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BSE-PES/Data/diatomics/BF/TZ/bf_bf-33.out
Pierre-Francois Loos 6ff9ad3d11 revision
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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 15:51:26 2019
Host name : nazare062.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 3.300
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.21071248 Isotope 1
5 : 0.00000000 0.00000000 -2.08928752 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 -2.0892875224
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2107124776
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 : 1.746285 0.000000
Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.746285
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 21.255647 0.000000 1.000000 0.000000
IC 21.255647 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 23776.22 MHz ( 0.793089 cm-1)
@ Nuclear repulsion energy : 13.636363636364 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 0.44997469 1.14372150 3.81504427
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 0.64 seconds
Total CPU time used in HERMIT: 0.68 seconds
Total wall time used in HERMIT: 0.19 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
-26.383225 -7.696234 -1.637940 -0.790072 -0.437012
-0.240617
Huckel EWMO eigenvalues for symmetry : 2
-0.743116 -0.296784
Huckel EWMO eigenvalues for symmetry : 3
-0.743116 -0.296784
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:51:26 2019
Host name : nazare062.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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.951244098 1.53D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.987787
@ MULPOP B 0.70; F -0.70;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.032051465 8.03D-01 -8.08D-02 5 1 1 0
Virial theorem: -V/T = 2.014313
@ MULPOP B 0.42; F -0.42;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.054596410 1.15D-01 -2.25D-02 5 1 1 0
Virial theorem: -V/T = 2.003126
@ MULPOP B 0.48; F -0.48;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.056756630 4.99D-02 -2.16D-03 5 1 1 0
Virial theorem: -V/T = 2.003336
@ MULPOP B 0.48; F -0.48;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.057341478 2.18D-02 -5.85D-04 5 1 1 0
Virial theorem: -V/T = 2.003492
@ MULPOP B 0.48; F -0.48;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.057482837 3.94D-03 -1.41D-04 5 1 1 0
Virial theorem: -V/T = 2.003475
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 7 -124.057486694 6.43D-04 -3.86D-06 5 1 1 0
Virial theorem: -V/T = 2.003473
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 8 -124.057486762 1.37D-04 -6.80D-08 5 1 1 0
Virial theorem: -V/T = 2.003475
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 9 -124.057486763 1.45D-05 -1.02D-09 5 1 1 0
Virial theorem: -V/T = 2.003473
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 10 -124.057486763 2.49D-06 -1.49D-11 5 1 1 0
Virial theorem: -V/T = 2.003473
@ MULPOP B 0.47; F -0.47;
-----------------------------------------------------------------------------
@ 11 -124.057486763 5.26D-07 -9.66D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.057486763469 5.26D-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 -26.25258337 -7.81066052 -1.49951374 -0.66981385 -0.46230591
0.13600760 0.18441306 0.33778939 0.52101542 0.63073785
0.78373667 0.99692632 1.16151485 1.52982843 1.83911925
1.88903362 1.97545165 2.32185796 2.38740443 2.66625832
3.13803716 3.65316983 3.94638065 4.74838493 5.47333394
2 B1 -0.59100171 0.02923295 0.28091635 0.58713629 1.03506290
1.13161884 1.79155682 1.86742836 2.05438978 2.39970774
2.83119430 4.07703362 7.44812003 7.50600636 9.07217678
9.14196322
3 B2 -0.59100171 0.02923295 0.28091635 0.58713629 1.03506290
1.13161884 1.79155682 1.86742836 2.05438978 2.39970774
2.83119430 4.07703362 7.44812003 7.50600636 9.07217678
9.14196322
4 A2 0.52101542 1.83911925 1.97545165 2.38740443 7.44751261
8.92563186
E(LUMO) : 0.02923295 au (symmetry 3)
- E(HOMO) : -0.46230591 au (symmetry 1)
------------------------------------------
gap : 0.49153886 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.399 0.082
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.057486763469
@ Nuclear repulsion: 13.636363636364
@ Electronic energy: -137.693850399833
@ Final gradient norm: 0.000000526479
Date and time (Linux) : Wed Oct 9 15:51:26 2019
Host name : nazare062.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 -0.0046 0.0069 -0.0056 0.0036 -0.0007
2 B :s 0.0004 -0.0085 0.0719 -0.5911 -0.8143 0.3118 -0.3547
3 B :s -0.0001 0.0024 -0.0046 -0.0203 -0.0153 0.0676 -1.0890
4 B :s 0.0002 -0.0016 -0.0077 0.1595 -0.0226 -0.1324 4.7574
5 B :pz -0.0003 0.0095 0.0721 -0.1779 0.4301 0.7205 0.1786
6 B :pz 0.0011 -0.0078 -0.0213 0.0352 -0.0143 -0.5130 0.1339
7 B :pz 0.0004 -0.0030 -0.0162 0.0762 -0.0752 0.8170 -0.1346
8 B :dxx -0.0000 0.0006 -0.0027 0.0015 -0.0062 0.0135 -0.1509
9 B :dyy -0.0000 0.0006 -0.0027 0.0015 -0.0062 0.0135 -0.1509
10 B :dzz -0.0000 0.0007 0.0065 -0.0178 0.0125 0.0028 -0.1432
11 B :dxx -0.0001 0.0016 -0.0050 -0.0079 -0.0051 0.0664 -0.8069
12 B :dyy -0.0001 0.0016 -0.0050 -0.0079 -0.0051 0.0664 -0.8069
13 B :dzz 0.0003 0.0009 0.0038 -0.0169 0.0135 0.0332 -0.8595
14 B :fxxz -0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0385 -0.0072
15 B :fyyz -0.0001 0.0001 -0.0003 0.0009 -0.0015 0.0385 -0.0072
16 B :fzzz -0.0000 -0.0001 0.0037 -0.0061 0.0018 0.0361 -0.0087
17 F :s 0.9949 0.0000 -0.0074 0.0036 -0.0011 -0.0043 -0.0016
18 F :s -0.0178 0.0004 0.9435 0.1634 0.0281 -0.2230 -0.0790
19 F :s 0.0062 -0.0004 0.0017 -0.0038 0.0001 0.0719 0.0317
20 F :s -0.0000 0.0025 0.0130 0.0639 0.0161 -0.6614 -0.2244
21 F :pz -0.0013 -0.0003 -0.0233 0.7138 -0.4655 0.3080 -0.0395
22 F :pz 0.0002 -0.0007 -0.0168 0.0035 0.0049 -0.0243 0.0344
23 F :pz 0.0010 -0.0011 0.0018 0.0125 -0.0417 0.1248 -0.0687
27 F :dxx 0.0027 -0.0003 0.0008 -0.0008 -0.0016 0.0567 0.0295
28 F :dyy 0.0027 -0.0003 0.0008 -0.0008 -0.0016 0.0567 0.0295
29 F :dzz 0.0026 -0.0000 0.0045 -0.0139 0.0048 0.0565 0.0139
Orbital 8 9 10 11 12 13 14
1 B :s 0.0301 0.0000 0.1853 -0.4541 0.1523 0.0746 0.0500
2 B :s 0.3574 0.0000 1.0355 -2.6549 0.5708 0.3437 0.1566
3 B :s 0.2014 0.0000 -0.2503 1.4193 0.1122 -0.0728 0.4163
4 B :s -1.0704 -0.0000 0.4970 -3.1497 -1.1349 0.4969 -0.5987
5 B :pz 0.5599 0.0000 0.3539 0.3660 -0.4434 3.0778 -3.9422
6 B :pz 1.3276 -0.0000 0.4007 0.1368 0.7235 -4.2482 7.3734
7 B :pz -1.5197 -0.0000 0.1574 0.0055 -0.4235 0.0047 1.2387
8 B :dxx 0.0259 -0.0226 -0.0258 0.1958 -0.0013 -0.0314 0.0487
9 B :dyy 0.0259 0.0226 -0.0258 0.1958 -0.0013 -0.0314 0.0487
10 B :dzz 0.0279 0.0000 -0.0674 0.1802 0.0543 0.0736 0.0834
11 B :dxx 0.1968 0.5115 -0.5466 1.2209 0.2730 -0.0765 0.1580
12 B :dyy 0.1968 -0.5115 -0.5466 1.2209 0.2730 -0.0765 0.1580
13 B :dzz -0.0211 0.0000 0.6635 1.6760 -0.1976 0.1156 1.3321
14 B :fxxz -0.0733 0.0031 -0.0183 0.0021 -0.0494 0.2688 -0.3298
15 B :fyyz -0.0733 -0.0031 -0.0183 0.0021 -0.0494 0.2688 -0.3298
16 B :fzzz -0.0996 -0.0000 0.0274 0.0293 0.0152 0.3823 -0.3980
17 F :s -0.0096 -0.0000 0.0541 0.0297 0.0227 0.0634 0.1199
18 F :s -0.0713 -0.0000 -0.0713 -0.0154 -0.0939 0.5058 0.6236
19 F :s -0.1072 -0.0000 -0.0491 -0.0143 -0.3649 0.6366 0.8016
20 F :s 0.8240 0.0000 -0.9903 -0.7280 1.8768 -3.5822 -6.1231
21 F :pz 0.3759 0.0000 0.0872 0.0331 -0.2705 -0.0131 0.0837
22 F :pz -0.0151 -0.0000 -0.2355 -0.1543 -1.1125 -0.4809 -0.7456
23 F :pz 0.0162 0.0000 0.9491 0.7150 1.2746 0.8248 2.2967
24 F :dxx -0.0094 0.0008 -0.0142 -0.0062 -0.0378 0.0484 0.0572
25 F :dyy -0.0094 -0.0008 -0.0142 -0.0062 -0.0378 0.0484 0.0572
26 F :dzz -0.0089 0.0000 -0.0027 -0.0015 -0.0329 0.0596 0.0637
27 F :dxx -0.0934 0.0067 -0.0058 0.0107 -0.2652 0.4760 0.5963
28 F :dyy -0.0934 -0.0067 -0.0058 0.0107 -0.2652 0.4760 0.5963
29 F :dzz -0.0583 0.0000 -0.0472 -0.0231 -0.2571 0.5069 0.6884
30 F :fxxz 0.0040 -0.0003 0.0149 0.0091 0.0755 0.0263 0.0484
31 F :fyyz 0.0040 0.0003 0.0149 0.0091 0.0755 0.0263 0.0484
32 F :fzzz 0.0009 0.0000 0.0163 0.0099 0.0760 0.0298 0.0469
Orbital 15
8 B :dxx 0.0259
9 B :dyy -0.0259
11 B :dxx -0.0290
12 B :dyy 0.0290
14 B :fxxz 0.4699
15 B :fyyz -0.4699
27 F :dxx 0.1352
28 F :dyy -0.1352
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1062 -0.8181 0.2401 -0.1145 0.2385 4.6125 0.0803
2 B :px 0.0138 0.2166 1.7700 0.1996 -0.4577 -6.9272 -0.3287
3 B :px -0.0048 -0.3817 -1.4449 -0.1028 -0.3485 -0.5915 0.0474
4 B :dxz -0.0096 -0.0028 0.0078 0.0411 -0.0118 0.0071 0.4784
5 B :dxz -0.0298 0.0208 0.0048 -1.0870 -0.5018 -0.0331 -0.2934
6 B :fxxx 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
7 B :fxyy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
8 B :fxzz -0.0081 -0.0133 -0.1178 -0.0126 0.0010 0.4875 0.5021
9 F :px -0.9365 0.2218 0.0116 0.2422 -0.2520 0.0577 -0.2321
10 F :px 0.0103 -0.0488 -0.0500 0.1144 -1.3857 0.0600 0.2164
11 F :px -0.0477 0.0837 0.0638 0.0894 1.7238 -0.0158 0.0219
13 F :dxz 0.0128 0.0060 -0.0071 -0.0022 0.0399 0.0161 -0.3753
14 F :fxxx -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
15 F :fxyy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
16 F :fxzz -0.0022 0.0034 0.0044 -0.0080 0.0953 -0.0034 -0.0100
Orbital 8 9 10 11
1 B :px 0.0000 -0.0231 0.3396 0.4552
2 B :px 0.0000 -0.1539 -5.5178 -0.5063
3 B :px 0.0000 0.1145 0.6318 -0.1957
4 B :dxz -0.0000 -1.1134 0.0365 -0.0493
5 B :dxz 0.0000 0.7104 -0.0785 -0.3814
6 B :fxxx -0.2041 -0.0354 0.8646 0.1014
7 B :fxyy 0.6124 -0.0354 0.8646 0.1014
8 B :fxzz 0.0000 0.2935 0.7838 -0.4449
9 F :px -0.0000 0.0221 -0.0191 0.0185
10 F :px 0.0000 -0.0202 0.0371 -0.1837
11 F :px -0.0000 -0.3093 0.0941 0.5013
13 F :dxz -0.0000 -0.0903 -0.0543 -1.0231
14 F :fxxx -0.0004 0.0061 -0.0031 0.0127
15 F :fxyy 0.0013 0.0061 -0.0031 0.0127
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1062 -0.8181 0.2401 -0.1145 0.2385 4.6125 0.0803
2 B :py 0.0138 0.2166 1.7700 0.1996 -0.4577 -6.9272 -0.3287
3 B :py -0.0048 -0.3817 -1.4449 -0.1028 -0.3485 -0.5915 0.0474
4 B :dyz -0.0096 -0.0028 0.0078 0.0411 -0.0118 0.0071 0.4784
5 B :dyz -0.0298 0.0208 0.0048 -1.0870 -0.5018 -0.0331 -0.2934
6 B :fxxy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
7 B :fyyy 0.0000 -0.0166 -0.1142 -0.0160 0.0360 0.4754 -0.0835
8 B :fyzz -0.0081 -0.0133 -0.1178 -0.0126 0.0010 0.4875 0.5021
9 F :py -0.9365 0.2218 0.0116 0.2422 -0.2520 0.0577 -0.2321
10 F :py 0.0103 -0.0488 -0.0500 0.1144 -1.3857 0.0600 0.2164
11 F :py -0.0477 0.0837 0.0638 0.0894 1.7238 -0.0158 0.0219
13 F :dyz 0.0128 0.0060 -0.0071 -0.0022 0.0399 0.0161 -0.3753
14 F :fxxy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
15 F :fyyy -0.0008 0.0038 0.0033 -0.0089 0.0961 -0.0037 -0.0183
16 F :fyzz -0.0022 0.0034 0.0044 -0.0080 0.0953 -0.0034 -0.0100
Orbital 8 9 10 11
1 B :py 0.0000 -0.0231 0.3396 0.4552
2 B :py 0.0000 -0.1539 -5.5178 -0.5063
3 B :py 0.0000 0.1145 0.6318 -0.1957
4 B :dyz -0.0000 -1.1134 0.0365 -0.0493
5 B :dyz 0.0000 0.7104 -0.0785 -0.3814
6 B :fxxy 0.6124 -0.0354 0.8646 0.1014
7 B :fyyy -0.2041 -0.0354 0.8646 0.1014
8 B :fyzz 0.0000 0.2935 0.7838 -0.4449
9 F :py -0.0000 0.0221 -0.0191 0.0185
10 F :py 0.0000 -0.0202 0.0371 -0.1837
11 F :py -0.0000 -0.3093 0.0941 0.5013
13 F :dyz -0.0000 -0.0903 -0.0543 -1.0231
14 F :fxxy 0.0013 0.0061 -0.0031 0.0127
15 F :fyyy -0.0004 0.0061 -0.0031 0.0127
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0452 -0.0518 1.1920 0.1085 -0.0025 -0.0123
2 B :dxy 1.0231 0.0580 -0.6126 -0.1399 0.0201 0.0370
3 B :fxyz 0.0063 -0.9398 -0.0112 -0.3507 0.0503 0.0429
4 F :dxy 0.0015 0.0074 0.0006 -0.0093 -0.0188 1.1600
5 F :dxy 0.0133 -0.2704 -0.0706 0.9730 0.0062 -0.5826
6 F :fxyz -0.0007 0.0105 -0.0014 0.0009 1.0008 0.0183
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:51:26 2019
Host name : nazare062.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 : -124.4196425362077036
Iter. 1: Coupled cluster CC2 energy : -124.4189542787658098
Iter. 2: Coupled cluster CC2 energy : -124.4262653887589067
Iter. 3: Coupled cluster CC2 energy : -124.4305429252776634
Iter. 4: Coupled cluster CC2 energy : -124.4315398886711250
Iter. 5: Coupled cluster CC2 energy : -124.4317302735969548
Iter. 6: Coupled cluster CC2 energy : -124.4318646364811372
Iter. 7: Coupled cluster CC2 energy : -124.4319100792298372
Iter. 8: Coupled cluster CC2 energy : -124.4319002281141593
Iter. 9: Coupled cluster CC2 energy : -124.4318992734774980
Iter. 10: Coupled cluster CC2 energy : -124.4318993287752733
Iter. 11: Coupled cluster CC2 energy : -124.4318989024881574
Iter. 12: Coupled cluster CC2 energy : -124.4318986375024281
Iter. 13: Coupled cluster CC2 energy : -124.4318984276348630
Iter. 14: Coupled cluster CC2 energy : -124.4318982943062792
Iter. 15: Coupled cluster CC2 energy : -124.4318982501469861
Iter. 16: Coupled cluster CC2 energy : -124.4318982358635282
Iter. 17: Coupled cluster CC2 energy : -124.4318982362900101
CC2 energy converged to within 0.10D-07 is -124.431898236290
Final 2-norm of the CC vector function: 3.82378954D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0574867635
Total MP2 energy: -124.4196425362
Total CC2 energy: -124.4318982363
+--------------------------------------------+
! 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 0.2200014661 5.9865444213
2 0.2215388673 6.0283792356
3 0.3421278042 9.3097711288
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.211896770170554
@@ 1 2 -124.210359368987099
@@ 1 3 -124.089770432095534
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3810 %
Double Excitation Contribution : 9.6190 %
||T1||/||T2|| : 3.0653
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 | | 0.655000 |
| 3 3 | 1 1 | 151 | | -0.655000 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.067091 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.067091 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.108476 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.108476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.190138
Printed all double excitations greater than 0.062029
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8267 %
Double Excitation Contribution : 12.1733 %
||T1||/||T2|| : 2.6860
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 | | 0.631100 |
| 3 3 | 1 1 | 151 | | 0.631100 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.105829 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.178747 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.105829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.187432
Printed all double excitations greater than 0.069780
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.3098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6442 %
Double Excitation Contribution : 5.3558 %
||T1||/||T2|| : 4.2037
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 | | 0.916735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.054649 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.053331 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.070237 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.070237 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.048947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.194571
Printed all double excitations greater than 0.046285
--------------------------
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 0.2134244297 5.8075741572
2 0.2185702959 5.9476002990
3 0.2434228385 6.6238723826
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.218473806557995
@@ 1 2 -124.213327940375748
@@ 1 3 -124.188475397837692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3075 %
Double Excitation Contribution (+/-): 1.9395 % / 1.7531 %
||T1||/||T2|| : 5.1070
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 | | 0.674483 |
| 3 3 | 1 1 | 151 | | 0.674483 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.084386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.196273
Printed all double excitations greater than 0.038432
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0557 %
Double Excitation Contribution (+/-): 1.1946 % / 2.7497 %
||T1||/||T2|| : 4.9349
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 | | -0.675173 |
| 3 3 | 1 1 | 151 | | 0.675173 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.093890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039721
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1482 %
Double Excitation Contribution (+/-): 0.2527 % / 0.5991 %
||T1||/||T2|| : 10.7888
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 | | 0.888988 |
| 1 1 | 3 5 | 111 | | 0.413251 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.021252 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.023692 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.021252 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.023692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.199146
Printed all double excitations greater than 0.018459
*******************************************************************************
--------------------------
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. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1978937900 5.3849639516
2 0.3335249887 9.0756766124
3 0.3698818727 10.0649977511
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.234004446322899
@@ 2 2 -124.098373247544004
@@ 2 3 -124.062016363562989
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0950 %
Double Excitation Contribution : 5.9050 %
||T1||/||T2|| : 3.9918
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 | | -0.247398 |
| 2 1 | 1 5 | 61 | | 0.907387 |
| 2 1 | 2 5 | 62 | | -0.203524 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.051667 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080005 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070368 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.072382 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.062025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3479 %
Double Excitation Contribution : 8.6521 %
||T1||/||T2|| : 3.2493
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 | | 0.884716 |
| 1 2 | 3 1 | 78 | | 0.270397 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 8 3 5 | 37 116 | 12457 | 0.063255 |
| 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | 0.064750 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.089089 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.068119 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.124048 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.103975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3890 %
Double Excitation Contribution : 7.6110 %
||T1||/||T2|| : 3.4841
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 | | -0.195296 |
| 2 1 | 1 4 | 46 | | 0.871967 |
| 2 1 | 1 5 | 61 | | 0.289518 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.069231 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.064003 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074191 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.064230 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070162 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.057195 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.083915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055176
*******************************************************************************
--------------------------
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. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1083225021 2.9476052237
2 0.3033807076 8.2554089961
3 0.3205374358 8.7222673183
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.323575734170944
@@ 2 2 -124.128517528700201
@@ 2 3 -124.111360800524778
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4587 %
||T1||/||T2|| : 12.8165
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 | | 0.938182 |
| 2 1 | 2 5 | 62 | | -0.304277 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.015808 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.016117 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.019897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1095 %
Double Excitation Contribution (+/-): 0.7687 % / 2.1219 %
||T1||/||T2|| : 5.7962
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 | | -0.330154 |
| 2 1 | 1 4 | 46 | | 0.871429 |
| 2 1 | 2 4 | 47 | | -0.242349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042959 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040801 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042042 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.034574 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.035559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1984 %
Double Excitation Contribution (+/-): 0.7121 % / 2.0895 %
||T1||/||T2|| : 5.8901
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 | | 0.871331 |
| 1 2 | 3 1 | 78 | | 0.278728 |
| 2 1 | 1 4 | 46 | | 0.306526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.036609 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.057225 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.044231 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.050074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
*******************************************************************************
--------------------------
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. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1978937900 5.3849639516
2 0.3335249887 9.0756766124
3 0.3698818727 10.0649977511
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.234004446322885
@@ 3 2 -124.098373247543989
@@ 3 3 -124.062016363562975
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0950 %
Double Excitation Contribution : 5.9050 %
||T1||/||T2|| : 3.9918
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 | | -0.247398 |
| 3 1 | 1 5 | 61 | | 0.907387 |
| 3 1 | 2 5 | 62 | | -0.203524 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.051667 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070368 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080005 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.072382 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.062025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.194005
Printed all double excitations greater than 0.048600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3479 %
Double Excitation Contribution : 8.6521 %
||T1||/||T2|| : 3.2493
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 | | 0.884716 |
| 1 3 | 3 1 | 84 | | 0.270397 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 17 4 5 | 55 125 | 13447 | 0.063255 |
| 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | 0.064750 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.103975 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.124048 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.089089 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.068119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.191152
Printed all double excitations greater than 0.058829
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3890 %
Double Excitation Contribution : 7.6110 %
||T1||/||T2|| : 3.4841
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 | | -0.195296 |
| 3 1 | 1 4 | 46 | | 0.871967 |
| 3 1 | 1 5 | 61 | | 0.289518 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.064003 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.069231 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074191 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.064230 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.083915 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.057195 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.070162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.192238
Printed all double excitations greater than 0.055176
*******************************************************************************
--------------------------
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. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1083225021 2.9476052237
2 0.3033807076 8.2554089961
3 0.3205374358 8.7222673183
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.323575734170930
@@ 3 2 -124.128517528700186
@@ 3 3 -124.111360800524764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3949 %
Double Excitation Contribution (+/-): 0.1464 % / 0.4587 %
||T1||/||T2|| : 12.8165
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 | | 0.938182 |
| 3 1 | 2 5 | 62 | | -0.304277 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.019897 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.015808 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.016117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015558
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1095 %
Double Excitation Contribution (+/-): 0.7687 % / 2.1219 %
||T1||/||T2|| : 5.7962
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 | | -0.330154 |
| 3 1 | 1 4 | 46 | | 0.871429 |
| 3 1 | 2 4 | 47 | | -0.242349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042042 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042959 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.035559 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.034574 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197088
Printed all double excitations greater than 0.034003
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7223 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1984 %
Double Excitation Contribution (+/-): 0.7121 % / 2.0895 %
||T1||/||T2|| : 5.8901
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 | | 0.871331 |
| 1 3 | 3 1 | 84 | | 0.278728 |
| 3 1 | 1 4 | 46 | | 0.306526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.050074 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.057225 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.036609 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.044231 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197178
Printed all double excitations greater than 0.033476
*******************************************************************************
--------------------------
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 0.2200012073 5.9865373787
2 0.2218336158 6.0363997499
3 0.5126121324 13.9488856857
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.211897028982094
@@ 4 2 -124.210064620501470
@@ 4 3 -123.919286103880893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2456 %
Double Excitation Contribution : 11.7544 %
||T1||/||T2|| : 2.7400
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 | | 0.647193 |
| 3 2 | 1 1 | 31 | | 0.647240 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103238 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.103231 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111135 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.187878
Printed all double excitations greater than 0.068569
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0364 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9578 %
Double Excitation Contribution : 11.0422 %
||T1||/||T2|| : 2.8383
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 | | 0.649928 |
| 3 2 | 1 1 | 31 | | -0.649883 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.066613 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.099306 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099314 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.099314 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.066619 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.099306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9450
Printed all single excitations greater than 0.188635
Printed all double excitations greater than 0.066460
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6413 %
Double Excitation Contribution : 11.3587 %
||T1||/||T2|| : 2.7935
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 | | 0.646602 |
| 3 2 | 2 1 | 32 | | 0.646445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.071773 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.071789 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.106699 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.106674 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.097313 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.097334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.188299
Printed all double excitations greater than 0.067405
*******************************************************************************
--------------------------
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 0.2185700311 5.9475930923
2 0.2214429430 6.0257690039
3 0.5134905726 13.9727892583
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.213328205215717
@@ 4 2 -124.210455293240159
@@ 4 3 -123.918407663721723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0557 %
Double Excitation Contribution (+/-): 1.1947 % / 2.7497 %
||T1||/||T2|| : 4.9348
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 | | 0.675112 |
| 3 2 | 1 1 | 31 | | 0.675233 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044882 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.044873 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049007 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.196016
Printed all double excitations greater than 0.039721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7924 %
Double Excitation Contribution (+/-): 1.2173 % / 2.9903 %
||T1||/||T2|| : 4.7714
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 | | 0.674592 |
| 3 2 | 1 1 | 31 | | -0.674575 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.047378 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.047380 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055638 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.055636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.195747
Printed all double excitations greater than 0.041025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5400 %
Double Excitation Contribution (+/-): 1.4886 % / 2.9714 %
||T1||/||T2|| : 4.6283
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 | | 0.672031 |
| 3 2 | 2 1 | 32 | | 0.672124 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.042290 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.054594 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.054602 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.049735 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.042284 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.049728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042238
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 : -124.4318982362900101
Iter. 1: Coupled cluster CCSD energy : -124.4163093983755317
Iter. 2: Coupled cluster CCSD energy : -124.4252467255349330
Iter. 3: Coupled cluster CCSD energy : -124.4320741220340238
Iter. 4: Coupled cluster CCSD energy : -124.4313372604863446
Iter. 5: Coupled cluster CCSD energy : -124.4314900630715783
Iter. 6: Coupled cluster CCSD energy : -124.4313163727276219
Iter. 7: Coupled cluster CCSD energy : -124.4312484132621961
Iter. 8: Coupled cluster CCSD energy : -124.4312477453433274
Iter. 9: Coupled cluster CCSD energy : -124.4312520233096251
Iter. 10: Coupled cluster CCSD energy : -124.4312502552505038
Iter. 11: Coupled cluster CCSD energy : -124.4312511067999338
Iter. 12: Coupled cluster CCSD energy : -124.4312509052933819
Iter. 13: Coupled cluster CCSD energy : -124.4312509469172312
Iter. 14: Coupled cluster CCSD energy : -124.4312507505887027
Iter. 15: Coupled cluster CCSD energy : -124.4312507270894628
Iter. 16: Coupled cluster CCSD energy : -124.4312507614813512
Iter. 17: Coupled cluster CCSD energy : -124.4312507578279821
CCSD energy converged to within 0.10D-07 is -124.431250757828
Final 2-norm of the CC vector function: 6.60125643D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4318982363
Total CCSD energy: -124.4312507578
+--------------------------------------------+
! 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 0.2562718163 6.9735108565
2 0.2745422341 7.4706742128
3 0.3568021987 9.7090817162
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.174978941490906
@@ 1 2 -124.156708523771698
@@ 1 3 -124.074448559112398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1059 %
Double Excitation Contribution : 7.8941 %
||T1||/||T2|| : 3.4158
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 | | 0.662289 |
| 3 3 | 1 1 | 151 | | -0.662289 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.073834 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.058289 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.073834 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.058289 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.060718 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.060718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.191944
Printed all double excitations greater than 0.056193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4078 %
Double Excitation Contribution : 7.5922 %
||T1||/||T2|| : 3.4888
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 | | -0.363597 |
| 2 2 | 1 1 | 136 | | 0.594923 |
| 3 3 | 1 1 | 151 | | 0.594923 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.055880 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.058759 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.058759 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9256
Printed all single excitations greater than 0.192258
Printed all double excitations greater than 0.055108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7091 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7534 %
Double Excitation Contribution : 8.2466 %
||T1||/||T2|| : 3.3356
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 | | 0.819144 |
| 2 2 | 1 1 | 136 | | 0.293689 |
| 3 3 | 1 1 | 151 | | 0.293689 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.081520 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.065153 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.068890 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.065153 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.068890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9317
Printed all single excitations greater than 0.191576
Printed all double excitations greater than 0.057434
--------------------------
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 0.2428440612 6.6081230517
2 0.2471397966 6.7250159597
3 0.2520807216 6.8594653683
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.188406696653587
@@ 1 2 -124.184110961198414
@@ 1 3 -124.179170036193824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8989 %
Double Excitation Contribution (+/-): 0.8038 % / 1.2973 %
||T1||/||T2|| : 6.8260
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 | | 0.531198 |
| 1 1 | 3 5 | 111 | | 0.258588 |
| 2 2 | 1 1 | 136 | | 0.536139 |
| 3 3 | 1 1 | 151 | | 0.536139 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.029827 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.031063 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.029827 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.031063 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.032851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197888
Printed all double excitations greater than 0.028990
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7250 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6847 %
Double Excitation Contribution (+/-): 0.3139 % / 1.0014 %
||T1||/||T2|| : 8.6620
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 | | 0.802365 |
| 1 1 | 3 5 | 111 | | 0.380372 |
| 2 2 | 1 1 | 136 | | -0.286614 |
| 3 3 | 1 1 | 151 | | -0.286614 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.025468 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.025468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198680
Printed all double excitations greater than 0.022937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2293 %
Double Excitation Contribution (+/-): 0.8103 % / 1.9605 %
||T1||/||T2|| : 5.9238
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 | | -0.679766 |
| 3 3 | 1 1 | 151 | | 0.679766 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.037938 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.038903 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.037938 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.038903 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.048797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033291
*******************************************************************************
--------------------------
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 0.2040873574 5.5534994953
2 0.3379052231 9.1948688530
3 0.3747742379 10.1981257786
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.227163400401224
@@ 2 2 -124.093345534702067
@@ 2 3 -124.056476519962544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2063 %
Double Excitation Contribution : 6.7937 %
||T1||/||T2|| : 3.7040
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 | | -0.210355 |
| 2 1 | 1 5 | 61 | | 0.909687 |
| 2 1 | 2 5 | 62 | | -0.210899 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.054001 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.054435 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.093714 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.077487 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.059363 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193087
Printed all double excitations greater than 0.052129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1501 %
Double Excitation Contribution : 8.8499 %
||T1||/||T2|| : 3.2093
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 | | 0.865967 |
| 1 2 | 3 1 | 78 | | 0.320105 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.122686 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.084417 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.078744 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.059878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.190945
Printed all double excitations greater than 0.059498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6184 %
Double Excitation Contribution : 12.3816 %
||T1||/||T2|| : 2.6602
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 | | -0.201557 |
| 2 1 | 1 4 | 46 | | 0.861541 |
| 2 1 | 1 5 | 61 | | 0.222856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.181562 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.129604 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.082642 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.092068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.187209
Printed all double excitations greater than 0.070375
*******************************************************************************
--------------------------
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 0.1167840357 3.1778552660
2 0.3112724357 8.4701538416
3 0.3250435954 8.8448861587
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.314466722093002
@@ 2 2 -124.119978322136660
@@ 2 3 -124.106207162453615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2969 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5988 %
||T1||/||T2|| : 11.8838
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 | | 0.936776 |
| 2 1 | 2 5 | 62 | | -0.304547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.019220 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.017606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2032 %
Double Excitation Contribution (+/-): 0.4401 % / 2.3567 %
||T1||/||T2|| : 5.8953
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 | | -0.483196 |
| 2 1 | 1 4 | 46 | | 0.785196 |
| 2 1 | 2 4 | 47 | | -0.218145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.057781 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.040811 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.045227 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.039849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4041 %
Double Excitation Contribution (+/-): 0.3888 % / 2.2071 %
||T1||/||T2|| : 6.1256
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 | | 0.786998 |
| 1 2 | 3 1 | 78 | | 0.295224 |
| 2 1 | 1 4 | 46 | | 0.465607 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.043653 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.034701 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.038313 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.035234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032224
*******************************************************************************
--------------------------
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 0.2040873574 5.5534994953
2 0.3379052231 9.1948688530
3 0.3747742379 10.1981257786
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.227163400401224
@@ 3 2 -124.093345534702067
@@ 3 3 -124.056476519962544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2063 %
Double Excitation Contribution : 6.7937 %
||T1||/||T2|| : 3.7040
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 | | -0.210355 |
| 3 1 | 1 5 | 61 | | 0.909687 |
| 3 1 | 2 5 | 62 | | -0.210899 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.054001 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.054435 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.059363 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.093714 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.077487 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.059363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.193087
Printed all double excitations greater than 0.052129
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1501 %
Double Excitation Contribution : 8.8499 %
||T1||/||T2|| : 3.2093
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 | | 0.865967 |
| 1 3 | 3 1 | 84 | | 0.320105 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.059878 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.078744 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.122686 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.084417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.190945
Printed all double excitations greater than 0.059498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1981 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.6184 %
Double Excitation Contribution : 12.3816 %
||T1||/||T2|| : 2.6602
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 | | -0.201557 |
| 3 1 | 1 4 | 46 | | 0.861541 |
| 3 1 | 1 5 | 61 | | 0.222856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.181562 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.129604 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.092068 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.082642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.187209
Printed all double excitations greater than 0.070375
*******************************************************************************
--------------------------
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 0.1167840357 3.1778552660
2 0.3112724357 8.4701538416
3 0.3250435954 8.8448861587
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.314466722093002
@@ 3 2 -124.119978322136660
@@ 3 3 -124.106207162453629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2969 %
Double Excitation Contribution (+/-): 0.1043 % / 0.5988 %
||T1||/||T2|| : 11.8838
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 | | 0.936776 |
| 3 1 | 2 5 | 62 | | -0.304547 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.019220 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.017606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199296
Printed all double excitations greater than 0.016770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2032 %
Double Excitation Contribution (+/-): 0.4401 % / 2.3567 %
||T1||/||T2|| : 5.8953
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 | | -0.483196 |
| 3 1 | 1 4 | 46 | | 0.785196 |
| 3 1 | 2 4 | 47 | | -0.218145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.057781 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.040811 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.045227 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.039849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033447
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4041 %
Double Excitation Contribution (+/-): 0.3888 % / 2.2071 %
||T1||/||T2|| : 6.1256
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 | | 0.786998 |
| 1 3 | 3 1 | 84 | | 0.295224 |
| 3 1 | 1 4 | 46 | | 0.465607 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.035234 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.038313 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.043653 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.034701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197387
Printed all double excitations greater than 0.032224
*******************************************************************************
--------------------------
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 0.2562706643 6.9734795074
2 0.2583302623 7.0295240192
3 0.4182147299 11.3802016980
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.174980093549138
@@ 4 2 -124.172920495575482
@@ 4 3 -124.013036027912278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2484 %
Double Excitation Contribution : 8.7516 %
||T1||/||T2|| : 3.2290
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 | | 0.659198 |
| 3 2 | 1 1 | 31 | | 0.659198 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.073496 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.063799 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.073496 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.063799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.191048
Printed all double excitations greater than 0.059166
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2920 %
Double Excitation Contribution : 7.7080 %
||T1||/||T2|| : 3.4603
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 | | 0.663034 |
| 3 2 | 1 1 | 31 | | -0.663034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.074466 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.058599 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.074466 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.058599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.192137
Printed all double excitations greater than 0.055526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.3608 %
Double Excitation Contribution : 91.6392 %
||T1||/||T2|| : 0.3021
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 | | 0.066246 |
| 3 2 | 1 1 | 31 | | 0.066246 |
| 4 1 | 1 5 | 25 | | -0.265409 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.837599 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.240912 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.240912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9470
Printed all single excitations greater than 0.057830
Printed all double excitations greater than 0.191457
*******************************************************************************
--------------------------
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 0.2520783198 6.8594000114
2 0.2559607074 6.9650451530
3 0.3933610525 10.7038987341
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.179172438015243
@@ 4 2 -124.175290050381847
@@ 4 3 -124.037889705281557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2291 %
Double Excitation Contribution (+/-): 0.8101 % / 1.9607 %
||T1||/||T2|| : 5.9237
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 | | 0.679763 |
| 3 2 | 1 1 | 31 | | 0.679763 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.037932 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.038908 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.037932 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.038908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.033292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8703 %
Double Excitation Contribution (+/-): 0.8154 % / 2.3143 %
||T1||/||T2|| : 5.5635
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 | | 0.679217 |
| 3 2 | 1 1 | 31 | | -0.679217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.037953 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.038961 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.037953 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.038961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.196845
Printed all double excitations greater than 0.035382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.7039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7481 %
Double Excitation Contribution (+/-): 4.1150 % / 91.1370 %
||T1||/||T2|| : 0.2233
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 | | 0.151320 |
| 3 2 | 1 1 | 31 | | -0.151320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.840236 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.259425 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.259425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.043580
Printed all double excitations greater than 0.195194
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 : -124.4312507578279821
Iter. 1: Coupled cluster CC3 energy : -124.4483724963386067
Iter. 2: Coupled cluster CC3 energy : -124.4472720035592488
Iter. 3: Coupled cluster CC3 energy : -124.4485990228990033
Iter. 4: Coupled cluster CC3 energy : -124.4492609386672228
Iter. 5: Coupled cluster CC3 energy : -124.4492665937938511
Iter. 6: Coupled cluster CC3 energy : -124.4492062707838045
Iter. 7: Coupled cluster CC3 energy : -124.4492251049211546
Iter. 8: Coupled cluster CC3 energy : -124.4492236286384781
Iter. 9: Coupled cluster CC3 energy : -124.4492239108191995
Iter. 10: Coupled cluster CC3 energy : -124.4492243601263937
Iter. 11: Coupled cluster CC3 energy : -124.4492244023705894
Iter. 12: Coupled cluster CC3 energy : -124.4492244205163587
Iter. 13: Coupled cluster CC3 energy : -124.4492244109924286
CC3 energy converged to within 0.10D-07 is -124.449224410992
Final 2-norm of the CC vector function: 3.71711580D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4312507578
Total CC3 energy: -124.4492244110
+--------------------------------------------+
! 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= 0.356802
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2315833576 6.3017037207
2 0.2376290032 6.4662141051
3 0.3466224773 9.4320774054
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.217641053375615
@@ 1 2 -124.211595407806954
@@ 1 3 -124.102601933698736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8343 %
Double Excitation Contribution : 16.1657 %
||T1||/||T2|| : 2.2773
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 | | 0.628423 |
| 3 3 | 1 1 | 151 | | -0.628423 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.121478 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.087758 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.121478 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.087758 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.125154 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.125154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.183122
Printed all double excitations greater than 0.080413
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5699 %
Double Excitation Contribution : 20.4301 %
||T1||/||T2|| : 1.9735
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 | | -0.281441 |
| 2 2 | 1 1 | 136 | | 0.564162 |
| 3 3 | 1 1 | 151 | | 0.564162 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.110001 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.110001 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.124508 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.233346 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.124508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.178404
Printed all double excitations greater than 0.090399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8496 %
Double Excitation Contribution : 12.1504 %
||T1||/||T2|| : 2.6889
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 | | 0.869259 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.082380 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.073799 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.073799 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077681 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.094251 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.085476 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.094251 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.085476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9009
Printed all single excitations greater than 0.187456
Printed all double excitations greater than 0.069715
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= 0.346622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231792 6.307372
2 0.238035 6.477261
3 0.346703 9.434275
Converged root to diff. -0.000081 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.102521181177735
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9129 %
Double Excitation Contribution : 16.0871 %
||T1||/||T2|| : 2.2839
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 | | 0.628738 |
| 3 3 | 1 1 | 151 | | -0.628738 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.121128 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.087570 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.121128 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.087570 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.124539 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.124539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9308
Printed all single excitations greater than 0.183208
Printed all double excitations greater than 0.080218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7436 %
Double Excitation Contribution : 20.2564 %
||T1||/||T2|| : 1.9841
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 | | -0.281887 |
| 2 2 | 1 1 | 136 | | 0.564810 |
| 3 3 | 1 1 | 151 | | 0.564810 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.109549 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.109549 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123783 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.231586 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.123783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9087
Printed all single excitations greater than 0.178598
Printed all double excitations greater than 0.090014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8786 %
Double Excitation Contribution : 12.1214 %
||T1||/||T2|| : 2.6926
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 | | 0.869011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.082406 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.073535 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.073535 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.077265 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.094120 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.085410 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.094120 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.085410 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9006
Printed all single excitations greater than 0.187487
Printed all double excitations greater than 0.069632
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= 0.238035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233895 6.364613
2 0.241855 6.581221
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= 0.241855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233828 6.362795
2 0.241739 6.578041
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= 0.241739
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233829 6.362818
2 0.241741 6.578117
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.207483067747901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6661 %
Double Excitation Contribution : 15.3339 %
||T1||/||T2|| : 2.3498
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 | | 0.631806 |
| 3 3 | 1 1 | 151 | | -0.631806 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.117494 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085633 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.117494 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085633 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.118922 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.118922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.184028
Printed all double excitations greater than 0.078317
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3088 %
Double Excitation Contribution : 18.6912 %
||T1||/||T2|| : 2.0857
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 | | -0.285999 |
| 2 2 | 1 1 | 136 | | 0.570556 |
| 3 3 | 1 1 | 151 | | 0.570556 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.105160 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.105160 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.117016 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.215623 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.117016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9104
Printed all single excitations greater than 0.180343
Printed all double excitations greater than 0.086467
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233965 6.366501
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233965
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233964 6.366476
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 -124.215260716573340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7154 %
Double Excitation Contribution : 15.2846 %
||T1||/||T2|| : 2.3543
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 | | 0.631997 |
| 3 3 | 1 1 | 151 | | -0.631997 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.117299 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085507 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.117299 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085507 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.118520 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.118520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9322
Printed all single excitations greater than 0.184082
Printed all double excitations greater than 0.078191
--------------------------
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= 0.252081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2270786979 6.1791256940
2 0.2325988125 6.3293356529
3 0.2438656990 6.6359232299
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.222145713110933
@@ 1 2 -124.216625598524132
@@ 1 3 -124.205358712036499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8735 %
Double Excitation Contribution (+/-): 3.1951 % / 2.9314 %
||T1||/||T2|| : 3.9144
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 | | 0.661615 |
| 3 3 | 1 1 | 151 | | 0.661615 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061907 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060457 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061907 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060457 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.105021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049504
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5563 %
Double Excitation Contribution (+/-): 1.8453 % / 4.5984 %
||T1||/||T2|| : 3.8104
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 | | -0.663794 |
| 3 3 | 1 1 | 151 | | 0.663794 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.061071 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.062746 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061071 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.062746 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.113632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.193449
Printed all double excitations greater than 0.050769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3767 %
Double Excitation Contribution (+/-): 0.3314 % / 1.2919 %
||T1||/||T2|| : 7.7848
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 | | 0.884218 |
| 1 1 | 3 5 | 111 | | 0.412362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.033951 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.033951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198370
Printed all double excitations greater than 0.025482
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= 0.243866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227173 6.181684
2 0.232712 6.332410
3 0.243900 6.636863
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.205324176225005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9008 %
Double Excitation Contribution (+/-): 3.1756 % / 2.9235 %
||T1||/||T2|| : 3.9237
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 | | 0.661694 |
| 3 3 | 1 1 | 151 | | 0.661694 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061779 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060338 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061779 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060338 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.104490 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.193805
Printed all double excitations greater than 0.049393
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5842 %
Double Excitation Contribution (+/-): 1.8381 % / 4.5777 %
||T1||/||T2|| : 3.8192
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 | | -0.663908 |
| 3 3 | 1 1 | 151 | | 0.663908 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.060936 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.062637 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.060936 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.062637 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.113119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.193478
Printed all double excitations greater than 0.050659
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.6369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3784 %
Double Excitation Contribution (+/-): 0.3309 % / 1.2907 %
||T1||/||T2|| : 7.7891
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 | | 0.884199 |
| 1 1 | 3 5 | 111 | | 0.412356 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.033910 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.033910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198372
Printed all double excitations greater than 0.025468
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= 0.232712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227308 6.185368
2 0.232875 6.336852
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= 0.232875
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227310 6.185417
2 0.232877 6.336899
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.216347660880544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9387 %
Double Excitation Contribution (+/-): 3.1488 % / 2.9125 %
||T1||/||T2|| : 3.9368
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 | | 0.661844 |
| 3 3 | 1 1 | 151 | | 0.661844 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061586 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060148 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061586 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060148 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.103767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.193844
Printed all double excitations greater than 0.049239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6233 %
Double Excitation Contribution (+/-): 1.8278 % / 4.5489 %
||T1||/||T2|| : 3.8317
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 | | -0.664073 |
| 3 3 | 1 1 | 151 | | 0.664073 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | 0.060725 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.062453 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.060725 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.062453 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | 0.112440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.193518
Printed all double excitations greater than 0.050504
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227375 6.187184
Converged root to diff. -0.000065 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.221849574922558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9563 %
Double Excitation Contribution (+/-): 3.1367 % / 2.9069 %
||T1||/||T2|| : 3.9429
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 | | 0.661910 |
| 3 3 | 1 1 | 151 | | 0.661910 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.061502 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.060061 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.061502 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.060061 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.103445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.193862
Printed all double excitations greater than 0.049168
*******************************************************************************
--------------------------
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= 0.374774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1999106471 5.4398454269
2 0.3266194672 8.8877678119
3 0.3524176992 9.5897734163
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.249313763855838
@@ 2 2 -124.122604943810984
@@ 2 3 -124.096806711755761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1168 %
Double Excitation Contribution : 9.8832 %
||T1||/||T2|| : 3.0196
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 | | -0.218667 |
| 2 1 | 1 5 | 61 | | 0.892139 |
| 2 1 | 2 5 | 62 | | -0.205022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.083238 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075752 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.115337 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.093081 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063614 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189860
Printed all double excitations greater than 0.062875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8160 %
Double Excitation Contribution : 19.1840 %
||T1||/||T2|| : 2.0525
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 | | 0.780509 |
| 1 2 | 3 1 | 78 | | 0.302231 |
| 2 1 | 1 4 | 46 | | 0.292999 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095614 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.173048 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111890 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.153721 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129898 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.112332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.179795
Printed all double excitations greater than 0.087599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3994 %
Double Excitation Contribution : 26.6006 %
||T1||/||T2|| : 1.6611
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 | | -0.313994 |
| 2 1 | 1 4 | 46 | | 0.728004 |
| 2 1 | 1 5 | 61 | | 0.237361 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.221693 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147235 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.175878 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.115622 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.207211 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.120331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.171347
Printed all double excitations greater than 0.103152
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= 0.352418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200028 5.443051
2 0.326870 8.894573
3 0.352894 9.602735
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= 0.352894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200026 5.442976
2 0.326864 8.894416
3 0.352884 9.602463
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.096340380821033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1801 %
Double Excitation Contribution : 9.8199 %
||T1||/||T2|| : 3.0304
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 | | -0.218469 |
| 2 1 | 1 5 | 61 | | 0.892518 |
| 2 1 | 2 5 | 62 | | -0.205126 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082589 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075010 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.114979 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.092847 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063572 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.189926
Printed all double excitations greater than 0.062673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0650 %
Double Excitation Contribution : 18.9350 %
||T1||/||T2|| : 2.0691
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 | | 0.782994 |
| 1 2 | 3 1 | 78 | | 0.303024 |
| 2 1 | 1 4 | 46 | | 0.289743 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094445 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.172553 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111683 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.150785 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129184 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.111468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.180072
Printed all double excitations greater than 0.087029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6887 %
Double Excitation Contribution : 26.3113 %
||T1||/||T2|| : 1.6735
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 | | -0.311044 |
| 2 1 | 1 4 | 46 | | 0.731263 |
| 2 1 | 1 5 | 61 | | 0.237799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.222275 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147720 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.173226 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.115362 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.205150 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.118960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.171684
Printed all double excitations greater than 0.102589
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= 0.326864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200160 5.446641
2 0.327141 8.901949
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= 0.327141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200159 5.446599
2 0.327137 8.901864
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 -124.122086929349052
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2501 %
Double Excitation Contribution : 9.7499 %
||T1||/||T2|| : 3.0425
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 | | -0.218201 |
| 2 1 | 1 5 | 61 | | 0.892955 |
| 2 1 | 2 5 | 62 | | -0.205221 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081880 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074210 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.114585 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.092596 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063522 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.062450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3337 %
Double Excitation Contribution : 18.6663 %
||T1||/||T2|| : 2.0874
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 | | 0.785704 |
| 1 2 | 3 1 | 78 | | 0.303849 |
| 2 1 | 1 4 | 46 | | 0.286064 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093279 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.172026 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111465 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.147552 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.128373 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.110517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.180370
Printed all double excitations greater than 0.086409
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200760 5.462964
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200757 5.462889
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.248466917950083
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5486 %
Double Excitation Contribution : 9.4514 %
||T1||/||T2|| : 3.0952
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 | | -0.217215 |
| 2 1 | 1 5 | 61 | | 0.894773 |
| 2 1 | 2 5 | 62 | | -0.205667 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078721 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.070694 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.112847 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.091471 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063304 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190314
Printed all double excitations greater than 0.061486
*******************************************************************************
--------------------------
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= 0.325044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1184344944 3.2227665319
2 0.2965008924 8.0681997012
3 0.3173884474 8.6365789863
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.330789916553542
@@ 2 2 -124.152723518611381
@@ 2 3 -124.131835963582958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9088 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9032 %
||T1||/||T2|| : 9.5205
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 | | -0.298160 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023418 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022838 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.025734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9555 %
Double Excitation Contribution (+/-): 1.5447 % / 6.4998 %
||T1||/||T2|| : 3.3809
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 | | -0.236288 |
| 2 1 | 1 4 | 46 | | 0.874143 |
| 2 1 | 2 4 | 47 | | -0.245634 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093856 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062091 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.086259 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.105405 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.078970 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.061529 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.071572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191787
Printed all double excitations greater than 0.056726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7103 %
Double Excitation Contribution (+/-): 0.9208 % / 4.3689 %
||T1||/||T2|| : 4.2314
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 | | 0.866445 |
| 1 2 | 3 1 | 78 | | 0.345085 |
| 2 1 | 1 4 | 46 | | 0.215472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.074879 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.054678 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.067625 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.054566 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.061750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194638
Printed all double excitations greater than 0.045999
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= 0.317388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118445 3.223059
2 0.296643 8.072065
3 0.317450 8.638255
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.131774381608324
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9108 %
Double Excitation Contribution (+/-): 0.1875 % / 0.9017 %
||T1||/||T2|| : 9.5294
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 | | 0.937486 |
| 2 1 | 2 5 | 62 | | -0.298170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023353 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022818 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.025682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0166 %
Double Excitation Contribution (+/-): 1.5284 % / 6.4550 %
||T1||/||T2|| : 3.3950
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 | | -0.237766 |
| 2 1 | 1 4 | 46 | | 0.874029 |
| 2 1 | 2 4 | 47 | | -0.245632 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093665 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062009 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.085477 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.104558 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.078765 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.061410 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.071079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7316 %
Double Excitation Contribution (+/-): 0.9157 % / 4.3526 %
||T1||/||T2|| : 4.2404
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 | | 0.866147 |
| 1 2 | 3 1 | 78 | | 0.344856 |
| 2 1 | 1 4 | 46 | | 0.217300 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.074696 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.054572 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.067419 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.054322 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.061522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045906
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= 0.296643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118475 3.223871
2 0.296979 8.081202
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= 0.296979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118475 3.223876
2 0.296980 8.081226
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 -124.152244804847939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9171 %
Double Excitation Contribution (+/-): 0.1859 % / 0.8969 %
||T1||/||T2|| : 9.5576
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 | | 0.937478 |
| 2 1 | 2 5 | 62 | | -0.298256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023180 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022776 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.025496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1805 %
Double Excitation Contribution (+/-): 1.4785 % / 6.3410 %
||T1||/||T2|| : 3.4334
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 | | -0.241230 |
| 2 1 | 1 4 | 46 | | 0.873902 |
| 2 1 | 2 4 | 47 | | -0.245603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093657 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062030 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.083053 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.102125 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.078381 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.061165 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.069234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055927
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118704 3.230113
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118705 3.230116
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 -124.330519822249826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.1752 % / 0.8615 %
||T1||/||T2|| : 9.7703
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 | | 0.937429 |
| 2 1 | 2 5 | 62 | | -0.298836 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021982 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022380 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.023961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
*******************************************************************************
--------------------------
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= 0.374774
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1999106471 5.4398454269
2 0.3266194672 8.8877678119
3 0.3524176992 9.5897734163
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.249313763855824
@@ 3 2 -124.122604943810984
@@ 3 3 -124.096806711755761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1168 %
Double Excitation Contribution : 9.8832 %
||T1||/||T2|| : 3.0196
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 | | -0.218667 |
| 3 1 | 1 5 | 61 | | 0.892139 |
| 3 1 | 2 5 | 62 | | -0.205022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075752 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.083238 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063614 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.115337 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.093081 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.189860
Printed all double excitations greater than 0.062875
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8160 %
Double Excitation Contribution : 19.1840 %
||T1||/||T2|| : 2.0525
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 | | 0.780509 |
| 1 3 | 3 1 | 84 | | 0.302231 |
| 3 1 | 1 4 | 46 | | 0.292999 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095614 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.153721 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.112332 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129898 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.173048 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.179795
Printed all double excitations greater than 0.087599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.3994 %
Double Excitation Contribution : 26.6006 %
||T1||/||T2|| : 1.6611
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 | | -0.313994 |
| 3 1 | 1 4 | 46 | | 0.728004 |
| 3 1 | 1 5 | 61 | | 0.237361 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.221693 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147235 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.207211 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.115622 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.175878 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.120331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9260
Printed all single excitations greater than 0.171347
Printed all double excitations greater than 0.103152
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= 0.352418
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200028 5.443051
2 0.326870 8.894573
3 0.352894 9.602735
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= 0.352894
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200026 5.442976
2 0.326864 8.894416
3 0.352884 9.602463
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.096340380821033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1801 %
Double Excitation Contribution : 9.8199 %
||T1||/||T2|| : 3.0304
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 | | -0.218469 |
| 3 1 | 1 5 | 61 | | 0.892518 |
| 3 1 | 2 5 | 62 | | -0.205126 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075010 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082589 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063572 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.114979 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.092847 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.189926
Printed all double excitations greater than 0.062673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.0650 %
Double Excitation Contribution : 18.9350 %
||T1||/||T2|| : 2.0691
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 | | 0.782994 |
| 1 3 | 3 1 | 84 | | 0.303024 |
| 3 1 | 1 4 | 46 | | 0.289743 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094445 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.150785 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.111468 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129184 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.172553 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9444
Printed all single excitations greater than 0.180072
Printed all double excitations greater than 0.087029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6887 %
Double Excitation Contribution : 26.3113 %
||T1||/||T2|| : 1.6735
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 | | -0.311044 |
| 3 1 | 1 4 | 46 | | 0.731263 |
| 3 1 | 1 5 | 61 | | 0.237799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.222275 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.147720 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.205150 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.115362 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.173226 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.118960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9267
Printed all single excitations greater than 0.171684
Printed all double excitations greater than 0.102589
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= 0.326864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200160 5.446641
2 0.327141 8.901949
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= 0.327141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200159 5.446599
2 0.327137 8.901864
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 -124.122086929349038
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2501 %
Double Excitation Contribution : 9.7499 %
||T1||/||T2|| : 3.0425
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 | | -0.218201 |
| 3 1 | 1 5 | 61 | | 0.892955 |
| 3 1 | 2 5 | 62 | | -0.205221 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074210 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081880 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063522 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.114585 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.092596 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.190000
Printed all double excitations greater than 0.062450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9019 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3337 %
Double Excitation Contribution : 18.6663 %
||T1||/||T2|| : 2.0874
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 | | 0.785704 |
| 1 3 | 3 1 | 84 | | 0.303849 |
| 3 1 | 1 4 | 46 | | 0.286064 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.093279 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.147552 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.110517 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.128373 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.172026 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111465 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9448
Printed all single excitations greater than 0.180370
Printed all double excitations greater than 0.086409
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200760 5.462964
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.200760
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.200757 5.462889
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.248466917950068
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5486 %
Double Excitation Contribution : 9.4514 %
||T1||/||T2|| : 3.0952
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 | | -0.217215 |
| 3 1 | 1 5 | 61 | | 0.894773 |
| 3 1 | 2 5 | 62 | | -0.205667 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.070694 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078721 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063304 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.112847 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.091471 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.063304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.190314
Printed all double excitations greater than 0.061486
*******************************************************************************
--------------------------
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= 0.325044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1184344944 3.2227665319
2 0.2965008924 8.0681997012
3 0.3173884474 8.6365789863
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.330789916553528
@@ 3 2 -124.152723518611381
@@ 3 3 -124.131835963582958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9088 %
Double Excitation Contribution (+/-): 0.1880 % / 0.9032 %
||T1||/||T2|| : 9.5205
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 | | -0.298160 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023418 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022838 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.025734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198906
Printed all double excitations greater than 0.020892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9555 %
Double Excitation Contribution (+/-): 1.5447 % / 6.4998 %
||T1||/||T2|| : 3.3809
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 | | -0.236288 |
| 3 1 | 1 4 | 46 | | 0.874143 |
| 3 1 | 2 4 | 47 | | -0.245634 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093856 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062091 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.078970 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.061529 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.105405 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.086259 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.071572 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191787
Printed all double excitations greater than 0.056726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6366 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7103 %
Double Excitation Contribution (+/-): 0.9208 % / 4.3689 %
||T1||/||T2|| : 4.2314
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 | | 0.866445 |
| 1 3 | 3 1 | 84 | | 0.345085 |
| 3 1 | 1 4 | 46 | | 0.215472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.061750 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.067625 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.074879 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.054678 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.054566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194638
Printed all double excitations greater than 0.045999
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= 0.317388
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118445 3.223059
2 0.296643 8.072065
3 0.317450 8.638255
Converged root to diff. -0.000062 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.131774381608309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9108 %
Double Excitation Contribution (+/-): 0.1875 % / 0.9017 %
||T1||/||T2|| : 9.5294
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 | | 0.937486 |
| 3 1 | 2 5 | 62 | | -0.298170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023353 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022818 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.025682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198908
Printed all double excitations greater than 0.020873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0166 %
Double Excitation Contribution (+/-): 1.5284 % / 6.4550 %
||T1||/||T2|| : 3.3950
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 | | -0.237766 |
| 3 1 | 1 4 | 46 | | 0.874029 |
| 3 1 | 2 4 | 47 | | -0.245632 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093665 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062009 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.078765 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.061410 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.104558 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.085477 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.071079 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.191851
Printed all double excitations greater than 0.056510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7316 %
Double Excitation Contribution (+/-): 0.9157 % / 4.3526 %
||T1||/||T2|| : 4.2404
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 | | 0.866147 |
| 1 3 | 3 1 | 84 | | 0.344856 |
| 3 1 | 1 4 | 46 | | 0.217300 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.061522 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.067419 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.074696 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.054572 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.054322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.194660
Printed all double excitations greater than 0.045906
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= 0.296643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118475 3.223871
2 0.296979 8.081202
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= 0.296979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118475 3.223876
2 0.296980 8.081226
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 -124.152244804847925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9171 %
Double Excitation Contribution (+/-): 0.1859 % / 0.8969 %
||T1||/||T2|| : 9.5576
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 | | 0.937478 |
| 3 1 | 2 5 | 62 | | -0.298256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023180 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022776 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.025496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.198914
Printed all double excitations greater than 0.020812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1805 %
Double Excitation Contribution (+/-): 1.4785 % / 6.3410 %
||T1||/||T2|| : 3.4334
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 | | -0.241230 |
| 3 1 | 1 4 | 46 | | 0.873902 |
| 3 1 | 2 4 | 47 | | -0.245603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.093657 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.062030 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.078381 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.061165 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.102125 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.083053 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.069234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192021
Printed all double excitations greater than 0.055927
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118475
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118704 3.230113
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118705 3.230116
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 -124.330519822249812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2301 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9633 %
Double Excitation Contribution (+/-): 0.1752 % / 0.8615 %
||T1||/||T2|| : 9.7703
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 | | 0.937429 |
| 3 1 | 2 5 | 62 | | -0.298836 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021982 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.022380 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.023961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.198961
Printed all double excitations greater than 0.020364
*******************************************************************************
--------------------------
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= 0.418215
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2301991630 6.2640378702
2 0.2331006339 6.3429909079
3 0.3653885114 9.9427271694
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.219025247955173
@@ 4 2 -124.216123777117758
@@ 4 3 -124.083835899601212
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.4135 %
Double Excitation Contribution : 19.5865 %
||T1||/||T2|| : 2.0262
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 | | 0.615309 |
| 3 2 | 1 1 | 31 | | 0.615309 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.121726 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.124694 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.124694 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.128869 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.121726 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.128869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9226
Printed all single excitations greater than 0.179347
Printed all double excitations greater than 0.088513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4003 %
Double Excitation Contribution : 18.5997 %
||T1||/||T2|| : 2.0920
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 | | 0.619199 |
| 3 2 | 1 1 | 31 | | -0.619199 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.122522 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.087867 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.123928 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.123928 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123928 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.122522 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.087867 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.123928 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.180444
Printed all double excitations greater than 0.086255
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.2504 %
Double Excitation Contribution : 94.7496 %
||T1||/||T2|| : 0.2354
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 | | 0.056523 |
| 3 2 | 1 1 | 31 | | 0.056523 |
| 4 1 | 1 5 | 25 | | -0.207564 |
| 4 1 | 3 5 | 27 | | -0.048057 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.888825 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.239964 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.239964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.045828
Printed all double excitations greater than 0.194679
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= 0.365389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231396 6.296614
2 0.234226 6.373621
3 0.367035 9.987540
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= 0.367035
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231361 6.295648
2 0.234193 6.372721
3 0.366985 9.986179
Converged root to diff. 0.000050 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.082239069995254
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.9749 %
Double Excitation Contribution : 19.0251 %
||T1||/||T2|| : 2.0631
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 | | 0.617590 |
| 3 2 | 1 1 | 31 | | 0.617590 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.119825 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.121497 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.121497 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.125846 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.119825 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.125846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.179972
Printed all double excitations greater than 0.087235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9705 %
Double Excitation Contribution : 18.0295 %
||T1||/||T2|| : 2.1322
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 | | 0.621509 |
| 3 2 | 1 1 | 31 | | -0.621509 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.120688 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.086931 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.120566 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.120566 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.120566 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.120688 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.086931 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.120566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.181075
Printed all double excitations greater than 0.084922
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.9862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.3314 %
Double Excitation Contribution : 94.6686 %
||T1||/||T2|| : 0.2373
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 | | 0.057100 |
| 3 2 | 1 1 | 31 | | 0.057100 |
| 4 1 | 1 5 | 25 | | -0.209195 |
| 4 1 | 3 5 | 27 | | -0.048280 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.888255 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.240253 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.240253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.046180
Printed all double excitations greater than 0.194596
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= 0.234193
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233962 6.366439
2 0.236649 6.439557
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= 0.236649
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233921 6.365302
2 0.236608 6.438425
Converged root to diff. 0.000042 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.212616647931483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1803 %
Double Excitation Contribution : 17.8197 %
||T1||/||T2|| : 2.1475
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 | | 0.622471 |
| 3 2 | 1 1 | 31 | | 0.622471 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.115574 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.114532 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.114532 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119240 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.115574 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.181307
Printed all double excitations greater than 0.084427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.1901 %
Double Excitation Contribution : 16.8099 %
||T1||/||T2|| : 2.2246
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 | | 0.626413 |
| 3 2 | 1 1 | 31 | | -0.626413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.116539 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | 0.084743 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | 0.113270 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.113270 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.113270 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.116539 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | -0.084743 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | 0.113270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.182417
Printed all double excitations greater than 0.082000
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.233921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.233966 6.366543
Converged root to diff. -0.000046 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.215258270952972
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.2017 %
Double Excitation Contribution : 17.7983 %
||T1||/||T2|| : 2.1491
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 | | 0.622554 |
| 3 2 | 1 1 | 31 | | 0.622554 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.115518 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.114399 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.114399 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.119112 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.115518 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.119112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9254
Printed all single excitations greater than 0.181330
Printed all double excitations greater than 0.084376
*******************************************************************************
--------------------------
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= 0.393361
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2302274273 6.2648069802
2 0.2319502212 6.3116865873
3 0.3220015469 8.7621078097
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.218996983681123
@@ 4 2 -124.217274189767480
@@ 4 3 -124.127222864063256
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2648 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9727 %
Double Excitation Contribution (+/-): 1.9900 % / 5.0373 %
||T1||/||T2|| : 3.6373
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 | | 0.661404 |
| 3 2 | 1 1 | 31 | | 0.661404 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.063821 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.065483 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.059639 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.059639 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.063943 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.063821 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.065483 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.063943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3844 %
Double Excitation Contribution (+/-): 2.0535 % / 5.5621 %
||T1||/||T2|| : 3.4830
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 | | 0.659728 |
| 3 2 | 1 1 | 31 | | -0.659728 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.064537 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.065954 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.060836 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.060836 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.067407 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.064537 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.065954 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.067407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.192234
Printed all double excitations greater than 0.055193
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4371 %
Double Excitation Contribution (+/-): 10.0451 % / 85.5178 %
||T1||/||T2|| : 0.2155
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 | | 0.144861 |
| 3 2 | 1 1 | 31 | | -0.144861 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.283853 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.825028 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.246481 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.246481 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.042129
Printed all double excitations greater than 0.195513
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= 0.322002
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231488 6.299115
2 0.233364 6.350158
3 0.324883 8.840518
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= 0.324883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231431 6.297546
2 0.233302 6.348461
3 0.324772 8.837485
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= 0.324772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.231429 6.297512
2 0.233300 6.348429
3 0.324776 8.837602
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.124448488958834
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2778 %
Double Excitation Contribution (+/-): 1.9144 % / 4.8078 %
||T1||/||T2|| : 3.7251
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 | | 0.662661 |
| 3 2 | 1 1 | 31 | | 0.662661 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.062377 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.064096 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.056941 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.056941 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061445 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.062377 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.064096 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.193161
Printed all double excitations greater than 0.051854
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7062 %
Double Excitation Contribution (+/-): 1.9725 % / 5.3213 %
||T1||/||T2|| : 3.5651
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 | | 0.661061 |
| 3 2 | 1 1 | 31 | | -0.661061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.063035 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.064532 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.058219 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.058219 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.065106 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.063035 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.064532 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.065106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.192568
Printed all double excitations greater than 0.054014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.4905 %
Double Excitation Contribution (+/-): 9.8211 % / 85.6884 %
||T1||/||T2|| : 0.2168
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 | | 0.145799 |
| 3 2 | 1 1 | 31 | | -0.145799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | -0.280500 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.826643 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.247212 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.247212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.042381
Printed all double excitations greater than 0.195458
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= 0.233300
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232874 6.336814
2 0.234921 6.392520
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= 0.234921
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232845 6.336045
2 0.234887 6.391604
Converged root to diff. 0.000034 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.214337285420470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6165 %
Double Excitation Contribution (+/-): 1.8290 % / 4.5544 %
||T1||/||T2|| : 3.8295
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 | | 0.664054 |
| 3 2 | 1 1 | 31 | | 0.664054 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.060741 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.062486 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053940 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053940 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058633 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.060741 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.062486 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.058633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.193511
Printed all double excitations greater than 0.050531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0647 %
Double Excitation Contribution (+/-): 1.8818 % / 5.0535 %
||T1||/||T2|| : 3.6632
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 | | 0.662544 |
| 3 2 | 1 1 | 31 | | -0.662544 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.061343 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.062851 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | -0.055304 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.055304 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.062487 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.061343 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.062851 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | -0.062487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052670
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232883 6.337059
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.216341756381169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6222 %
Double Excitation Contribution (+/-): 1.8276 % / 4.5501 %
||T1||/||T2|| : 3.8314
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 | | 0.664073 |
| 3 2 | 1 1 | 31 | | 0.664073 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.060722 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.062461 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.053898 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.053898 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.058587 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.060722 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.062461 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.058587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.193517
Printed all double excitations greater than 0.050509
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0574867635
Total MP2 energy: -124.4196425362
Total CC2 energy: -124.4318982363
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2200015 | 5.98654 | 48284.740 | 90.38 |
| ^1A1 | 2 | 0.2215389 | 6.02838 | 48622.161 | 87.83 |
| ^1A1 | 3 | 0.3421278 | 9.30977 | 75088.373 | 94.64 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2134244 | 5.80757 | 46841.248 | 96.31 |
| ^3A1 | 2 | 0.2185703 | 5.94760 | 47970.635 | 96.06 |
| ^3A1 | 3 | 0.2434228 | 6.62387 | 53425.137 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1978938 | 5.38496 | 43432.666 | 94.10 |
| ^1B1 | 2 | 0.3335250 | 9.07568 | 73200.273 | 91.35 |
| ^1B1 | 3 | 0.3698819 | 10.06500 | 81179.687 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1083225 | 2.94761 | 23774.041 | 99.39 |
| ^3B1 | 2 | 0.3033807 | 8.25541 | 66584.368 | 97.11 |
| ^3B1 | 3 | 0.3205374 | 8.72227 | 70349.835 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1978938 | 5.38496 | 43432.666 | 94.10 |
| ^1B2 | 2 | 0.3335250 | 9.07568 | 73200.273 | 91.35 |
| ^1B2 | 3 | 0.3698819 | 10.06500 | 81179.687 | 92.39 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1083225 | 2.94761 | 23774.041 | 99.39 |
| ^3B2 | 2 | 0.3033807 | 8.25541 | 66584.368 | 97.11 |
| ^3B2 | 3 | 0.3205374 | 8.72227 | 70349.835 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2200012 | 5.98654 | 48284.683 | 88.25 |
| ^1A2 | 2 | 0.2218336 | 6.03640 | 48686.851 | 88.96 |
| ^1A2 | 3 | 0.5126121 | 13.94889 | 112505.358 | 88.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2185700 | 5.94759 | 47970.577 | 96.06 |
| ^3A2 | 2 | 0.2214429 | 6.02577 | 48601.108 | 95.79 |
| ^3A2 | 3 | 0.5134906 | 13.97279 | 112698.153 | 95.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2118967702
2 ^1A1 -124.2103593690
3 ^1A1 -124.0897704321
1 ^3A1 -124.2184738066
2 ^3A1 -124.2133279404
3 ^3A1 -124.1884753978
1 ^1B1 -124.2340044463
2 ^1B1 -124.0983732475
3 ^1B1 -124.0620163636
1 ^3B1 -124.3235757342
2 ^3B1 -124.1285175287
3 ^3B1 -124.1113608005
1 ^1B2 -124.2340044463
2 ^1B2 -124.0983732475
3 ^1B2 -124.0620163636
1 ^3B2 -124.3235757342
2 ^3B2 -124.1285175287
3 ^3B2 -124.1113608005
1 ^1A2 -124.2118970290
2 ^1A2 -124.2100646205
3 ^1A2 -123.9192861039
1 ^3A2 -124.2133282052
2 ^3A2 -124.2104552932
3 ^3A2 -123.9184076637
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4318982363
Total CCSD energy: -124.4312507578
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2562718 | 6.97351 | 56245.162 | 92.11 |
| ^1A1 | 2 | 0.2745422 | 7.47067 | 60255.055 | 92.41 |
| ^1A1 | 3 | 0.3568022 | 9.70908 | 78309.030 | 91.75 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2428441 | 6.60812 | 53298.110 | 97.90 |
| ^3A1 | 2 | 0.2471398 | 6.72502 | 54240.915 | 98.68 |
| ^3A1 | 3 | 0.2520807 | 6.85947 | 55325.323 | 97.23 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2040874 | 5.55350 | 44791.997 | 93.21 |
| ^1B1 | 2 | 0.3379052 | 9.19487 | 74161.624 | 91.15 |
| ^1B1 | 3 | 0.3747742 | 10.19813 | 82253.437 | 87.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1167840 | 3.17786 | 25631.133 | 99.30 |
| ^3B1 | 2 | 0.3112724 | 8.47015 | 68316.402 | 97.20 |
| ^3B1 | 3 | 0.3250436 | 8.84489 | 71338.823 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2040874 | 5.55350 | 44791.997 | 93.21 |
| ^1B2 | 2 | 0.3379052 | 9.19487 | 74161.624 | 91.15 |
| ^1B2 | 3 | 0.3747742 | 10.19813 | 82253.437 | 87.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1167840 | 3.17786 | 25631.133 | 99.30 |
| ^3B2 | 2 | 0.3112724 | 8.47015 | 68316.402 | 97.20 |
| ^3B2 | 3 | 0.3250436 | 8.84489 | 71338.823 | 97.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2562707 | 6.97348 | 56244.909 | 91.25 |
| ^1A2 | 2 | 0.2583303 | 7.02952 | 56696.939 | 92.29 |
| ^1A2 | 3 | 0.4182147 | 11.38020 | 91787.523 | 8.36 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2520783 | 6.85940 | 55324.796 | 97.23 |
| ^3A2 | 2 | 0.2559607 | 6.96505 | 56176.881 | 96.87 |
| ^3A2 | 3 | 0.3933611 | 10.70390 | 86332.771 | 4.75 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1749789415
2 ^1A1 -124.1567085238
3 ^1A1 -124.0744485591
1 ^3A1 -124.1884066967
2 ^3A1 -124.1841109612
3 ^3A1 -124.1791700362
1 ^1B1 -124.2271634004
2 ^1B1 -124.0933455347
3 ^1B1 -124.0564765200
1 ^3B1 -124.3144667221
2 ^3B1 -124.1199783221
3 ^3B1 -124.1062071625
1 ^1B2 -124.2271634004
2 ^1B2 -124.0933455347
3 ^1B2 -124.0564765200
1 ^3B2 -124.3144667221
2 ^3B2 -124.1199783221
3 ^3B2 -124.1062071625
1 ^1A2 -124.1749800935
2 ^1A2 -124.1729204956
3 ^1A2 -124.0130360279
1 ^3A2 -124.1791724380
2 ^3A2 -124.1752900504
3 ^3A2 -124.0378897053
Total SCF energy: -124.0574867635
Total RSTAR energy: -124.4312507578
Total CC3 energy: -124.4492244110
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2339637 | 6.36648 | 51349.095 | 84.72 |
| ^1A1 | 2 | 0.2417413 | 6.57812 | 53056.092 | 81.31 |
| ^1A1 | 3 | 0.3467032 | 9.43427 | 76092.563 | 87.88 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2273748 | 6.18718 | 49903.008 | 93.96 |
| ^3A1 | 2 | 0.2328768 | 6.33690 | 51110.538 | 93.62 |
| ^3A1 | 3 | 0.2439002 | 6.63686 | 53529.914 | 98.38 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2007575 | 5.46289 | 44061.176 | 90.55 |
| ^1B1 | 2 | 0.3271375 | 8.90186 | 71798.378 | 81.33 |
| ^1B1 | 3 | 0.3528840 | 9.60246 | 77449.092 | 73.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1187046 | 3.23012 | 26052.646 | 98.96 |
| ^3B1 | 2 | 0.2969796 | 8.08123 | 65179.489 | 92.18 |
| ^3B1 | 3 | 0.3174500 | 8.63825 | 69672.228 | 94.73 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2007575 | 5.46289 | 44061.176 | 90.55 |
| ^1B2 | 2 | 0.3271375 | 8.90186 | 71798.378 | 81.33 |
| ^1B2 | 3 | 0.3528840 | 9.60246 | 77449.092 | 73.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1187046 | 3.23012 | 26052.646 | 98.96 |
| ^3B2 | 2 | 0.2969796 | 8.08123 | 65179.489 | 92.18 |
| ^3B2 | 3 | 0.3174500 | 8.63825 | 69672.228 | 94.73 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2339661 | 6.36654 | 51349.632 | 82.20 |
| ^1A2 | 2 | 0.2366078 | 6.43842 | 51929.401 | 83.19 |
| ^1A2 | 3 | 0.3669853 | 9.98618 | 80543.972 | 5.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2328827 | 6.33706 | 51111.834 | 93.62 |
| ^3A2 | 2 | 0.2348871 | 6.39160 | 51551.765 | 93.06 |
| ^3A2 | 3 | 0.3247759 | 8.83760 | 71280.075 | 4.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2152607166
2 ^1A1 -124.2074830677
3 ^1A1 -124.1025211812
1 ^3A1 -124.2218495749
2 ^3A1 -124.2163476609
3 ^3A1 -124.2053241762
1 ^1B1 -124.2484669180
2 ^1B1 -124.1220869293
3 ^1B1 -124.0963403808
1 ^3B1 -124.3305198222
2 ^3B1 -124.1522448048
3 ^3B1 -124.1317743816
1 ^1B2 -124.2484669180
2 ^1B2 -124.1220869293
3 ^1B2 -124.0963403808
1 ^3B2 -124.3305198222
2 ^3B2 -124.1522448048
3 ^3B2 -124.1317743816
1 ^1A2 -124.2152582710
2 ^1A2 -124.2126166479
3 ^1A2 -124.0822390700
1 ^3A2 -124.2163417564
2 ^3A2 -124.2143372854
3 ^3A2 -124.1244484890
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 33201.388 3363.680
Date and time (Linux) : Wed Oct 9 16:47:30 2019
Host name : nazare062.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 13 minutes 23 seconds
Total wall time used in DALTON: 56 minutes 4 seconds
Date and time (Linux) : Wed Oct 9 16:47:30 2019
Host name : nazare062.cluster
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