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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-35.out
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.500
*******************************************************************
*********** 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 1.28408899 Isotope 1
5 : 0.00000000 0.00000000 -2.21591101 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 -2.2159110086
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2840889914
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 : 1.852120 0.000000
Max interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.8521 Angstrom ( 3.5000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.852120
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 23.910163 0.000000 1.000000 0.000000
IC 23.910163 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 21136.58 MHz ( 0.705040 cm-1)
@ Nuclear repulsion energy : 12.857142857143 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 0.47724588 1.21303795 4.04625907
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 0.70 seconds
Total CPU time used in HERMIT: 0.74 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
-26.383091 -7.695872 -1.624712 -0.784499 -0.445271
-0.251654
Huckel EWMO eigenvalues for symmetry : 2
-0.740164 -0.299736
Huckel EWMO eigenvalues for symmetry : 3
-0.740164 -0.299736
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.24 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -123.927416171 1.57D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986094
@ MULPOP B 0.74; F -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.003318988 9.00D-01 -7.59D-02 5 1 1 0
Virial theorem: -V/T = 2.015717
@ MULPOP B 0.46; F -0.46;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.030579756 1.07D-01 -2.73D-02 5 1 1 0
Virial theorem: -V/T = 2.003606
@ MULPOP B 0.53; F -0.53;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.032637506 4.86D-02 -2.06D-03 5 1 1 0
Virial theorem: -V/T = 2.003164
@ MULPOP B 0.53; F -0.53;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.033232027 2.21D-02 -5.95D-04 5 1 1 0
Virial theorem: -V/T = 2.003394
@ MULPOP B 0.53; F -0.53;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.033391766 4.33D-03 -1.60D-04 5 1 1 0
Virial theorem: -V/T = 2.003374
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 7 -124.033396465 7.88D-04 -4.70D-06 5 1 1 0
Virial theorem: -V/T = 2.003357
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 8 -124.033396560 2.37D-04 -9.50D-08 5 1 1 0
Virial theorem: -V/T = 2.003363
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 9 -124.033396563 1.41D-05 -2.78D-09 5 1 1 0
Virial theorem: -V/T = 2.003360
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 10 -124.033396563 3.32D-06 -2.77D-11 5 1 1 0
Virial theorem: -V/T = 2.003360
@ MULPOP B 0.52; F -0.52;
-----------------------------------------------------------------------------
@ 11 -124.033396563 5.90D-07 -1.79D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.033396562834 5.90D-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 -26.22661912 -7.82895432 -1.46853308 -0.64370534 -0.46897993
0.11397532 0.18061598 0.31513271 0.51499416 0.62439846
0.78102815 0.99291772 1.16557282 1.49160981 1.84622548
1.84663195 1.96286677 2.24243390 2.38080688 2.62929081
3.14709288 3.64607597 3.90436564 4.53828822 5.43442214
2 B1 -0.56484400 0.01773331 0.27535346 0.57174132 1.04240217
1.12082596 1.79292051 1.85734194 2.02932611 2.39050551
2.74496860 4.08249336 7.47387852 7.50459828 9.05053119
9.14292102
3 B2 -0.56484400 0.01773331 0.27535346 0.57174132 1.04240217
1.12082596 1.79292051 1.85734194 2.02932611 2.39050551
2.74496860 4.08249336 7.47387852 7.50459828 9.05053119
9.14292102
4 A2 0.51499416 1.84622548 1.96286677 2.38080688 7.46762276
8.94369952
E(LUMO) : 0.01773331 au (symmetry 2)
- E(HOMO) : -0.46897993 au (symmetry 1)
------------------------------------------
gap : 0.48671324 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.392 0.089
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.033396562834
@ Nuclear repulsion: 12.857142857143
@ Electronic energy: -136.890539419977
@ Final gradient norm: 0.000000590159
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.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 0.9984 -0.0024 0.0039 0.0047 0.0036 0.0026
2 B :s 0.0003 -0.0086 0.0617 -0.6847 0.7609 0.3357 0.3402
3 B :s -0.0001 0.0023 -0.0050 -0.0249 0.0183 0.1295 1.0690
4 B :s 0.0003 -0.0018 -0.0029 0.1613 0.0042 -0.4541 -4.6988
5 B :pz -0.0002 0.0088 0.0555 -0.1204 -0.4055 0.7769 -0.2236
6 B :pz 0.0009 -0.0069 -0.0154 0.0204 0.0029 -0.4214 -0.1560
7 B :pz 0.0004 -0.0028 -0.0095 0.0559 0.0672 0.6663 0.1287
8 B :dxx -0.0000 0.0006 -0.0022 -0.0000 0.0061 0.0210 0.1478
9 B :dyy -0.0000 0.0006 -0.0022 -0.0000 0.0061 0.0210 0.1478
10 B :dzz -0.0001 0.0007 0.0046 -0.0141 -0.0115 0.0129 0.1410
11 B :dxx -0.0001 0.0017 -0.0049 -0.0098 0.0056 0.1125 0.7888
12 B :dyy -0.0001 0.0017 -0.0049 -0.0098 0.0056 0.1125 0.7888
13 B :dzz 0.0002 0.0010 0.0035 -0.0177 -0.0144 0.0720 0.8497
14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 0.0018 0.0312 0.0080
15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 0.0018 0.0312 0.0080
16 B :fzzz -0.0000 -0.0001 0.0032 -0.0051 -0.0021 0.0290 0.0111
17 F :s 0.9949 -0.0000 -0.0077 0.0042 0.0025 -0.0044 0.0014
18 F :s -0.0177 0.0002 0.9447 0.1507 -0.0051 -0.2018 0.0892
19 F :s 0.0062 -0.0003 0.0008 -0.0044 -0.0014 0.0598 -0.0334
20 F :s 0.0003 0.0021 0.0243 0.0539 -0.0080 -0.5413 0.2566
21 F :pz -0.0012 -0.0001 -0.0158 0.6489 0.5502 0.3495 -0.0093
22 F :pz 0.0001 -0.0007 -0.0169 0.0037 -0.0065 -0.0391 -0.0097
23 F :pz 0.0009 -0.0010 -0.0003 0.0198 0.0495 0.1337 0.0453
27 F :dxx 0.0026 -0.0003 -0.0000 -0.0011 0.0009 0.0462 -0.0295
28 F :dyy 0.0026 -0.0003 -0.0000 -0.0011 0.0009 0.0462 -0.0295
29 F :dzz 0.0025 0.0000 0.0033 -0.0130 -0.0063 0.0494 -0.0198
Orbital 8 9 10 11 12 13 14
1 B :s 0.0354 -0.0000 0.1563 0.4660 0.1409 -0.0682 0.0266
2 B :s 0.3413 0.0000 0.9073 2.7027 0.5569 -0.3496 0.0384
3 B :s 0.2054 -0.0000 -0.3239 -1.3776 0.0898 0.1384 0.2544
4 B :s -1.1343 0.0000 0.8000 3.0426 -1.0694 -0.6282 -0.3171
5 B :pz 0.4897 -0.0000 0.3324 -0.4791 -0.5059 -3.0837 -3.8519
6 B :pz 1.3834 0.0000 0.1386 0.1961 0.8672 4.3208 6.8305
7 B :pz -1.5810 0.0000 0.2253 0.0031 -0.4074 -0.0042 1.2187
8 B :dxx 0.0251 -0.0218 -0.0356 -0.1904 0.0021 0.0318 0.0295
9 B :dyy 0.0251 0.0218 -0.0356 -0.1904 0.0021 0.0318 0.0295
10 B :dzz 0.0304 0.0000 -0.0838 -0.1716 0.0293 -0.0436 0.0517
11 B :dxx 0.1835 0.5113 -0.6057 -1.1967 0.2396 0.1293 0.0870
12 B :dyy 0.1835 -0.5113 -0.6057 -1.1967 0.2396 0.1293 0.0870
13 B :dzz 0.0353 0.0000 0.5473 -1.6022 -0.1671 -0.0783 1.1458
14 B :fxxz -0.0782 0.0018 -0.0062 -0.0214 -0.0654 -0.2601 -0.3294
15 B :fyyz -0.0782 -0.0018 -0.0062 -0.0214 -0.0654 -0.2601 -0.3294
16 B :fzzz -0.0988 0.0000 0.0247 -0.0395 0.0006 -0.3841 -0.3766
17 F :s -0.0059 0.0000 0.0475 -0.0234 0.0197 -0.0543 0.0918
18 F :s -0.0239 0.0000 -0.0825 0.0392 -0.1397 -0.4730 0.5213
19 F :s -0.1098 0.0000 -0.0552 0.0294 -0.4165 -0.6054 0.7526
20 F :s 0.8310 -0.0000 -0.7202 0.4497 2.0912 3.3457 -5.3002
21 F :pz 0.3033 -0.0000 0.0946 -0.0552 -0.2625 0.0460 0.0732
22 F :pz 0.0223 0.0000 -0.2360 0.1612 -1.0873 0.6235 -0.7763
23 F :pz -0.0078 0.0000 0.7858 -0.6216 1.1843 -0.8564 2.1057
24 F :dxx -0.0098 0.0005 -0.0137 0.0071 -0.0416 -0.0470 0.0561
25 F :dyy -0.0098 -0.0005 -0.0137 0.0071 -0.0416 -0.0470 0.0561
26 F :dzz -0.0092 -0.0000 -0.0036 0.0022 -0.0385 -0.0551 0.0629
27 F :dxx -0.0933 0.0060 -0.0127 0.0037 -0.3053 -0.4509 0.5522
28 F :dyy -0.0933 -0.0060 -0.0127 0.0037 -0.3053 -0.4509 0.5522
29 F :dzz -0.0682 0.0000 -0.0497 0.0324 -0.2942 -0.4912 0.6404
30 F :fxxz 0.0013 -0.0003 0.0147 -0.0102 0.0751 -0.0369 0.0512
31 F :fyyz 0.0013 0.0003 0.0147 -0.0102 0.0751 -0.0369 0.0512
32 F :fzzz -0.0013 0.0000 0.0162 -0.0107 0.0750 -0.0386 0.0509
Orbital 15
8 B :dxx 0.0227
9 B :dyy -0.0227
11 B :dxx -0.0217
12 B :dyy 0.0217
14 B :fxxz 0.4818
15 B :fyyz -0.4818
27 F :dxx 0.1079
28 F :dyy -0.1079
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0916 -0.8314 0.2418 0.1061 0.2486 4.6031 0.1215
2 B :px 0.0108 0.1974 1.7534 -0.2129 -0.4486 -6.9042 -0.3238
3 B :px -0.0121 -0.3492 -1.4559 0.1021 -0.3245 -0.5801 0.0412
4 B :dxz -0.0064 -0.0032 0.0054 -0.0369 -0.0027 0.0043 0.3878
5 B :dxz -0.0298 0.0247 0.0134 1.0610 -0.4607 -0.0152 -0.2230
6 B :fxxx 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
7 B :fxyy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
8 B :fxzz -0.0067 -0.0117 -0.1168 0.0108 0.0202 0.4805 0.5377
9 F :px -0.9393 0.2015 0.0274 -0.2287 -0.2659 0.0572 -0.1906
10 F :px 0.0168 -0.0452 -0.0532 -0.1071 -1.3785 0.0653 0.2639
11 F :px -0.0559 0.0739 0.0717 -0.0511 1.6626 -0.0448 -0.0661
13 F :dxz 0.0115 0.0053 -0.0045 -0.0019 0.0365 0.0180 -0.3704
14 F :fxxx -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
15 F :fxyy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
16 F :fxzz -0.0026 0.0032 0.0042 0.0076 0.0951 -0.0035 -0.0123
Orbital 8 9 10 11
1 B :px -0.0000 0.0217 -0.3322 0.4548
2 B :px -0.0000 -0.1960 5.5099 -0.6928
3 B :px 0.0000 0.0923 -0.6428 -0.1573
4 B :dxz 0.0000 -1.1504 -0.0398 0.0453
5 B :dxz -0.0000 0.6972 0.0554 -0.3656
6 B :fxxx -0.2041 -0.0197 -0.8585 0.1304
7 B :fxyy 0.6124 -0.0197 -0.8585 0.1304
8 B :fxzz -0.0000 0.2230 -0.8146 -0.3662
9 F :px 0.0000 0.0125 0.0076 -0.0507
10 F :px -0.0000 0.0225 -0.0396 -0.0945
11 F :px 0.0000 -0.2697 -0.0502 0.4339
13 F :dxz -0.0000 -0.1070 0.0330 -0.9924
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0916 -0.8314 0.2418 0.1061 0.2486 4.6031 0.1215
2 B :py 0.0108 0.1974 1.7534 -0.2129 -0.4486 -6.9042 -0.3238
3 B :py -0.0121 -0.3492 -1.4559 0.1021 -0.3245 -0.5801 0.0412
4 B :dyz -0.0064 -0.0032 0.0054 -0.0369 -0.0027 0.0043 0.3878
5 B :dyz -0.0298 0.0247 0.0134 1.0610 -0.4607 -0.0152 -0.2230
6 B :fxxy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
7 B :fyyy 0.0000 -0.0153 -0.1132 0.0169 0.0348 0.4733 -0.0974
8 B :fyzz -0.0067 -0.0117 -0.1168 0.0108 0.0202 0.4805 0.5377
9 F :py -0.9393 0.2015 0.0274 -0.2287 -0.2659 0.0572 -0.1906
10 F :py 0.0168 -0.0452 -0.0532 -0.1071 -1.3785 0.0653 0.2639
11 F :py -0.0559 0.0739 0.0717 -0.0511 1.6626 -0.0448 -0.0661
13 F :dyz 0.0115 0.0053 -0.0045 -0.0019 0.0365 0.0180 -0.3704
14 F :fxxy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
15 F :fyyy -0.0012 0.0035 0.0038 0.0084 0.0960 -0.0043 -0.0218
16 F :fyzz -0.0026 0.0032 0.0042 0.0076 0.0951 -0.0035 -0.0123
Orbital 8 9 10 11
1 B :py 0.0000 0.0217 -0.3322 0.4548
2 B :py -0.0000 -0.1960 5.5099 -0.6928
3 B :py 0.0000 0.0923 -0.6428 -0.1573
4 B :dyz -0.0000 -1.1504 -0.0398 0.0453
5 B :dyz 0.0000 0.6972 0.0554 -0.3656
6 B :fxxy 0.6124 -0.0197 -0.8585 0.1304
7 B :fyyy -0.2041 -0.0197 -0.8585 0.1304
8 B :fyzz 0.0000 0.2230 -0.8146 -0.3662
9 F :py -0.0000 0.0125 0.0076 -0.0507
10 F :py 0.0000 0.0225 -0.0396 -0.0945
11 F :py -0.0000 -0.2697 -0.0502 0.4339
13 F :dyz 0.0000 -0.1070 0.0330 -0.9924
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0436 0.0454 1.1916 0.1156 -0.0061 -0.0127
2 B :dxy 1.0225 -0.0434 -0.6146 -0.1300 0.0190 0.0315
3 B :fxyz 0.0035 0.9636 -0.0118 -0.2723 0.0355 0.0318
4 F :dxy 0.0010 -0.0070 0.0012 -0.0106 -0.0130 1.1595
5 F :dxy 0.0120 0.2158 -0.0760 0.9836 0.0062 -0.5790
6 F :fxyz -0.0007 -0.0090 -0.0000 -0.0005 1.0004 0.0124
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:31:09 2019
Host name : nazare086.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.2266
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.8290
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.3720581013427591
Iter. 1: Coupled cluster CC2 energy : -124.3712254165588860
Iter. 2: Coupled cluster CC2 energy : -124.3791093537594321
Iter. 3: Coupled cluster CC2 energy : -124.3839283829909448
Iter. 4: Coupled cluster CC2 energy : -124.3855361542054112
Iter. 5: Coupled cluster CC2 energy : -124.3859717523469612
Iter. 6: Coupled cluster CC2 energy : -124.3862435414572474
Iter. 7: Coupled cluster CC2 energy : -124.3863484821173984
Iter. 8: Coupled cluster CC2 energy : -124.3863384584093694
Iter. 9: Coupled cluster CC2 energy : -124.3863362049249304
Iter. 10: Coupled cluster CC2 energy : -124.3863364341320050
Iter. 11: Coupled cluster CC2 energy : -124.3863354960990222
Iter. 12: Coupled cluster CC2 energy : -124.3863349097790234
Iter. 13: Coupled cluster CC2 energy : -124.3863343262933085
Iter. 14: Coupled cluster CC2 energy : -124.3863338945794226
Iter. 15: Coupled cluster CC2 energy : -124.3863337640286062
Iter. 16: Coupled cluster CC2 energy : -124.3863336697010595
Iter. 17: Coupled cluster CC2 energy : -124.3863336738751997
CC2 energy converged to within 0.10D-07 is -124.386333673875
Final 2-norm of the CC vector function: 1.53071745D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0333965628
Total MP2 energy: -124.3720581013
Total CC2 energy: -124.3863336739
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1805051219 4.9117942248
2 0.1825621876 4.9677698290
3 0.3204015758 8.7185703796
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.205828551940130
@@ 1 2 -124.203771486273226
@@ 1 3 -124.065932098110039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1235 %
Double Excitation Contribution : 13.8765 %
||T1||/||T2|| : 2.4913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.632400 |
| 3 3 | 1 1 | 97 | | 0.632400 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.083348 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.083348 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.114578 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.194100 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.114578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9368
Printed all single excitations greater than 0.185606
Printed all double excitations greater than 0.074502
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9678 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1043 %
Double Excitation Contribution : 10.8957 %
||T1||/||T2|| : 2.8597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.652957 |
| 3 3 | 1 1 | 97 | | -0.652957 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.067138 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.088509 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.067138 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.088509 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.117432 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.117432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.188790
Printed all double excitations greater than 0.066017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0410 %
Double Excitation Contribution : 6.9590 %
||T1||/||T2|| : 3.6565
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.918238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.102224 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.070632 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.082943 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.082943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.192915
Printed all double excitations greater than 0.052760
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1785741780 4.8592505666
2 0.1824138548 4.9637334884
3 0.2185027968 5.9457635554
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.207759495909798
@@ 1 2 -124.203919819067863
@@ 1 3 -124.167830877049852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.8593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7001 %
Double Excitation Contribution (+/-): 2.2990 % / 2.0009 %
||T1||/||T2|| : 4.7177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.675293 |
| 3 3 | 1 1 | 97 | | 0.675293 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.047140 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.043706 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.047140 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.043706 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.092544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4244 %
Double Excitation Contribution (+/-): 1.4003 % / 3.1753 %
||T1||/||T2|| : 4.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.675794 |
| 3 3 | 1 1 | 97 | | 0.675794 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.046305 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.045624 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.046305 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.045624 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.102560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9601 %
Double Excitation Contribution (+/-): 0.3128 % / 0.7271 %
||T1||/||T2|| : 9.7553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.907605 |
| 1 1 | 3 3 | 57 | | 0.354349 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.024719 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.029532 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.024719 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.029532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198957
Printed all double excitations greater than 0.020395
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822696054 4.9598082612
2 0.2838241243 7.7232472934
3 0.3510671556 9.5530232555
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.204064068516018
@@ 2 2 -124.102509549610161
@@ 2 3 -124.035266518239823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0609 %
Double Excitation Contribution : 7.9391 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.266954 |
| 2 1 | 1 3 | 31 | | 0.894520 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.098638 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065438 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.089807 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.057390 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.059087 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.079620 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.063754 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.057399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1936 %
Double Excitation Contribution : 9.8064 %
||T1||/||T2|| : 3.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.898135 |
| 1 2 | 3 1 | 48 | | 0.241992 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 11 3 3 | 31 65 | 5023 | 0.077757 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.134953 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.113940 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.114151 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.070627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8889 %
Double Excitation Contribution : 7.1111 %
||T1||/||T2|| : 3.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.887657 |
| 2 1 | 1 3 | 31 | | -0.308657 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.054189 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.097430 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065219 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.092796 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.076859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053333
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1068251755 2.9068608932
2 0.2651589366 7.2153417009
3 0.2752360749 7.4895545837
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.279508498398357
@@ 2 2 -124.121174737261541
@@ 2 3 -124.111097598934293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1545 %
Double Excitation Contribution (+/-): 0.2021 % / 0.6433 %
||T1||/||T2|| : 10.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.936260 |
| 2 1 | 2 3 | 32 | | -0.280442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.018478 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.018729 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.018427 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.019298 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.023832 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.019791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0407 %
Double Excitation Contribution (+/-): 0.7486 % / 2.2107 %
||T1||/||T2|| : 5.7264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.669855 |
| 2 1 | 1 2 | 16 | | -0.645662 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.044573 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.036879 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.041274 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.035262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7374 %
Double Excitation Contribution (+/-): 0.7831 % / 2.4794 %
||T1||/||T2|| : 5.4453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.691015 |
| 2 1 | 1 2 | 16 | | 0.624891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.036807 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.050763 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.038306 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.043086 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.037259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036125
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1822696054 4.9598082612
2 0.2838241243 7.7232472934
3 0.3510671556 9.5530232555
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.204064068516018
@@ 3 2 -124.102509549610161
@@ 3 3 -124.035266518239823
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0609 %
Double Excitation Contribution : 7.9391 %
||T1||/||T2|| : 3.4053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.266954 |
| 3 1 | 1 3 | 31 | | 0.894520 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.098638 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.065438 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.079620 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.057390 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.089807 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.059087 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.057399 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.063754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191897
Printed all double excitations greater than 0.056353
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1936 %
Double Excitation Contribution : 9.8064 %
||T1||/||T2|| : 3.0327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.898135 |
| 1 3 | 3 1 | 54 | | 0.241992 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.114151 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.070627 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.113940 |
| 1 1 3 1 | 22 19 1 3 | 73 73 | 5689 | 0.077757 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.134953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.189941
Printed all double excitations greater than 0.062630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8889 %
Double Excitation Contribution : 7.1111 %
||T1||/||T2|| : 3.6142
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.887657 |
| 3 1 | 1 3 | 31 | | -0.308657 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.054189 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.097430 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.065219 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.076859 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.092796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.192758
Printed all double excitations greater than 0.053333
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1068251755 2.9068608932
2 0.2651589366 7.2153417009
3 0.2752360749 7.4895545837
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.279508498398357
@@ 3 2 -124.121174737261541
@@ 3 3 -124.111097598934293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1545 %
Double Excitation Contribution (+/-): 0.2021 % / 0.6433 %
||T1||/||T2|| : 10.8296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.936260 |
| 3 1 | 2 3 | 32 | | -0.280442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.018478 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.023832 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.018427 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.018729 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.019791 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.019298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018390
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0407 %
Double Excitation Contribution (+/-): 0.7486 % / 2.2107 %
||T1||/||T2|| : 5.7264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.669855 |
| 3 1 | 1 2 | 16 | | -0.645662 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.035262 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.041274 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.044573 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.036879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.197018
Printed all double excitations greater than 0.034406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7374 %
Double Excitation Contribution (+/-): 0.7831 % / 2.4794 %
||T1||/||T2|| : 5.4453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.691015 |
| 3 1 | 1 2 | 16 | | 0.624891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.037259 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.036807 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.043086 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.050763 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.038306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9363
Printed all single excitations greater than 0.196710
Printed all double excitations greater than 0.036125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1825612091 4.9677432023
2 0.1845897451 5.0229424753
3 0.4807664561 13.0823207534
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.203772464788486
@@ 4 2 -124.201743928767442
@@ 4 3 -123.905567217732653
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6591 %
Double Excitation Contribution : 13.3409 %
||T1||/||T2|| : 2.5487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.643921 |
| 3 2 | 1 1 | 19 | | 0.643953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.119901 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.111715 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.119896 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.111720 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.087285 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.087288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.186182
Printed all double excitations greater than 0.073050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4302 %
Double Excitation Contribution : 12.5698 %
||T1||/||T2|| : 2.6373
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 | 34 | | 0.646909 |
| 3 2 | 1 1 | 19 | | -0.646837 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.107538 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.107552 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.107552 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.107539 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.087798 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.087788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.187008
Printed all double excitations greater than 0.070908
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3235 %
Double Excitation Contribution : 12.6765 %
||T1||/||T2|| : 2.6246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.643990 |
| 3 2 | 2 1 | 20 | | 0.643945 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | 0.092634 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.104417 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.114329 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.114333 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.104414 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.092637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.186894
Printed all double excitations greater than 0.071208
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1824134279 4.9637218710
2 0.1842673390 5.0141693587
3 0.4815991408 13.1049792560
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.203920245999470
@@ 4 2 -124.202066334883014
@@ 4 3 -123.904734533057024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4244 %
Double Excitation Contribution (+/-): 1.4003 % / 3.1753 %
||T1||/||T2|| : 4.5667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.675652 |
| 3 2 | 1 1 | 19 | | 0.675934 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053445 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.049114 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.053421 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.049136 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046294 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045614 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.046313 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.045632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1438 %
Double Excitation Contribution (+/-): 1.4200 % / 3.4361 %
||T1||/||T2|| : 4.4263
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.675019 |
| 3 2 | 1 1 | 19 | | -0.674892 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.060369 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.051782 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.060379 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.051773 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.046393 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045782 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.046385 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.045773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.195083
Printed all double excitations greater than 0.044073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9317 %
Double Excitation Contribution (+/-): 1.7219 % / 3.3464 %
||T1||/||T2|| : 4.3279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.672308 |
| 3 2 | 2 1 | 20 | | 0.671990 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.046752 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.048378 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.045446 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.053542 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.045424 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.058691 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.058718 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.053517 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.046774 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.048401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.194866
Printed all double excitations greater than 0.045026
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.3863336738751997
Iter. 1: Coupled cluster CCSD energy : -124.3672616458128175
Iter. 2: Coupled cluster CCSD energy : -124.3767199417067104
Iter. 3: Coupled cluster CCSD energy : -124.3846863180666844
Iter. 4: Coupled cluster CCSD energy : -124.3839166374796008
Iter. 5: Coupled cluster CCSD energy : -124.3841495374466746
Iter. 6: Coupled cluster CCSD energy : -124.3839006684549418
Iter. 7: Coupled cluster CCSD energy : -124.3837851515843340
Iter. 8: Coupled cluster CCSD energy : -124.3837883336994565
Iter. 9: Coupled cluster CCSD energy : -124.3837982066713295
Iter. 10: Coupled cluster CCSD energy : -124.3837955724103210
Iter. 11: Coupled cluster CCSD energy : -124.3837973739351810
Iter. 12: Coupled cluster CCSD energy : -124.3837971693731959
Iter. 13: Coupled cluster CCSD energy : -124.3837973470623552
Iter. 14: Coupled cluster CCSD energy : -124.3837968812652406
Iter. 15: Coupled cluster CCSD energy : -124.3837968248841861
Iter. 16: Coupled cluster CCSD energy : -124.3837969134602872
Iter. 17: Coupled cluster CCSD energy : -124.3837968985115197
Iter. 18: Coupled cluster CCSD energy : -124.3837969071572047
CCSD energy converged to within 0.10D-07 is -124.383796907157
Final 2-norm of the CC vector function: 8.35993898D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.3863336739
Total CCSD energy: -124.3837969072
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272021231 6.1824842653
2 0.2409612231 6.5568884210
3 0.3392891889 9.2325284773
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.156594784044515
@@ 1 2 -124.142835684074257
@@ 1 3 -124.044507718263731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0227 %
Double Excitation Contribution : 7.9773 %
||T1||/||T2|| : 3.3964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.665147 |
| 3 3 | 1 1 | 97 | | -0.665147 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.086722 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.086722 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.058774 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.058774 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191857
Printed all double excitations greater than 0.056488
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5569 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9702 %
Double Excitation Contribution : 8.0298 %
||T1||/||T2|| : 3.3843
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.344367 |
| 2 2 | 1 1 | 82 | | 0.604320 |
| 3 3 | 1 1 | 97 | | 0.604320 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.075266 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.065396 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.065396 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.081332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9326
Printed all single excitations greater than 0.191802
Printed all double excitations greater than 0.056674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6902 %
Double Excitation Contribution : 8.3098 %
||T1||/||T2|| : 3.3218
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.833427 |
| 2 2 | 1 1 | 82 | | -0.283750 |
| 3 3 | 1 1 | 97 | | -0.283750 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.096819 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.072963 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.058157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.191510
Printed all double excitations greater than 0.057653
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2143025818 5.8314698916
2 0.2205073819 6.0003110892
3 0.2237236576 6.0878304043
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.169494325320073
@@ 1 2 -124.163289525286359
@@ 1 3 -124.160073249540773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0006 %
Double Excitation Contribution (+/-): 0.8186 % / 1.1808 %
||T1||/||T2|| : 7.0010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | -0.627097 |
| 1 1 | 3 3 | 57 | | -0.256286 |
| 2 2 | 1 1 | 82 | | 0.482639 |
| 3 3 | 1 1 | 97 | | 0.482639 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.034834 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.034834 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.029009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197990
Printed all double excitations greater than 0.028280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.0003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2454 %
Double Excitation Contribution (+/-): 0.4269 % / 1.3277 %
||T1||/||T2|| : 7.4829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.724376 |
| 1 1 | 3 3 | 57 | | 0.289666 |
| 2 2 | 1 1 | 82 | | 0.408206 |
| 3 3 | 1 1 | 97 | | 0.408206 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.027750 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.030495 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.027750 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.030495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026492
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.0878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0900 %
Double Excitation Contribution (+/-): 0.8673 % / 2.0426 %
||T1||/||T2|| : 5.7762
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.682673 |
| 3 3 | 1 1 | 97 | | 0.682673 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.042810 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.045627 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.042810 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.045627 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.047584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197069
Printed all double excitations greater than 0.034117
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916725768 5.2156761307
2 0.2882773653 7.8444261457
3 0.3530161734 9.6060587268
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.192124330323679
@@ 2 2 -124.095519541876712
@@ 2 3 -124.030780733753915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2633 %
Double Excitation Contribution : 7.7367 %
||T1||/||T2|| : 3.4533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.229179 |
| 2 1 | 1 3 | 31 | | 0.903986 |
| 2 1 | 2 3 | 32 | | -0.195009 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.123738 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080727 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8887 %
Double Excitation Contribution : 9.1113 %
||T1||/||T2|| : 3.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.886634 |
| 1 2 | 3 1 | 48 | | 0.283338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.079511 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.061077 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.143794 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.080105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5165 %
Double Excitation Contribution : 13.4835 %
||T1||/||T2|| : 2.5331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.873088 |
| 2 1 | 1 3 | 31 | | -0.235078 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.232906 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.130363 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.085889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.186028
Printed all double excitations greater than 0.073440
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1163004354 3.1646958318
2 0.2701470770 7.3510759059
3 0.2829099495 7.6983713338
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.267496471746327
@@ 2 2 -124.113649830141824
@@ 2 3 -124.100886957613753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1608 %
Double Excitation Contribution (+/-): 0.1228 % / 0.7164 %
||T1||/||T2|| : 10.8702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934327 |
| 2 1 | 2 3 | 32 | | -0.280643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.019907 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029617 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.021213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5247 %
Double Excitation Contribution (+/-): 0.3724 % / 2.1030 %
||T1||/||T2|| : 6.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.807366 |
| 1 2 | 3 1 | 48 | | 0.265799 |
| 2 1 | 1 2 | 16 | | -0.441319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.044666 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.032615 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.052377 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | -0.033559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution (+/-): 0.4094 % / 2.7678 %
||T1||/||T2|| : 5.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.480415 |
| 2 1 | 1 2 | 16 | | 0.792571 |
| 2 1 | 2 2 | 17 | | -0.206986 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.056962 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.036628 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.068010 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.042188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1916725768 5.2156761307
2 0.2882773653 7.8444261457
3 0.3530161734 9.6060587268
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.192124330323679
@@ 3 2 -124.095519541876698
@@ 3 3 -124.030780733753915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2157 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2633 %
Double Excitation Contribution : 7.7367 %
||T1||/||T2|| : 3.4533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.229179 |
| 3 1 | 1 3 | 31 | | 0.903986 |
| 3 1 | 2 3 | 32 | | -0.195009 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.123738 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.080727 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.076221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.192108
Printed all double excitations greater than 0.055630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8887 %
Double Excitation Contribution : 9.1113 %
||T1||/||T2|| : 3.1584
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.886634 |
| 1 3 | 3 1 | 54 | | 0.283338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.143794 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.080105 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.061077 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.079511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9506
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060370
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5165 %
Double Excitation Contribution : 13.4835 %
||T1||/||T2|| : 2.5331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.873088 |
| 3 1 | 1 3 | 31 | | -0.235078 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.232906 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.130363 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.085889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.186028
Printed all double excitations greater than 0.073440
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1163004354 3.1646958318
2 0.2701470770 7.3510759059
3 0.2829099495 7.6983713338
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.267496471746327
@@ 3 2 -124.113649830141824
@@ 3 3 -124.100886957613753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1608 %
Double Excitation Contribution (+/-): 0.1228 % / 0.7164 %
||T1||/||T2|| : 10.8702
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934327 |
| 3 1 | 2 3 | 32 | | -0.280643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.019907 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.029617 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.021213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018321
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5247 %
Double Excitation Contribution (+/-): 0.3724 % / 2.1030 %
||T1||/||T2|| : 6.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.807366 |
| 1 3 | 3 1 | 54 | | 0.265799 |
| 3 1 | 1 2 | 16 | | -0.441319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.044666 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.052377 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | -0.033559 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.032615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.197509
Printed all double excitations greater than 0.031466
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.6984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8229 %
Double Excitation Contribution (+/-): 0.4094 % / 2.7678 %
||T1||/||T2|| : 5.5204
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.480415 |
| 3 1 | 1 2 | 16 | | 0.792571 |
| 3 1 | 2 2 | 17 | | -0.206986 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.056962 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.036628 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.068010 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.042188 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.196797
Printed all double excitations greater than 0.035649
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2272011808 6.1824586247
2 0.2288876381 6.2283494611
3 0.4182572543 11.3813588448
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.156595726322024
@@ 4 2 -124.154909269064362
@@ 4 3 -123.965539652876160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3055 %
Double Excitation Contribution : 8.6945 %
||T1||/||T2|| : 3.2406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.662549 |
| 3 2 | 1 1 | 19 | | 0.662549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.061746 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.061746 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.086385 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.086385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0260 %
Double Excitation Contribution : 7.9740 %
||T1||/||T2|| : 3.3972
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.665184 |
| 3 2 | 1 1 | 19 | | -0.665184 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.087289 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.087289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.191860
Printed all double excitations greater than 0.056477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9426 %
Double Excitation Contribution : 92.0574 %
||T1||/||T2|| : 0.2937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.260934 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.261219 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.261219 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.800297 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.210052 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.210052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.056365
Printed all double excitations greater than 0.191893
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237201288 6.0877343811
2 0.2271449228 6.1809277655
3 0.3903887988 10.6230195954
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.160076778327792
@@ 4 2 -124.156651984362668
@@ 4 3 -123.993408108356306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0877 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0898 %
Double Excitation Contribution (+/-): 0.8672 % / 2.0430 %
||T1||/||T2|| : 5.7760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.682668 |
| 3 2 | 1 1 | 19 | | 0.682669 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.042801 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045638 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.042801 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.045638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197068
Printed all double excitations greater than 0.034119
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8505 %
Double Excitation Contribution (+/-): 0.8676 % / 2.2819 %
||T1||/||T2|| : 5.5454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.682338 |
| 3 2 | 1 1 | 19 | | -0.682338 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.042643 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.045617 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.042643 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.045617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196825
Printed all double excitations greater than 0.035494
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8235 %
Double Excitation Contribution (+/-): 5.7269 % / 91.4496 %
||T1||/||T2|| : 0.1705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.117246 |
| 3 2 | 1 1 | 19 | | -0.117246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | 0.215946 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.213741 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | 0.215946 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.816319 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.231563 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.231563 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.033607
Printed all double excitations greater than 0.197156
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.3837969071572047
Iter. 1: Coupled cluster CC3 energy : -124.4016464641983930
Iter. 2: Coupled cluster CC3 energy : -124.4003820281709380
Iter. 3: Coupled cluster CC3 energy : -124.4019967675345981
Iter. 4: Coupled cluster CC3 energy : -124.4028841062242492
Iter. 5: Coupled cluster CC3 energy : -124.4029586544367874
Iter. 6: Coupled cluster CC3 energy : -124.4028629355222790
Iter. 7: Coupled cluster CC3 energy : -124.4028951162427461
Iter. 8: Coupled cluster CC3 energy : -124.4028958032019005
Iter. 9: Coupled cluster CC3 energy : -124.4028963793847424
Iter. 10: Coupled cluster CC3 energy : -124.4028975744498524
Iter. 11: Coupled cluster CC3 energy : -124.4028978142323894
Iter. 12: Coupled cluster CC3 energy : -124.4028978119469286
CC3 energy converged to within 0.10D-07 is -124.402897811947
Final 2-norm of the CC vector function: 2.68416498D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.3837969072
Total CC3 energy: -124.4028978119
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.339289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1928274753 5.2471025170
2 0.1948334817 5.3016887277
3 0.3267084698 8.8901896953
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.210070336633635
@@ 1 2 -124.208064330238770
@@ 1 3 -124.076189342187504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.8917 %
Double Excitation Contribution : 25.1083 %
||T1||/||T2|| : 1.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.238461 |
| 2 2 | 1 1 | 82 | | 0.560754 |
| 3 3 | 1 1 | 97 | | 0.560754 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.137047 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.137047 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.141609 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.273626 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.141609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9156
Printed all single excitations greater than 0.173080
Printed all double excitations greater than 0.100216
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4764 %
Double Excitation Contribution : 18.5236 %
||T1||/||T2|| : 2.0973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.622200 |
| 3 3 | 1 1 | 97 | | -0.622200 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.150809 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.088183 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.150809 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.088183 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.139285 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.139285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.180529
Printed all double excitations greater than 0.086078
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0629 %
Double Excitation Contribution : 13.9371 %
||T1||/||T2|| : 2.4850
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.875163 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.147329 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.102320 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.086944 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.086944 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.083640 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.075153 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.075153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9119
Printed all single excitations greater than 0.185540
Printed all double excitations greater than 0.074665
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= 0.326708
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193606 5.268293
2 0.195238 5.312691
3 0.326855 8.894170
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= 0.326855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193598 5.268058
2 0.195235 5.312617
3 0.326853 8.894119
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.076044924917397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2311 %
Double Excitation Contribution : 24.7689 %
||T1||/||T2|| : 1.7428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.239341 |
| 2 2 | 1 1 | 82 | | 0.562033 |
| 3 3 | 1 1 | 97 | | 0.562033 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.136134 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.136134 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.140353 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.270575 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.140353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.173472
Printed all double excitations greater than 0.099537
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6243 %
Double Excitation Contribution : 18.3757 %
||T1||/||T2|| : 2.1076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.622805 |
| 3 3 | 1 1 | 97 | | -0.622805 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.150124 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.087891 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.150124 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.087891 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.138229 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.138229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.180692
Printed all double excitations greater than 0.085734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1420 %
Double Excitation Contribution : 13.8580 %
||T1||/||T2|| : 2.4932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.875133 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 2 | 55 28 | 1513 | 0.146755 |
| 1 1 1 1 | 3 1 3 2 | 57 28 | 1624 | 0.102036 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | -0.086480 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | -0.086480 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.082992 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.074784 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.074784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.185625
Printed all double excitations greater than 0.074453
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= 0.195235
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198986 5.414681
2 0.200523 5.456505
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= 0.200523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198853 5.411065
2 0.200280 5.449891
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= 0.200280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198856 5.411152
2 0.200289 5.450154
Converged root to diff. -0.000010 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.202608313800866
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9227 %
Double Excitation Contribution : 17.0773 %
||T1||/||T2|| : 2.2036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.628101 |
| 3 3 | 1 1 | 97 | | -0.628101 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.143761 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085119 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.143761 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085119 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128987 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.128987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.182124
Printed all double excitations greater than 0.082649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.0683 %
Double Excitation Contribution : 21.9317 %
||T1||/||T2|| : 1.8867
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.247444 |
| 2 2 | 1 1 | 82 | | 0.572457 |
| 3 3 | 1 1 | 97 | | 0.572457 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.128000 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.128000 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.129355 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.244218 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.129355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9179
Printed all single excitations greater than 0.176713
Printed all double excitations greater than 0.093663
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198856
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198896 5.412233
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.204001892139061
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4122 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.9366 %
Double Excitation Contribution : 17.0634 %
||T1||/||T2|| : 2.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.628153 |
| 3 3 | 1 1 | 97 | | -0.628153 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.143713 |
| 2 1 2 1 | 1 3 1 3 | 82 57 | 3378 | 0.085089 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.143713 |
| 3 1 3 1 | 1 3 1 3 | 97 57 | 4713 | -0.085089 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128884 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.128884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.182139
Printed all double excitations greater than 0.082616
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.223724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1941207148 5.2822933540
2 0.1982361631 5.3942803986
3 0.2182957177 5.9401286460
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.208777097129072
@@ 1 2 -124.204661648841139
@@ 1 3 -124.184602094236908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6645 %
Double Excitation Contribution (+/-): 3.9879 % / 3.3476 %
||T1||/||T2|| : 3.5542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660362 |
| 3 3 | 1 1 | 97 | | 0.660362 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.076237 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.073654 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.076237 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.073654 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.120232 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192525
Printed all double excitations greater than 0.054168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3943 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3341 %
Double Excitation Contribution (+/-): 2.2568 % / 5.4091 %
||T1||/||T2|| : 3.4706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.662535 |
| 3 3 | 1 1 | 97 | | 0.662535 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.074431 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.077195 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.074431 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.077195 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.127778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192181
Printed all double excitations greater than 0.055375
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1247 %
Double Excitation Contribution (+/-): 0.3998 % / 1.4754 %
||T1||/||T2|| : 7.2336
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.899827 |
| 1 1 | 3 3 | 57 | | 0.356006 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.030489 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.040043 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.030489 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.040043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198116
Printed all double excitations greater than 0.027388
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= 0.218296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194221 5.285035
2 0.198354 5.397474
3 0.218317 5.940721
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.184580325702512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2850 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6929 %
Double Excitation Contribution (+/-): 3.9677 % / 3.3394 %
||T1||/||T2|| : 3.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660447 |
| 3 3 | 1 1 | 97 | | 0.660447 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.076108 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.073523 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.076108 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.073523 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.119738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054063
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3625 %
Double Excitation Contribution (+/-): 2.2491 % / 5.3883 %
||T1||/||T2|| : 3.4775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.662650 |
| 3 3 | 1 1 | 97 | | 0.662650 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.074288 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.077083 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.074288 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.077083 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.127306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.192211
Printed all double excitations greater than 0.055272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9407 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1264 %
Double Excitation Contribution (+/-): 0.3991 % / 1.4745 %
||T1||/||T2|| : 7.2370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.899808 |
| 1 1 | 3 3 | 57 | | 0.355990 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | -0.030442 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | -0.040009 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | -0.030442 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | -0.040009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198118
Printed all double excitations greater than 0.027376
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= 0.198354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194617 5.295799
2 0.198787 5.409267
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= 0.198787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194622 5.295930
2 0.198792 5.409412
Converged root to diff. -0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.204105574508390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7979 %
Double Excitation Contribution (+/-): 3.8952 % / 3.3068 %
||T1||/||T2|| : 3.5896
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660761 |
| 3 3 | 1 1 | 97 | | 0.660761 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.075615 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.072963 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.075615 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.072963 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.117960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.192663
Printed all double excitations greater than 0.053673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4654 %
Double Excitation Contribution (+/-): 2.2214 % / 5.3132 %
||T1||/||T2|| : 3.5032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.663071 |
| 3 3 | 1 1 | 97 | | 0.663071 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | -0.073752 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.076607 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.073752 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.076607 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | 0.125673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.192318
Printed all double excitations greater than 0.054898
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.194622
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194681 5.297533
Converged root to diff. -0.000059 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.208217060637352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8161 %
Double Excitation Contribution (+/-): 3.8815 % / 3.3024 %
||T1||/||T2|| : 3.5944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660833 |
| 3 3 | 1 1 | 97 | | 0.660833 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (+) 3376 | 0.075516 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.072897 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (+) 4711 | 0.075516 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | -0.072897 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.117637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.192682
Printed all double excitations greater than 0.053606
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.353016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1850997740 5.0368210688
2 0.2771785828 7.5424129112
3 0.3294887988 8.9658462963
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.217798037899911
@@ 2 2 -124.125719229153063
@@ 2 3 -124.073409013174441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0689 %
Double Excitation Contribution : 12.9311 %
||T1||/||T2|| : 2.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.243849 |
| 2 1 | 1 3 | 31 | | 0.872300 |
| 2 1 | 2 3 | 32 | | -0.191045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.155313 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097748 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.087670 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089344 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.083626 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.091658 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.083179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.186621
Printed all double excitations greater than 0.071920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3920 %
Double Excitation Contribution : 18.6080 %
||T1||/||T2|| : 2.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.833860 |
| 1 2 | 3 1 | 48 | | 0.277530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.147546 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.131858 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.091423 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.209977 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.110333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.180435
Printed all double excitations greater than 0.086274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6103 %
Double Excitation Contribution : 29.3897 %
||T1||/||T2|| : 1.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.760186 |
| 2 1 | 1 3 | 31 | | -0.275495 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297176 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153194 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.226794 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.179557 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.118253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.168060
Printed all double excitations greater than 0.108425
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= 0.329489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185307 5.042458
2 0.277469 7.550328
3 0.330104 8.982582
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= 0.330104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185302 5.042331
2 0.277460 7.550074
3 0.330089 8.982168
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.072809213269721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2020 %
Double Excitation Contribution : 12.7980 %
||T1||/||T2|| : 2.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.243406 |
| 2 1 | 1 3 | 31 | | 0.873159 |
| 2 1 | 2 3 | 32 | | -0.191140 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.154735 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097473 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.086835 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089067 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082602 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.090362 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.081772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.186764
Printed all double excitations greater than 0.071549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6147 %
Double Excitation Contribution : 18.3853 %
||T1||/||T2|| : 2.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.835173 |
| 1 2 | 3 1 | 48 | | 0.277803 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.146184 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.130244 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.089766 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.208908 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.109903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.180682
Printed all double excitations greater than 0.085756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0023 %
Double Excitation Contribution : 28.9977 %
||T1||/||T2|| : 1.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.762934 |
| 2 1 | 1 3 | 31 | | -0.275321 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297456 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153505 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.223250 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.175971 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | -0.116530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.168526
Printed all double excitations greater than 0.107699
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= 0.277460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185744 5.054350
2 0.278073 7.566763
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= 0.278073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185738 5.054179
2 0.278065 7.566537
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.124832702816903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4825 %
Double Excitation Contribution : 12.5175 %
||T1||/||T2|| : 2.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.242425 |
| 2 1 | 1 3 | 31 | | 0.874987 |
| 2 1 | 2 3 | 32 | | -0.191319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.153489 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096874 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.085028 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.088480 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.080450 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.087659 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.078767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.187064
Printed all double excitations greater than 0.070760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0725 %
Double Excitation Contribution : 17.9275 %
||T1||/||T2|| : 2.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.837865 |
| 1 2 | 3 1 | 48 | | 0.278306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.143331 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.126952 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.086322 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.206708 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.108983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.181188
Printed all double excitations greater than 0.084682
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186440 5.073300
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186436 5.073177
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.216461980607548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8984 %
Double Excitation Contribution : 12.1016 %
||T1||/||T2|| : 2.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.241020 |
| 2 1 | 1 3 | 31 | | 0.877678 |
| 2 1 | 2 3 | 32 | | -0.191603 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.151557 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095939 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082258 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.087574 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.077167 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | -0.083621 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | -0.074322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.187508
Printed all double excitations greater than 0.069575
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.282910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178494302 3.2068461237
2 0.2593893556 7.0583434151
3 0.2702121757 7.3528473314
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.285048381762422
@@ 2 2 -124.143508456351626
@@ 2 3 -124.132685636239671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2618 % / 1.1908 %
||T1||/||T2|| : 8.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934804 |
| 2 1 | 2 3 | 32 | | -0.275382 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025314 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036679 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024695 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.027059 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6072 %
Double Excitation Contribution (+/-): 1.2629 % / 6.1298 %
||T1||/||T2|| : 3.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.472564 |
| 2 1 | 1 2 | 16 | | -0.771488 |
| 2 1 | 2 2 | 17 | | 0.208336 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068694 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110929 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059719 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.073897 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.088786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7361 %
Double Excitation Contribution (+/-): 1.0656 % / 5.1983 %
||T1||/||T2|| : 3.8684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.790281 |
| 1 2 | 3 1 | 48 | | 0.264119 |
| 2 1 | 1 2 | 16 | | 0.444142 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057068 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.065917 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054936 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060723 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.079811 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | -0.050087 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.057435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193635
Printed all double excitations greater than 0.050055
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= 0.270212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117874 3.207522
2 0.259604 7.064196
3 0.270372 7.357203
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= 0.270372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117874 3.207528
2 0.259605 7.064207
3 0.270373 7.357224
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.132524813221622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5551 %
Double Excitation Contribution (+/-): 0.2599 % / 1.1850 %
||T1||/||T2|| : 8.2589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934798 |
| 2 1 | 2 3 | 32 | | -0.275414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025248 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036611 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024661 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.026906 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7126 %
Double Excitation Contribution (+/-): 1.2374 % / 6.0501 %
||T1||/||T2|| : 3.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.478434 |
| 2 1 | 1 2 | 16 | | -0.768353 |
| 2 1 | 2 2 | 17 | | 0.207538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068059 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110204 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059365 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.072386 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.087238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7700 %
Double Excitation Contribution (+/-): 1.0546 % / 5.1754 %
||T1||/||T2|| : 3.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.787274 |
| 1 2 | 3 1 | 48 | | 0.262949 |
| 2 1 | 1 2 | 16 | | 0.450029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057735 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.065333 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.054297 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.060100 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | -0.079224 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | 0.057274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049920
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= 0.259605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117893 3.208031
2 0.259775 7.068827
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= 0.259775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117893 3.208037
2 0.259775 7.068840
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.143122721155791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.2582 % / 1.1804 %
||T1||/||T2|| : 8.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934795 |
| 2 1 | 2 3 | 32 | | -0.275442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025191 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036555 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024635 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.026790 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7938 %
Double Excitation Contribution (+/-): 1.2159 % / 5.9903 %
||T1||/||T2|| : 3.5885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.482845 |
| 2 1 | 1 2 | 16 | | -0.765969 |
| 2 1 | 2 2 | 17 | | 0.206941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.067629 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.109833 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059165 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.071130 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.085913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053689
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118139 3.214725
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118139 3.214732
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 -124.284758580424139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6360 %
Double Excitation Contribution (+/-): 0.2399 % / 1.1241 %
||T1||/||T2|| : 8.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934737 |
| 2 1 | 2 3 | 32 | | -0.275828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.024572 |
| 2 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.035876 |
| 2 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024313 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.025429 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.031885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023358
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.353016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1850997740 5.0368210688
2 0.2771785828 7.5424129112
3 0.3294887988 8.9658462963
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.217798037899911
@@ 3 2 -124.125719229153034
@@ 3 3 -124.073409013174441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0689 %
Double Excitation Contribution : 12.9311 %
||T1||/||T2|| : 2.5949
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.243849 |
| 3 1 | 1 3 | 31 | | 0.872300 |
| 3 1 | 2 3 | 32 | | -0.191045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.155313 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097748 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.083626 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089344 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.087670 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.083179 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.091658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.186621
Printed all double excitations greater than 0.071920
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3920 %
Double Excitation Contribution : 18.6080 %
||T1||/||T2|| : 2.0914
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.833860 |
| 1 3 | 3 1 | 54 | | 0.277530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.209977 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.110333 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.131858 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.091423 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.147546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.180435
Printed all double excitations greater than 0.086274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6103 %
Double Excitation Contribution : 29.3897 %
||T1||/||T2|| : 1.5500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.760186 |
| 3 1 | 1 3 | 31 | | -0.275495 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297176 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153194 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.179557 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.226794 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.118253 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9291
Printed all single excitations greater than 0.168060
Printed all double excitations greater than 0.108425
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= 0.329489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185307 5.042458
2 0.277469 7.550328
3 0.330104 8.982582
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= 0.330104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185302 5.042331
2 0.277460 7.550074
3 0.330089 8.982168
Converged root to diff. 0.000015 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.072809213269721
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0423 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2020 %
Double Excitation Contribution : 12.7980 %
||T1||/||T2|| : 2.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.243406 |
| 3 1 | 1 3 | 31 | | 0.873159 |
| 3 1 | 2 3 | 32 | | -0.191140 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.154735 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.097473 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.082602 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.089067 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.086835 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.081772 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.090362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.186764
Printed all double excitations greater than 0.071549
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6147 %
Double Excitation Contribution : 18.3853 %
||T1||/||T2|| : 2.1069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.835173 |
| 1 3 | 3 1 | 54 | | 0.277803 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.208908 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.109903 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.130244 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.089766 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.146184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9364
Printed all single excitations greater than 0.180682
Printed all double excitations greater than 0.085756
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.0023 %
Double Excitation Contribution : 28.9977 %
||T1||/||T2|| : 1.5648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.762934 |
| 3 1 | 1 3 | 31 | | -0.275321 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.297456 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.153505 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.175971 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.223250 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.116530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.168526
Printed all double excitations greater than 0.107699
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= 0.277460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185744 5.054350
2 0.278073 7.566763
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= 0.278073
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185738 5.054179
2 0.278065 7.566537
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.124832702816875
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4825 %
Double Excitation Contribution : 12.5175 %
||T1||/||T2|| : 2.6436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.242425 |
| 3 1 | 1 3 | 31 | | 0.874987 |
| 3 1 | 2 3 | 32 | | -0.191319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.153489 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.096874 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.080450 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.088480 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.085028 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.078767 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.087659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.187064
Printed all double excitations greater than 0.070760
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0725 %
Double Excitation Contribution : 17.9275 %
||T1||/||T2|| : 2.1396
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.837865 |
| 1 3 | 3 1 | 54 | | 0.278306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.206708 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.108983 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.126952 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.086322 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.143331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.181188
Printed all double excitations greater than 0.084682
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185738
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186440 5.073300
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186436 5.073177
Converged root to diff. 0.000005 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.216461980607548
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8984 %
Double Excitation Contribution : 12.1016 %
||T1||/||T2|| : 2.6951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.241020 |
| 3 1 | 1 3 | 31 | | 0.877678 |
| 3 1 | 2 3 | 32 | | -0.191603 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | 1720 | 0.151557 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.095939 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.077167 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | 3358 | 0.087574 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.082258 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | -0.074322 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | -0.083621 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.187508
Printed all double excitations greater than 0.069575
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.282910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178494302 3.2068461237
2 0.2593893556 7.0583434151
3 0.2702121757 7.3528473314
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.285048381762422
@@ 3 2 -124.143508456351626
@@ 3 3 -124.132685636239657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5474 %
Double Excitation Contribution (+/-): 0.2618 % / 1.1908 %
||T1||/||T2|| : 8.2365
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934804 |
| 3 1 | 2 3 | 32 | | -0.275382 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025314 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.027059 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036679 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024695 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198542
Printed all double excitations greater than 0.024105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6072 %
Double Excitation Contribution (+/-): 1.2629 % / 6.1298 %
||T1||/||T2|| : 3.5393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.472564 |
| 3 1 | 1 2 | 16 | | -0.771488 |
| 3 1 | 2 2 | 17 | | 0.208336 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068694 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110929 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059719 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.088786 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.073897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192465
Printed all double excitations greater than 0.054379
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7361 %
Double Excitation Contribution (+/-): 1.0656 % / 5.1983 %
||T1||/||T2|| : 3.8684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.790281 |
| 1 3 | 3 1 | 54 | | 0.264119 |
| 3 1 | 1 2 | 16 | | 0.444142 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057068 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.079811 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060723 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.057435 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.065917 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | 0.050087 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.193635
Printed all double excitations greater than 0.050055
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= 0.270212
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117874 3.207522
2 0.259604 7.064196
3 0.270372 7.357203
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= 0.270372
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117874 3.207528
2 0.259605 7.064207
3 0.270373 7.357224
Converged root to diff. -0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.132524813221607
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5551 %
Double Excitation Contribution (+/-): 0.2599 % / 1.1850 %
||T1||/||T2|| : 8.2589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934798 |
| 3 1 | 2 3 | 32 | | -0.275414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025248 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.026906 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036611 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024661 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198550
Printed all double excitations greater than 0.024041
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7126 %
Double Excitation Contribution (+/-): 1.2374 % / 6.0501 %
||T1||/||T2|| : 3.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.478434 |
| 3 1 | 1 2 | 16 | | -0.768353 |
| 3 1 | 2 2 | 17 | | 0.207538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.068059 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.110204 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059365 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.087238 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.072386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053990
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7700 %
Double Excitation Contribution (+/-): 1.0546 % / 5.1754 %
||T1||/||T2|| : 3.8796
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.787274 |
| 1 3 | 3 1 | 54 | | 0.262949 |
| 3 1 | 1 2 | 16 | | 0.450029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.057735 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | -0.079224 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.060100 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | 0.057274 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.065333 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.054297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.193670
Printed all double excitations greater than 0.049920
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= 0.259605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117893 3.208031
2 0.259775 7.068827
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= 0.259775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117893 3.208037
2 0.259775 7.068840
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.143122721155777
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5614 %
Double Excitation Contribution (+/-): 0.2582 % / 1.1804 %
||T1||/||T2|| : 8.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934795 |
| 3 1 | 2 3 | 32 | | -0.275442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.025191 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.026790 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.036555 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024635 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.034062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.198556
Printed all double excitations greater than 0.023988
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7938 %
Double Excitation Contribution (+/-): 1.2159 % / 5.9903 %
||T1||/||T2|| : 3.5885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.482845 |
| 3 1 | 1 2 | 16 | | -0.765969 |
| 3 1 | 2 2 | 17 | | 0.206941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | 0.067629 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.109833 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.059165 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.085913 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.071130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9462
Printed all single excitations greater than 0.192659
Printed all double excitations greater than 0.053689
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118139 3.214725
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118139
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118139 3.214732
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 -124.284758580424139
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6360 %
Double Excitation Contribution (+/-): 0.2399 % / 1.1241 %
||T1||/||T2|| : 8.5036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934737 |
| 3 1 | 2 3 | 32 | | -0.275828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.024572 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.025429 |
| 3 1 1 1 | 4 17 1 2 | 4 44 | (-) 3358 | -0.035876 |
| 3 1 1 1 | 6 17 1 2 | 6 44 | (-) 3360 | -0.024313 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.031885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023358
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.418257
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920472474 5.2258714359
2 0.1948891260 5.3032028868
3 0.3594041704 9.7798849661
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.210850564529466
@@ 4 2 -124.208008685916610
@@ 4 3 -124.043493641594424
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.0275 %
Double Excitation Contribution : 22.9725 %
||T1||/||T2|| : 1.8311
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.604717 |
| 3 2 | 1 1 | 19 | | 0.604717 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.144725 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.142097 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.144725 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.142097 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.152277 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.152277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.175531
Printed all double excitations greater than 0.095859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.6231 %
Double Excitation Contribution : 22.3769 %
||T1||/||T2|| : 1.8625
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.607121 |
| 3 2 | 1 1 | 19 | | -0.607121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.141564 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.141564 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.141564 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.141564 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.152581 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.152581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9295
Printed all single excitations greater than 0.176208
Printed all double excitations greater than 0.094608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.6459 %
Double Excitation Contribution : 95.3541 %
||T1||/||T2|| : 0.2207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.202085 |
| 4 1 | 3 3 | 15 | | 0.047315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.885669 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.212246 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.212246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.043109
Printed all double excitations greater than 0.195299
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= 0.359404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194163 5.283444
2 0.196898 5.357878
3 0.361798 9.845034
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= 0.361798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.194083 5.281258
2 0.196822 5.355807
3 0.361705 9.842506
Converged root to diff. 0.000093 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.041192363412861
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.9890 %
Double Excitation Contribution : 22.0110 %
||T1||/||T2|| : 1.8823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.608674 |
| 3 2 | 1 1 | 19 | | 0.608674 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.139906 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.136928 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.139906 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.136928 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.149076 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.149076 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9285
Printed all single excitations greater than 0.176623
Printed all double excitations greater than 0.093832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3558 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6116 %
Double Excitation Contribution : 21.3884 %
||T1||/||T2|| : 1.9171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.611178 |
| 3 2 | 1 1 | 19 | | -0.611178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.136153 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.136153 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136153 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.136153 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.149506 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.149506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.177326
Printed all double excitations greater than 0.092495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.7410 %
Double Excitation Contribution : 95.2590 %
||T1||/||T2|| : 0.2231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.204118 |
| 4 1 | 3 3 | 15 | | 0.047600 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.884465 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.212491 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.212491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.043548
Printed all double excitations greater than 0.195201
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= 0.196822
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198944 5.413553
2 0.201449 5.481694
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= 0.201449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198829 5.410406
2 0.201336 5.478645
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= 0.201336
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198832 5.410487
2 0.201339 5.478724
Converged root to diff. -0.000003 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.201558411379210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1531 %
Double Excitation Contribution : 19.8469 %
||T1||/||T2|| : 2.0096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.617519 |
| 3 2 | 1 1 | 19 | | 0.617519 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128738 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.125016 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128738 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.125016 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.141386 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.141386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.179056
Printed all double excitations greater than 0.089100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.8226 %
Double Excitation Contribution : 19.1774 %
||T1||/||T2|| : 2.0529
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.620167 |
| 3 2 | 1 1 | 19 | | -0.620167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.123739 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.123739 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.123739 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.123739 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.142030 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | -0.142030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.179803
Printed all double excitations greater than 0.087584
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198832
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198892 5.412118
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.204006143788106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4121 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.1815 %
Double Excitation Contribution : 19.8185 %
||T1||/||T2|| : 2.0114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.617629 |
| 3 2 | 1 1 | 19 | | 0.617629 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.128577 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.124847 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.128577 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.124847 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | 0.141307 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.141307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.179088
Printed all double excitations greater than 0.089036
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.390389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1938017169 5.2736129790
2 0.1948357398 5.3017501739
3 0.3084893616 8.3944225420
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.209096095049802
@@ 4 2 -124.208062072132805
@@ 4 3 -124.094408450388826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2736 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2252 %
Double Excitation Contribution (+/-): 2.5429 % / 6.2319 %
||T1||/||T2|| : 3.2243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.658057 |
| 3 2 | 1 1 | 19 | | 0.658057 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.074085 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.070841 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.074085 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.070841 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.079699 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.082112 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.079699 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.082112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.191024
Printed all double excitations greater than 0.059245
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8202 %
Double Excitation Contribution (+/-): 2.6049 % / 6.5749 %
||T1||/||T2|| : 3.1454
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.656803 |
| 3 2 | 1 1 | 19 | | -0.656803 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.076550 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.071880 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.076550 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.071880 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.080359 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.082683 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.080359 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.082683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.190599
Printed all double excitations greater than 0.060596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3944 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.8800 %
Double Excitation Contribution (+/-): 13.7496 % / 84.3704 %
||T1||/||T2|| : 0.1384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.094842 |
| 3 2 | 1 1 | 19 | | -0.094842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.216598 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.338899 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.818131 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.222159 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.222159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.027423
Printed all double excitations greater than 0.198111
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= 0.308489
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196147 5.337418
2 0.197394 5.371370
3 0.312676 8.508337
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= 0.312676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196039 5.334486
2 0.197274 5.368112
3 0.312472 8.502796
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= 0.312472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196037 5.334426
2 0.197272 5.368056
3 0.312482 8.503067
Converged root to diff. -0.000010 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.090415823634018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7986 %
Double Excitation Contribution (+/-): 2.3959 % / 5.8056 %
||T1||/||T2|| : 3.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.660381 |
| 3 2 | 1 1 | 19 | | 0.660381 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.069883 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.066256 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.069883 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.066256 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.077017 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.079671 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.077017 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.079671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191623
Printed all double excitations greater than 0.057276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3681 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4027 %
Double Excitation Contribution (+/-): 2.4504 % / 6.1469 %
||T1||/||T2|| : 3.2606
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.659178 |
| 3 2 | 1 1 | 19 | | -0.659178 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.072727 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.067438 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.072727 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.067438 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.077590 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.080178 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.077590 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.080178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.191210
Printed all double excitations greater than 0.058642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9447 %
Double Excitation Contribution (+/-): 13.4598 % / 84.5955 %
||T1||/||T2|| : 0.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.096522 |
| 3 2 | 1 1 | 19 | | -0.096522 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 2 | 16 16 | (-) 1186 | 0.211330 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.335164 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.819681 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.222799 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.222799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.027890
Printed all double excitations greater than 0.198046
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= 0.197272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198826 5.410339
2 0.200325 5.451116
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= 0.200325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198761 5.408557
2 0.200250 5.449083
Converged root to diff. 0.000075 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.202647683761739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4086 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4576 %
Double Excitation Contribution (+/-): 2.2231 % / 5.3193 %
||T1||/||T2|| : 3.5012
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.663046 |
| 3 2 | 1 1 | 19 | | 0.663046 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.064927 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060891 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.064927 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060891 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.073779 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.076640 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.073779 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.076640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.192310
Printed all double excitations greater than 0.054927
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0762 %
Double Excitation Contribution (+/-): 2.2690 % / 5.6548 %
||T1||/||T2|| : 3.4089
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661921 |
| 3 2 | 1 1 | 19 | | -0.661921 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.068175 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.062221 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.068175 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.062221 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.074245 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.077055 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.074245 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | 0.077055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191913
Printed all double excitations greater than 0.056298
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198800 5.409633
Converged root to diff. -0.000040 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.204097433319774
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4650 %
Double Excitation Contribution (+/-): 2.2212 % / 5.3138 %
||T1||/||T2|| : 3.5030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.663073 |
| 3 2 | 1 1 | 19 | | 0.663073 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.064868 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.060837 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.064868 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.060837 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.073750 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.076607 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.073750 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.076607 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.192317
Printed all double excitations greater than 0.054900
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0333965628
Total MP2 energy: -124.3720581013
Total CC2 energy: -124.3863336739
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1805051 | 4.91179 | 39616.295 | 86.12 |
| ^1A1 | 2 | 0.1825622 | 4.96777 | 40067.768 | 89.10 |
| ^1A1 | 3 | 0.3204016 | 8.71857 | 70320.017 | 93.04 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1785742 | 4.85925 | 39192.502 | 95.70 |
| ^3A1 | 2 | 0.1824139 | 4.96373 | 40035.213 | 95.42 |
| ^3A1 | 3 | 0.2185028 | 5.94576 | 47955.820 | 98.96 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1822696 | 4.95981 | 40003.554 | 92.06 |
| ^1B1 | 2 | 0.2838241 | 7.72325 | 62292.194 | 90.19 |
| ^1B1 | 3 | 0.3510672 | 9.55302 | 77050.334 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1068252 | 2.90686 | 23445.416 | 99.15 |
| ^3B1 | 2 | 0.2651589 | 7.21534 | 58195.659 | 97.04 |
| ^3B1 | 3 | 0.2752361 | 7.48955 | 60407.336 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1822696 | 4.95981 | 40003.554 | 92.06 |
| ^1B2 | 2 | 0.2838241 | 7.72325 | 62292.194 | 90.19 |
| ^1B2 | 3 | 0.3510672 | 9.55302 | 77050.334 | 92.89 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1068252 | 2.90686 | 23445.416 | 99.15 |
| ^3B2 | 2 | 0.2651589 | 7.21534 | 58195.659 | 97.04 |
| ^3B2 | 3 | 0.2752361 | 7.48955 | 60407.336 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1825612 | 4.96774 | 40067.554 | 86.66 |
| ^1A2 | 2 | 0.1845897 | 5.02294 | 40512.766 | 87.43 |
| ^1A2 | 3 | 0.4807665 | 13.08232 | 105516.040 | 87.32 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1824134 | 4.96372 | 40035.119 | 95.42 |
| ^3A2 | 2 | 0.1842673 | 5.01417 | 40442.006 | 95.14 |
| ^3A2 | 3 | 0.4815991 | 13.10498 | 105698.793 | 94.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2058285519
2 ^1A1 -124.2037714863
3 ^1A1 -124.0659320981
1 ^3A1 -124.2077594959
2 ^3A1 -124.2039198191
3 ^3A1 -124.1678308770
1 ^1B1 -124.2040640685
2 ^1B1 -124.1025095496
3 ^1B1 -124.0352665182
1 ^3B1 -124.2795084984
2 ^3B1 -124.1211747373
3 ^3B1 -124.1110975989
1 ^1B2 -124.2040640685
2 ^1B2 -124.1025095496
3 ^1B2 -124.0352665182
1 ^3B2 -124.2795084984
2 ^3B2 -124.1211747373
3 ^3B2 -124.1110975989
1 ^1A2 -124.2037724648
2 ^1A2 -124.2017439288
3 ^1A2 -123.9055672177
1 ^3A2 -124.2039202460
2 ^3A2 -124.2020663349
3 ^3A2 -123.9047345331
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.3863336739
Total CCSD energy: -124.3837969072
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2272021 | 6.18248 | 49865.102 | 92.02 |
| ^1A1 | 2 | 0.2409612 | 6.55689 | 52884.875 | 91.97 |
| ^1A1 | 3 | 0.3392892 | 9.23253 | 74465.369 | 91.69 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2143026 | 5.83147 | 47033.980 | 98.00 |
| ^3A1 | 2 | 0.2205074 | 6.00031 | 48395.776 | 98.25 |
| ^3A1 | 3 | 0.2237237 | 6.08783 | 49101.667 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1916726 | 5.21568 | 42067.268 | 92.26 |
| ^1B1 | 2 | 0.2882774 | 7.84443 | 63269.568 | 90.89 |
| ^1B1 | 3 | 0.3530162 | 9.60606 | 77478.094 | 86.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1163004 | 3.16470 | 25524.995 | 99.16 |
| ^3B1 | 2 | 0.2701471 | 7.35108 | 59290.430 | 97.52 |
| ^3B1 | 3 | 0.2829099 | 7.69837 | 62091.556 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1916726 | 5.21568 | 42067.268 | 92.26 |
| ^1B2 | 2 | 0.2882774 | 7.84443 | 63269.568 | 90.89 |
| ^1B2 | 3 | 0.3530162 | 9.60606 | 77478.094 | 86.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1163004 | 3.16470 | 25524.995 | 99.16 |
| ^3B2 | 2 | 0.2701471 | 7.35108 | 59290.430 | 97.52 |
| ^3B2 | 3 | 0.2829099 | 7.69837 | 62091.556 | 96.82 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2272012 | 6.18246 | 49864.895 | 91.31 |
| ^1A2 | 2 | 0.2288876 | 6.22835 | 50235.030 | 92.03 |
| ^1A2 | 3 | 0.4182573 | 11.38136 | 91796.856 | 7.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2237201 | 6.08773 | 49100.892 | 97.09 |
| ^3A2 | 2 | 0.2271449 | 6.18093 | 49852.548 | 96.85 |
| ^3A2 | 3 | 0.3903888 | 10.62302 | 85680.437 | 2.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1565947840
2 ^1A1 -124.1428356841
3 ^1A1 -124.0445077183
1 ^3A1 -124.1694943253
2 ^3A1 -124.1632895253
3 ^3A1 -124.1600732495
1 ^1B1 -124.1921243303
2 ^1B1 -124.0955195419
3 ^1B1 -124.0307807338
1 ^3B1 -124.2674964717
2 ^3B1 -124.1136498301
3 ^3B1 -124.1008869576
1 ^1B2 -124.1921243303
2 ^1B2 -124.0955195419
3 ^1B2 -124.0307807338
1 ^3B2 -124.2674964717
2 ^3B2 -124.1136498301
3 ^3B2 -124.1008869576
1 ^1A2 -124.1565957263
2 ^1A2 -124.1549092691
3 ^1A2 -123.9655396529
1 ^3A2 -124.1600767783
2 ^3A2 -124.1566519844
3 ^3A2 -123.9934081084
Total SCF energy: -124.0333965628
Total RSTAR energy: -124.3837969072
Total CC3 energy: -124.4028978119
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1988959 | 5.41223 | 43652.608 | 82.94 |
| ^1A1 | 2 | 0.2002895 | 5.45015 | 43958.463 | 78.07 |
| ^1A1 | 3 | 0.3268529 | 8.89412 | 71735.916 | 86.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1946808 | 5.29753 | 42727.486 | 92.82 |
| ^3A1 | 2 | 0.1987922 | 5.40941 | 43629.853 | 92.47 |
| ^3A1 | 3 | 0.2183175 | 5.94072 | 47915.149 | 98.13 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1864358 | 5.07318 | 40917.935 | 87.90 |
| ^1B1 | 2 | 0.2780651 | 7.56654 | 61028.237 | 82.07 |
| ^1B1 | 3 | 0.3300886 | 8.98217 | 72446.073 | 71.00 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1181392 | 3.21473 | 25928.564 | 98.64 |
| ^3B1 | 2 | 0.2597751 | 7.06884 | 57014.042 | 92.79 |
| ^3B1 | 3 | 0.2703730 | 7.35722 | 59340.014 | 93.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1864358 | 5.07318 | 40917.935 | 87.90 |
| ^1B2 | 2 | 0.2780651 | 7.56654 | 61028.237 | 82.07 |
| ^1B2 | 3 | 0.3300886 | 8.98217 | 72446.073 | 71.00 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1181392 | 3.21473 | 25928.564 | 98.64 |
| ^3B2 | 2 | 0.2597751 | 7.06884 | 57014.042 | 92.79 |
| ^3B2 | 3 | 0.2703730 | 7.35722 | 59340.014 | 93.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.1988917 | 5.41212 | 43651.675 | 80.18 |
| ^1A2 | 2 | 0.2013394 | 5.47872 | 44188.890 | 80.82 |
| ^1A2 | 3 | 0.3617054 | 9.84251 | 79385.169 | 4.74 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1988004 | 5.40963 | 43631.639 | 92.46 |
| ^3A2 | 2 | 0.2002501 | 5.44908 | 43949.823 | 92.08 |
| ^3A2 | 3 | 0.3124820 | 8.50307 | 68581.869 | 1.94 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2040018921
2 ^1A1 -124.2026083138
3 ^1A1 -124.0760449249
1 ^3A1 -124.2082170606
2 ^3A1 -124.2041055745
3 ^3A1 -124.1845803257
1 ^1B1 -124.2164619806
2 ^1B1 -124.1248327028
3 ^1B1 -124.0728092133
1 ^3B1 -124.2847585804
2 ^3B1 -124.1431227212
3 ^3B1 -124.1325248132
1 ^1B2 -124.2164619806
2 ^1B2 -124.1248327028
3 ^1B2 -124.0728092133
1 ^3B2 -124.2847585804
2 ^3B2 -124.1431227212
3 ^3B2 -124.1325248132
1 ^1A2 -124.2040061438
2 ^1A2 -124.2015584114
3 ^1A2 -124.0411923634
1 ^3A2 -124.2040974333
2 ^3A2 -124.2026476838
3 ^3A2 -124.0904158236
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17947.657 1860.863
Date and time (Linux) : Wed Oct 9 17:02:10 2019
Host name : nazare086.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 59 minutes 9 seconds
Total wall time used in DALTON: 31 minutes 1 second
Date and time (Linux) : Wed Oct 9 17:02:10 2019
Host name : nazare086.cluster
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