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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:53:47 2019
Host name : nazare020.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 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 0.91696943 Isotope 1
3 : 0.00000000 0.00000000 -2.48303057 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 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
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.4830305652
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9169694348
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.586438 0.000000 1.000000 0.000000
IC 16.586438 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30469.41 MHz ( 1.016350 cm-1)
@ Nuclear repulsion energy : 7.941176470588 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 Li s 1
2 Li s 2
3 Li s 3
4 Li s 4
5 Li pz 7
6 Li pz 10
7 Li pz 13
8 Li dxx 14
9 Li dyy 17
10 Li dzz 19
11 Li dxx 20
12 Li dyy 23
13 Li dzz 25
14 Li fxxz 28
15 Li fyyz 33
16 Li fzzz 35
17 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 Li px 5
34 Li px 8
35 Li px 11
36 Li dxz 16
37 Li dxz 22
38 Li fxxx 26
39 Li fxyy 29
40 Li 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 Li py 6
50 Li py 9
51 Li py 12
52 Li dyz 18
53 Li dyz 24
54 Li fxxy 27
55 Li fyyy 32
56 Li 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 Li dxy 15
66 Li dxy 21
67 Li 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 0.80363322 2.04263176 6.81348616
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 1.07 seconds
Total CPU time used in HERMIT: 1.10 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383016 -2.485036 -1.599388 -0.728480 -0.183492
-0.109788
Huckel EWMO eigenvalues for symmetry : 2
-0.734363 -0.125637
Huckel EWMO eigenvalues for symmetry : 3
-0.734363 -0.125637
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:53:48 2019
Host name : nazare020.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 12
@ 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 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.864038130 1.72D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975394
@ MULPOP Li 0.91; F -0.91;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.940804962 9.73D-01 -7.68D-02 4 1 1 0
Virial theorem: -V/T = 2.017747
@ MULPOP Li 0.60; F -0.60;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.968200214 1.04D-01 -2.74D-02 4 1 1 0
Virial theorem: -V/T = 2.003120
@ MULPOP Li 0.64; F -0.64;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.968958381 2.14D-02 -7.58D-04 4 1 1 0
Virial theorem: -V/T = 2.001401
@ MULPOP Li 0.64; F -0.64;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.969011975 3.82D-03 -5.36D-05 4 1 1 0
Virial theorem: -V/T = 2.001576
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 6 -106.969015175 8.06D-04 -3.20D-06 4 1 1 0
Virial theorem: -V/T = 2.001587
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 7 -106.969015289 1.67D-04 -1.14D-07 4 1 1 0
Virial theorem: -V/T = 2.001587
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 8 -106.969015294 4.27D-05 -4.97D-09 4 1 1 0
Virial theorem: -V/T = 2.001588
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 9 -106.969015295 5.39D-06 -3.54D-10 4 1 1 0
Virial theorem: -V/T = 2.001588
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 10 -106.969015295 1.12D-06 -8.27D-12 4 1 1 0
Virial theorem: -V/T = 2.001588
@ MULPOP Li 0.64; F -0.64;
-----------------------------------------------------------------------------
@ 11 -106.969015295 3.31D-07 -2.13D-13 4 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -106.969015294593 3.31D-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 : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.09420560 -2.46854194 -1.34897479 -0.46629420 -0.01163047
0.06264888 0.09971695 0.17885671 0.22219618 0.31628482
0.36806947 0.49597818 0.70840857 0.73794456 0.76704335
0.91642059 1.01188370 1.28597012 1.36446507 1.83200536
2.49646574 2.87400211 3.95928408 4.45826216
2 B1 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688
0.71147126 0.74207292 0.88296822 0.93982780 1.23134690
2.70463184 4.30069217 7.58086027 7.58301613 9.16528448
9.37729697
3 B2 -0.44880624 0.03492851 0.12126929 0.26958204 0.36148688
0.71147126 0.74207292 0.88296822 0.93982780 1.23134690
2.70463184 4.30069217 7.58086027 7.58301613 9.16528448
9.37729697
4 A2 0.22219618 0.70840857 0.76704335 2.49646574 7.58415562
9.08624639
E(LUMO) : -0.01163047 au (symmetry 1)
- E(HOMO) : -0.44880624 au (symmetry 3)
------------------------------------------
gap : 0.43717577 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.574 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.969015294593
@ Nuclear repulsion: 7.941176470588
@ Electronic energy: -114.910191765181
@ Final gradient norm: 0.000000330932
Date and time (Linux) : Wed Oct 9 16:53:48 2019
Host name : nazare020.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0001 0.9998 -0.0175 0.0012 0.0254 0.0065 0.0667
2 Li :s -0.0004 0.0039 0.1057 -0.4359 -0.3595 0.4183 0.8689
3 Li :s 0.0011 -0.0065 -0.0097 0.0433 0.4038 0.0312 1.2865
4 Li :s 0.0002 -0.0003 -0.0515 0.2498 -0.9399 -0.1053 -2.8723
5 Li :pz 0.0030 -0.0902 0.1124 -0.4454 0.3177 0.0372 -0.3601
6 Li :pz -0.0015 0.0464 -0.0455 0.2366 0.0013 -0.8971 -0.3827
7 Li :pz -0.0012 0.0351 -0.0444 0.1882 0.2452 1.3244 0.3344
8 Li :dxx -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696
9 Li :dyy -0.0001 0.0013 -0.0059 0.0180 -0.0197 -0.0194 -0.0696
10 Li :dzz 0.0006 -0.0064 0.0037 -0.0049 -0.0184 0.0126 -0.0664
11 Li :dxx -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024
12 Li :dyy -0.0001 -0.0004 -0.0049 0.0057 0.0599 0.0828 0.2024
13 Li :dzz 0.0001 0.0005 -0.0003 0.0353 0.0212 -0.0842 0.4369
14 Li :fxxz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018
15 Li :fyyz -0.0000 0.0024 -0.0025 0.0032 0.0028 0.0306 0.0018
16 Li :fzzz 0.0002 0.0000 0.0009 0.0033 0.0003 0.0230 0.0226
17 F :s 0.9947 -0.0006 -0.0094 0.0035 0.0002 -0.0005 0.0019
18 F :s -0.0183 0.0080 0.9388 0.0701 0.0222 -0.0588 0.0384
19 F :s 0.0068 -0.0026 -0.0001 -0.0008 -0.0009 -0.0166 0.0218
20 F :s -0.0019 0.0237 0.0285 0.0138 0.0180 0.0845 -0.1818
21 F :pz -0.0006 -0.0055 -0.0131 0.9058 -0.0387 0.0064 0.0334
22 F :pz -0.0002 -0.0013 -0.0131 -0.0092 0.0015 0.0105 -0.0312
23 F :pz 0.0013 -0.0086 0.0016 0.0590 -0.0090 0.0056 0.0389
27 F :dxx 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154
28 F :dyy 0.0029 -0.0026 -0.0002 0.0018 -0.0012 -0.0116 0.0154
29 F :dzz 0.0028 -0.0008 0.0029 -0.0078 -0.0001 -0.0124 0.0183
Orbital 8 9 10 11 12 13 14
1 Li :s -0.0552 0.0000 -0.0286 0.1448 0.1071 0.0000 0.0557
2 Li :s -0.7600 0.0000 0.3524 -0.0308 -0.4519 0.0000 0.5328
3 Li :s -0.6260 -0.0000 0.0144 0.6047 -0.1657 -0.0000 -0.4938
4 Li :s 1.5361 -0.0000 0.0726 -1.8175 -0.8214 -0.0000 -0.0236
5 Li :pz 0.6457 -0.0000 -1.4492 2.2876 -3.1055 -0.0000 -0.9011
6 Li :pz -1.8102 0.0000 2.7230 -1.7509 3.0228 0.0000 0.1355
7 Li :pz 0.5783 0.0000 -0.0891 -0.6860 0.7652 0.0000 0.4659
8 Li :dxx 0.0639 0.1152 0.1242 -0.1404 -0.2994 -0.6227 -0.1105
9 Li :dyy 0.0639 -0.1152 0.1242 -0.1404 -0.2994 0.6227 -0.1105
10 Li :dzz 0.0477 -0.0000 -0.1412 -0.3640 -0.0534 -0.0000 -0.1280
11 Li :dxx -0.3557 -0.5778 -0.3732 0.4416 0.5771 0.4054 0.1012
12 Li :dyy -0.3557 0.5778 -0.3732 0.4416 0.5771 -0.4054 0.1012
13 Li :dzz 0.2102 -0.0000 0.5920 0.9378 0.2475 -0.0000 -0.4869
14 Li :fxxz 0.0751 0.0264 -0.0803 0.0981 -0.1318 0.2634 0.4055
15 Li :fyyz 0.0751 -0.0264 -0.0803 0.0981 -0.1318 -0.2634 0.4055
16 Li :fzzz 0.0891 -0.0000 -0.1376 0.0869 -0.2288 -0.0000 -0.4230
17 F :s 0.0016 -0.0000 -0.0155 -0.0068 -0.0085 0.0000 -0.0525
18 F :s 0.0731 -0.0000 -0.2345 -0.1486 0.0886 0.0000 -0.1495
19 F :s 0.0195 -0.0000 0.1234 0.0700 -0.0272 -0.0000 -0.1201
20 F :s -0.1793 0.0000 -0.8286 -0.6076 0.6303 0.0000 2.2123
21 F :pz -0.1351 0.0000 -0.0589 0.0605 -0.2927 -0.0000 0.2357
22 F :pz -0.0089 -0.0000 0.0727 -0.0165 0.1275 0.0000 0.1284
23 F :pz 0.0334 -0.0000 -0.2410 -0.0469 -0.4232 -0.0000 -0.6626
24 F :dxx 0.0020 -0.0005 0.0133 0.0080 -0.0012 0.0011 -0.0052
25 F :dyy 0.0020 0.0005 0.0133 0.0080 -0.0012 -0.0011 -0.0052
26 F :dzz 0.0013 0.0000 0.0114 0.0046 -0.0018 0.0000 -0.0066
27 F :dxx 0.0116 -0.0018 0.0916 0.0492 -0.0205 -0.0008 -0.1082
28 F :dyy 0.0116 0.0018 0.0916 0.0492 -0.0205 0.0008 -0.1082
29 F :dzz 0.0187 -0.0000 0.0961 0.0634 -0.0329 -0.0000 -0.0911
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 -0.0000
2 Li :px 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000
3 Li :px 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 0.0000
4 Li :dxz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 -0.0000
5 Li :dxz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000
6 Li :fxxx 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041
7 Li :fxyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124
8 Li :fxzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000
9 F :px -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000
10 F :px 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 -0.0000
11 F :px -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000
13 F :dxz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000
14 F :fxxx -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001
15 F :fxyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003
16 F :fxzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000
Orbital 8 9 10 11
1 Li :px -2.5135 5.2702 -0.3873 0.5393
2 Li :px 0.7454 -1.3926 -0.0671 -0.3680
3 Li :px 1.1274 -2.4138 0.2097 -0.1798
4 Li :dxz -0.7687 -0.3430 -0.2782 0.4967
5 Li :dxz 0.1861 0.0207 -0.4532 -0.0519
6 Li :fxxx 0.2922 -0.3461 0.0533 -0.0284
7 Li :fxyy 0.2922 -0.3461 0.0533 -0.0284
8 Li :fxzz -0.4779 -0.7010 -0.3815 0.2974
9 F :px 0.2602 0.1280 -0.2255 0.2096
10 F :px 0.0705 0.0106 -1.5086 -0.0959
11 F :px 0.3749 0.2886 2.1223 -0.6644
12 F :dxz 0.0141 0.0083 0.0061 -0.0061
13 F :dxz -0.0133 -0.0200 0.0461 1.0818
14 F :fxxx -0.0063 -0.0018 0.1030 0.0121
15 F :fxyy -0.0063 -0.0018 0.1030 0.0121
16 F :fxzz -0.0050 0.0002 0.1031 0.0113
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.1752 -0.3226 0.3242 -0.2627 -3.7183 -0.3122 0.0000
2 Li :py 0.0349 0.4598 1.5355 -0.4361 4.0880 0.3208 0.0000
3 Li :py 0.0691 -1.0127 -1.2460 0.3097 0.6651 0.0766 -0.0000
4 Li :dyz -0.0135 -0.0245 0.0207 0.2453 0.1550 -1.2112 0.0000
5 Li :dyz -0.0447 0.1595 -0.3167 -1.1955 -0.1067 0.8467 0.0000
6 Li :fxxy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 -0.6124
7 Li :fyyy 0.0024 -0.0167 -0.0531 0.0089 -0.1932 -0.1006 0.2041
8 Li :fyzz -0.0086 -0.0119 -0.0542 0.0490 -0.1884 0.3535 0.0000
9 F :py -0.9191 0.0708 -0.0911 0.2801 0.0516 0.0102 0.0000
10 F :py 0.0140 0.0037 0.0082 -0.1622 0.0109 -0.0143 0.0000
11 F :py -0.0624 0.0013 -0.0123 0.2379 0.0181 -0.1157 -0.0000
13 F :dyz 0.0084 -0.0004 -0.0037 0.0085 0.0057 0.0291 0.0000
14 F :fxxy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 -0.0003
15 F :fyyy -0.0012 -0.0003 -0.0006 0.0121 -0.0006 0.0016 0.0001
16 F :fyzz -0.0019 -0.0002 -0.0007 0.0118 -0.0014 0.0010 -0.0000
Orbital 8 9 10 11
1 Li :py -2.5135 5.2702 -0.3873 0.5393
2 Li :py 0.7454 -1.3926 -0.0671 -0.3680
3 Li :py 1.1274 -2.4138 0.2097 -0.1798
4 Li :dyz -0.7687 -0.3430 -0.2782 0.4967
5 Li :dyz 0.1861 0.0207 -0.4532 -0.0519
6 Li :fxxy 0.2922 -0.3461 0.0533 -0.0284
7 Li :fyyy 0.2922 -0.3461 0.0533 -0.0284
8 Li :fyzz -0.4779 -0.7010 -0.3815 0.2974
9 F :py 0.2602 0.1280 -0.2255 0.2096
10 F :py 0.0705 0.0106 -1.5086 -0.0959
11 F :py 0.3749 0.2886 2.1223 -0.6644
12 F :dyz 0.0141 0.0083 0.0061 -0.0061
13 F :dyz -0.0133 -0.0200 0.0461 1.0818
14 F :fxxy -0.0063 -0.0018 0.1030 0.0121
15 F :fyyy -0.0063 -0.0018 0.1030 0.0121
16 F :fyzz -0.0050 0.0002 0.1031 0.0113
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2303 -1.2454 0.7573 -0.0729 0.0271 0.0234
2 Li :dxy 1.1556 0.8108 -0.4322 -0.0104 -0.0135 0.0067
3 Li :fxyz -0.0528 0.5267 0.8452 -0.1827 0.0313 0.0632
4 F :dxy 0.0010 0.0021 0.0049 -0.0122 -0.0156 1.1617
5 F :dxy 0.0036 -0.0016 0.0187 1.0219 0.0026 -0.5897
6 F :fxyz -0.0004 0.0008 -0.0002 -0.0010 1.0006 0.0161
Total CPU time used in SIRIUS : 0.65 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 16:53:48 2019
Host name : nazare020.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster MP2 energy : -107.2830182141604922
Iter. 1: Coupled cluster CC2 energy : -107.2827875785586684
Iter. 2: Coupled cluster CC2 energy : -107.2866414031698810
Iter. 3: Coupled cluster CC2 energy : -107.2882700442163184
Iter. 4: Coupled cluster CC2 energy : -107.2882213489725416
Iter. 5: Coupled cluster CC2 energy : -107.2881841018819529
Iter. 6: Coupled cluster CC2 energy : -107.2882492890114037
Iter. 7: Coupled cluster CC2 energy : -107.2882602143998412
Iter. 8: Coupled cluster CC2 energy : -107.2882571390545792
Iter. 9: Coupled cluster CC2 energy : -107.2882570989896891
Iter. 10: Coupled cluster CC2 energy : -107.2882567105190645
Iter. 11: Coupled cluster CC2 energy : -107.2882565189260191
Iter. 12: Coupled cluster CC2 energy : -107.2882565182255092
CC2 energy converged to within 0.10D-07 is -107.288256518226
Final 2-norm of the CC vector function: 5.51079451D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9690152946
Total MP2 energy: -107.2830182142
Total CC2 energy: -107.2882565182
+--------------------------------------------+
! 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: 20710
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1886049505 5.1322017716
2 0.2347826804 6.3887617215
3 0.2383577917 6.4860454499
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.099651567739031
@@ 1 2 -107.053473837850049
@@ 1 3 -107.049898726505475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1322 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1871 %
Double Excitation Contribution : 8.8129 %
||T1||/||T2|| : 3.2167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.881073 |
| 1 1 | 2 4 | 86 | | -0.301109 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.083225 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.078667 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067514 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.092728 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.063537 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.092728 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.063537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.190984
Printed all double excitations greater than 0.059373
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5544 %
Double Excitation Contribution : 8.4456 %
||T1||/||T2|| : 3.2925
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 | 113 | | -0.600430 |
| 2 2 | 2 1 | 114 | | 0.286109 |
| 3 3 | 1 1 | 128 | | 0.600430 |
| 3 3 | 2 1 | 129 | | -0.286109 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.064128 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.077380 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | 0.060007 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.060007 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.064128 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.077380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.191368
Printed all double excitations greater than 0.058123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4860 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2212 %
Double Excitation Contribution : 9.7788 %
||T1||/||T2|| : 3.0375
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 | 113 | | 0.611705 |
| 2 2 | 2 1 | 114 | | -0.261924 |
| 3 3 | 1 1 | 128 | | 0.611705 |
| 3 3 | 2 1 | 129 | | -0.261924 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.063999 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.077463 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.080539 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.066492 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.066492 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.063999 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.077463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062542
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 85
Start vector guessed from diagonal
... selected element no.128
Start vector guessed from diagonal
... selected element no.113
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1872915602 5.0964626051
2 0.2313851555 6.2963103668
3 0.2341627921 6.3718937028
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.100964957982654
@@ 1 2 -107.056871362726028
@@ 1 3 -107.054093726152701
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6262 %
Double Excitation Contribution (+/-): 1.2181 % / 2.1556 %
||T1||/||T2|| : 5.3517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.897699 |
| 1 1 | 2 4 | 86 | | -0.318981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.039204 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.043387 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.047120 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.043387 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.047120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.196597
Printed all double excitations greater than 0.036736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0165 %
Double Excitation Contribution (+/-): 1.2434 % / 1.7401 %
||T1||/||T2|| : 5.7025
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 | 113 | | 0.605148 |
| 2 2 | 2 1 | 114 | | -0.303990 |
| 3 3 | 1 1 | 128 | | 0.605148 |
| 3 3 | 2 1 | 129 | | -0.303990 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.035856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9584
Printed all single excitations greater than 0.196994
Printed all double excitations greater than 0.034545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution (+/-): 0.9430 % / 2.1836 %
||T1||/||T2|| : 5.5663
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 | 113 | | 0.614071 |
| 2 2 | 2 1 | 114 | | -0.296609 |
| 3 3 | 1 1 | 128 | | -0.614071 |
| 3 3 | 2 1 | 129 | | 0.296609 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.039877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1721007514 4.6830996703
2 0.2517358504 6.8500809457
3 0.2568086876 6.9881198670
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.116155766782541
@@ 2 2 -107.036520667788110
@@ 2 3 -107.031447830616585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9146 %
Double Excitation Contribution : 9.0854 %
||T1||/||T2|| : 3.1633
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 | 61 | | 0.877767 |
| 1 2 | 2 1 | 62 | | -0.304716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.068939 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.068679 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.092480 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.063585 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | 0.060566 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.068594 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.070653 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.106208 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190698
Printed all double excitations greater than 0.060284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3995 %
Double Excitation Contribution : 8.6005 %
||T1||/||T2|| : 3.2599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.842400 |
| 2 1 | 2 4 | 47 | | -0.415896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.064424 |
| 2 1 1 1 | 2 14 2 3 | 17 70 | 6503 | -0.059238 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090646 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061448 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.088763 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061370 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.074602 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.071356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191206
Printed all double excitations greater than 0.058653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4914 %
Double Excitation Contribution : 8.5086 %
||T1||/||T2|| : 3.2791
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 | 61 | | 0.247097 |
| 1 2 | 2 1 | 62 | | 0.767247 |
| 1 2 | 3 1 | 63 | | -0.442732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.094486 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.065810 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058339
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717637705 4.6739299518
2 0.2510255984 6.8307540053
3 0.2542017058 6.9171802831
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.116492747749632
@@ 2 2 -107.037230919800137
@@ 2 3 -107.034054812433908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6247 %
Double Excitation Contribution (+/-): 1.0880 % / 2.2873 %
||T1||/||T2|| : 5.3504
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 | 61 | | 0.899604 |
| 1 2 | 2 1 | 62 | | -0.322580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.043630 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.047337 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.053624 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.037086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8005 %
Double Excitation Contribution (+/-): 1.0557 % / 2.1438 %
||T1||/||T2|| : 5.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.849968 |
| 2 1 | 2 4 | 47 | | -0.427561 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.039783 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045028 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041179 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.044695 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | 0.036234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8275 %
Double Excitation Contribution (+/-): 1.0336 % / 2.1389 %
||T1||/||T2|| : 5.5246
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 | 61 | | 0.262719 |
| 1 2 | 2 1 | 62 | | 0.762992 |
| 1 2 | 3 1 | 63 | | -0.451552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.043414 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035623
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1721007514 4.6830996703
2 0.2517358504 6.8500809457
3 0.2568086876 6.9881198670
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.116155766782555
@@ 3 2 -107.036520667788110
@@ 3 3 -107.031447830616585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9146 %
Double Excitation Contribution : 9.0854 %
||T1||/||T2|| : 3.1633
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 | 67 | | 0.877767 |
| 1 3 | 2 1 | 68 | | -0.304716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.068939 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.068594 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.070653 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.106208 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072357 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.068679 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | 0.060566 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.092480 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.063585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190698
Printed all double excitations greater than 0.060284
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3995 %
Double Excitation Contribution : 8.6005 %
||T1||/||T2|| : 3.2599
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.842400 |
| 3 1 | 2 4 | 47 | | -0.415896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.064424 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.088763 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.061370 |
| 3 1 1 1 | 2 14 3 3 | 32 70 | 6518 | -0.059238 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090646 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.061448 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.074602 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.071356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.191206
Printed all double excitations greater than 0.058653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4914 %
Double Excitation Contribution : 8.5086 %
||T1||/||T2|| : 3.2791
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 | 67 | | 0.247097 |
| 1 3 | 2 1 | 68 | | 0.767247 |
| 1 3 | 3 1 | 69 | | -0.442732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079671 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.094486 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.065810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.191302
Printed all double excitations greater than 0.058339
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 67
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 68
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1717637705 4.6739299518
2 0.2510255984 6.8307540053
3 0.2542017058 6.9171802831
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.116492747749632
@@ 3 2 -107.037230919800137
@@ 3 3 -107.034054812433908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6247 %
Double Excitation Contribution (+/-): 1.0880 % / 2.2873 %
||T1||/||T2|| : 5.3504
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 | 67 | | 0.899604 |
| 1 3 | 2 1 | 68 | | -0.322580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.053624 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.037086 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.047337 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.043630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.196596
Printed all double excitations greater than 0.036744
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8005 %
Double Excitation Contribution (+/-): 1.0557 % / 2.1438 %
||T1||/||T2|| : 5.5005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.849968 |
| 3 1 | 2 4 | 47 | | -0.427561 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.044695 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.039783 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045028 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | 0.036234 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.196775
Printed all double excitations greater than 0.035774
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8275 %
Double Excitation Contribution (+/-): 1.0336 % / 2.1389 %
||T1||/||T2|| : 5.5246
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 | 67 | | 0.262719 |
| 1 3 | 2 1 | 68 | | 0.762992 |
| 1 3 | 3 1 | 69 | | -0.451552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039402 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.043414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9266
Printed all single excitations greater than 0.196802
Printed all double excitations greater than 0.035623
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2347822606 6.3887502983
2 0.2360887725 6.4243022958
3 0.3104453142 8.4476467205
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.053474257647352
@@ 4 2 -107.052167745736824
@@ 4 3 -106.977811204040648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0580 %
Double Excitation Contribution : 8.9420 %
||T1||/||T2|| : 3.1911
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 | 40 | | 0.598695 |
| 2 3 | 2 1 | 41 | | -0.285284 |
| 3 2 | 1 1 | 25 | | 0.598903 |
| 3 2 | 2 1 | 26 | | -0.285387 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072546 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.064488 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064466 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.190849
Printed all double excitations greater than 0.059806
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3597 %
Double Excitation Contribution : 8.6403 %
||T1||/||T2|| : 3.2517
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 | 40 | | 0.601640 |
| 2 3 | 2 1 | 41 | | -0.283183 |
| 3 2 | 1 1 | 25 | | -0.601377 |
| 3 2 | 2 1 | 26 | | 0.283062 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072174 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.064572 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.064602 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072207 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.191164
Printed all double excitations greater than 0.058789
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8553 %
Double Excitation Contribution : 9.1447 %
||T1||/||T2|| : 3.1520
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 | 40 | | 0.295776 |
| 2 3 | 2 1 | 41 | | 0.589260 |
| 3 2 | 1 1 | 25 | | 0.295625 |
| 3 2 | 2 1 | 26 | | 0.588962 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.062624 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.062657 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.070520 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.070483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.190636
Printed all double excitations greater than 0.060480
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 40
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no. 41
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2341643756 6.3719367939
2 0.2358534577 6.4178990542
3 0.3103124198 8.4440304794
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.054092142583158
@@ 4 2 -107.052403060545302
@@ 4 3 -106.977944098460398
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8734 %
Double Excitation Contribution (+/-): 0.9430 % / 2.1837 %
||T1||/||T2|| : 5.5663
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 | 40 | | 0.614028 |
| 2 3 | 2 1 | 41 | | -0.296579 |
| 3 2 | 1 1 | 25 | | 0.614132 |
| 3 2 | 2 1 | 26 | | -0.296629 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036589 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.196849
Printed all double excitations greater than 0.035364
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7359 %
Double Excitation Contribution (+/-): 0.9697 % / 2.2944 %
||T1||/||T2|| : 5.4439
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 | 40 | | 0.618919 |
| 2 3 | 2 1 | 41 | | -0.291311 |
| 3 2 | 1 1 | 25 | | -0.618737 |
| 3 2 | 2 1 | 26 | | 0.291230 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037379 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.196709
Printed all double excitations greater than 0.036134
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4877 %
Double Excitation Contribution (+/-): 1.1402 % / 2.3721 %
||T1||/||T2|| : 5.2413
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 | 40 | | 0.308936 |
| 2 3 | 2 1 | 41 | | 0.603653 |
| 3 2 | 1 1 | 25 | | 0.309063 |
| 3 2 | 2 1 | 26 | | 0.603925 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.012303 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.013438 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.020929 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008360 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.014325 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.008828 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.011574 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.010401 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011795 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.020717 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.023176 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.021115 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.023026 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.020481 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.018330 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.027990 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.031689 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007765 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.013633 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014529 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.020629 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.021942 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.012214 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.012612 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.010486 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.010969 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008397 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.009031 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.010651 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011501 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008358 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.014320 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (+) 14578 | -0.007677 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008705 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.027628 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.020468 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.018322 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.031677 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007762 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014522 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.021931 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.010809 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.027643 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.011718 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.018214 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.018475 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011692 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.012757 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.015287 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.016323 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.019387 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.020803 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.010808 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.011714 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.018465 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.008824 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.011569 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.022810 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.020526 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.035703 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008583 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.016539 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024930 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.012220 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.012618 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.010491 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.010974 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008399 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.009033 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.010654 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011505 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (+) 12448 | -0.007681 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008709 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.022823 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.020536 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.035717 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.008587 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.016548 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024942 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.012753 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012302 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.013435 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.020917 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010394 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011787 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.020709 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.023167 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.021105 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.023015 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.015280 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.016314 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.019378 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.020793 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.018205 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.027978 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.013626 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011689 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.020619 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.196456
Printed all double excitations greater than 0.007496
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2882565182255092
Iter. 1: Coupled cluster CCSD energy : -107.2759693045489655
Iter. 2: Coupled cluster CCSD energy : -107.2795687879008568
Iter. 3: Coupled cluster CCSD energy : -107.2819102541599676
Iter. 4: Coupled cluster CCSD energy : -107.2816757473164699
Iter. 5: Coupled cluster CCSD energy : -107.2815438359191660
Iter. 6: Coupled cluster CCSD energy : -107.2815132584754849
Iter. 7: Coupled cluster CCSD energy : -107.2814992216498382
Iter. 8: Coupled cluster CCSD energy : -107.2814902325006017
Iter. 9: Coupled cluster CCSD energy : -107.2814917884584247
Iter. 10: Coupled cluster CCSD energy : -107.2814919502321658
Iter. 11: Coupled cluster CCSD energy : -107.2814923362176245
Iter. 12: Coupled cluster CCSD energy : -107.2814923891317136
Iter. 13: Coupled cluster CCSD energy : -107.2814923111198624
Iter. 14: Coupled cluster CCSD energy : -107.2814922551176693
Iter. 15: Coupled cluster CCSD energy : -107.2814922467521228
CCSD energy converged to within 0.10D-07 is -107.281492246752
Final 2-norm of the CC vector function: 2.17842535D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2882565182
Total CCSD energy: -107.2814922468
+--------------------------------------------+
! 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: 20710
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 0.2298132993 6.2535379827
2 0.2708842630 7.3711357574
3 0.2857118091 7.7746138097
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.051678947493116
@@ 1 2 -107.010607983732910
@@ 1 3 -106.995780437688651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2535 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0922 %
Double Excitation Contribution : 4.9078 %
||T1||/||T2|| : 4.4018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.876735 |
| 1 1 | 2 4 | 86 | | -0.344966 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.053175 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.061629 |
| 1 1 1 1 | 10 1 4 4 | 94 85 | 4456 | 0.046440 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.063332 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.056520 |
| 2 1 2 1 | 9 1 1 4 | 121 85 | 7345 | 0.050326 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.056520 |
| 3 1 3 1 | 9 1 1 4 | 136 85 | 9265 | 0.050326 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9549
Printed all single excitations greater than 0.195030
Printed all double excitations greater than 0.044307
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0734 %
Double Excitation Contribution : 4.9266 %
||T1||/||T2|| : 4.3930
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 | 113 | | -0.584154 |
| 2 2 | 2 1 | 114 | | 0.324792 |
| 3 3 | 1 1 | 128 | | 0.584154 |
| 3 3 | 2 1 | 129 | | -0.324792 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.053963 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | -0.045514 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.053963 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.045514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195011
Printed all double excitations greater than 0.044392
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9189 %
Double Excitation Contribution : 5.0811 %
||T1||/||T2|| : 4.3221
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 | 113 | | 0.619940 |
| 2 2 | 2 1 | 114 | | -0.274769 |
| 3 3 | 1 1 | 128 | | 0.619940 |
| 3 3 | 2 1 | 129 | | -0.274769 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.053119 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | 7373 | 0.047583 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.053119 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | 9308 | 0.047583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.194853
Printed all double excitations greater than 0.045083
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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 0.2255116912 6.1364852723
2 0.2636121158 7.1732505642
3 0.2682952864 7.3006861195
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.055980555582579
@@ 1 2 -107.017880130998762
@@ 1 3 -107.013196960368461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3493 %
Double Excitation Contribution (+/-): 0.4742 % / 1.1765 %
||T1||/||T2|| : 7.7188
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.871310 |
| 1 1 | 2 4 | 86 | | -0.362884 |
| 1 1 | 4 4 | 88 | | 0.227219 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.029031 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | (-) 4838 | 0.031332 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.028275 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.028275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.198342
Printed all double excitations greater than 0.025696
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4788 %
Double Excitation Contribution (+/-): 0.5354 % / 0.9857 %
||T1||/||T2|| : 8.0461
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 | 113 | | 0.570473 |
| 2 2 | 2 1 | 114 | | -0.339848 |
| 3 3 | 1 1 | 128 | | 0.570473 |
| 3 3 | 2 1 | 129 | | -0.339848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005139 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006546 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005719 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009142 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005344 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.006894 |
| 2 1 2 1 | 2 1 1 4 | 114 85 | (-) 6526 | -0.005188 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | 0.005043 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.011241 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.012662 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.006793 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.007927 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012997 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.014765 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008834 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009841 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009812 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011468 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005922 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006838 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.013032 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.015765 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007738 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.009277 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | -0.005139 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | 0.006546 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | 0.005719 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | -0.009142 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | 0.005344 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | 0.006894 |
| 3 1 3 1 | 2 1 1 4 | 129 85 | (-) 8341 | -0.005188 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | 0.005043 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | -0.011241 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | 0.012662 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | 0.006793 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | -0.007927 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | -0.012997 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | 0.014765 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | 0.008834 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | -0.009841 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | 0.009812 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | -0.011468 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | -0.005922 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | 0.006838 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | 0.013032 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | -0.015765 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | -0.007738 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | 0.009277 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.005627 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.019889 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.013527 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.005787 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.021780 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.009897 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008240 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012128 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.006440 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.015710 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (+) 8369 | 0.013156 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.018214 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.015778 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.009006 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.010225 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.013893 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.016490 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (+) 8242 | 0.013156 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (+) 8370 | -0.010747 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.011872 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.007820 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.006071 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.006311 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007680 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009014 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | -0.018214 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | 0.015778 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | 0.011872 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | -0.007820 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (+) 8500 | -0.009790 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | -0.009006 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | 0.010225 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | 0.006071 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | -0.006311 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | 0.013893 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | -0.016490 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | -0.007680 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | 0.009014 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | 0.005627 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | -0.019889 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | -0.013527 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | -0.005787 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | 0.021780 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | 0.009897 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | 0.008240 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | -0.012128 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | 0.006440 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.006863 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007405 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007405 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | -0.006863 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | 0.007405 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | 0.007405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9453
Printed all single excitations greater than 0.198473
Printed all double excitations greater than 0.004933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.3858 % / 1.2092 %
||T1||/||T2|| : 7.8548
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 | 113 | | 0.586192 |
| 2 2 | 2 1 | 114 | | -0.335428 |
| 3 3 | 1 1 | 128 | | -0.586192 |
| 3 3 | 2 1 | 129 | | 0.335428 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 3 | 113 62 | (+) 6390 | -0.005106 |
| 2 1 2 1 | 1 6 1 3 | 113 62 | (-) 6390 | 0.006930 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (+) 6397 | 0.005734 |
| 2 1 2 1 | 1 13 1 3 | 113 69 | (-) 6397 | -0.009528 |
| 2 1 2 1 | 2 13 1 3 | 114 69 | (-) 6510 | 0.005415 |
| 2 1 2 1 | 1 1 1 4 | 113 85 | (-) 6413 | 0.005435 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (+) 6416 | -0.011122 |
| 2 1 2 1 | 1 4 1 4 | 113 88 | (-) 6416 | 0.013225 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (+) 6529 | 0.006286 |
| 2 1 2 1 | 2 4 1 4 | 114 88 | (-) 6529 | -0.008056 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (+) 6420 | -0.012943 |
| 2 1 2 1 | 1 8 1 4 | 113 92 | (-) 6420 | 0.015384 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (+) 6533 | 0.008300 |
| 2 1 2 1 | 2 8 1 4 | 114 92 | (-) 6533 | -0.009980 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (+) 6422 | 0.009867 |
| 2 1 2 1 | 1 10 1 4 | 113 94 | (-) 6422 | -0.011906 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (+) 6535 | -0.005608 |
| 2 1 2 1 | 2 10 1 4 | 114 94 | (-) 6535 | 0.006883 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (+) 6426 | 0.013206 |
| 2 1 2 1 | 1 14 1 4 | 113 98 | (-) 6426 | -0.016281 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (+) 6539 | -0.007432 |
| 2 1 2 1 | 2 14 1 4 | 114 98 | (-) 6539 | 0.009240 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (+) 8190 | 0.005106 |
| 3 1 3 1 | 1 6 1 3 | 128 62 | (-) 8190 | -0.006930 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (+) 8197 | -0.005734 |
| 3 1 3 1 | 1 13 1 3 | 128 69 | (-) 8197 | 0.009528 |
| 3 1 3 1 | 2 13 1 3 | 129 69 | (-) 8325 | -0.005415 |
| 3 1 3 1 | 1 1 1 4 | 128 85 | (-) 8213 | -0.005435 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (+) 8216 | 0.011122 |
| 3 1 3 1 | 1 4 1 4 | 128 88 | (-) 8216 | -0.013225 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (+) 8344 | -0.006286 |
| 3 1 3 1 | 2 4 1 4 | 129 88 | (-) 8344 | 0.008056 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (+) 8220 | 0.012943 |
| 3 1 3 1 | 1 8 1 4 | 128 92 | (-) 8220 | -0.015384 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (+) 8348 | -0.008300 |
| 3 1 3 1 | 2 8 1 4 | 129 92 | (-) 8348 | 0.009980 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (+) 8222 | -0.009867 |
| 3 1 3 1 | 1 10 1 4 | 128 94 | (-) 8222 | 0.011906 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (+) 8350 | 0.005608 |
| 3 1 3 1 | 2 10 1 4 | 129 94 | (-) 8350 | -0.006883 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (+) 8226 | -0.013206 |
| 3 1 3 1 | 1 14 1 4 | 128 98 | (-) 8226 | 0.016281 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (+) 8354 | 0.007432 |
| 3 1 3 1 | 2 14 1 4 | 129 98 | (-) 8354 | -0.009240 |
| 2 2 2 2 | 2 1 1 1 | 114 113 | (-) 6554 | 0.006041 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | (-) 6668 | -0.020932 |
| 2 2 2 2 | 7 1 1 1 | 119 113 | (-) 7134 | -0.014022 |
| 2 2 2 2 | 8 1 1 1 | 120 113 | (-) 7253 | -0.006012 |
| 2 2 2 2 | 9 1 1 1 | 121 113 | (-) 7373 | 0.022505 |
| 2 2 2 2 | 11 1 1 1 | 123 113 | (-) 7616 | 0.005063 |
| 2 2 2 2 | 3 2 1 1 | 115 114 | (-) 6669 | 0.010163 |
| 2 2 2 2 | 7 2 1 1 | 119 114 | (-) 7135 | 0.008267 |
| 2 2 2 2 | 9 2 1 1 | 121 114 | (-) 7374 | -0.012071 |
| 2 2 2 2 | 9 3 1 1 | 121 115 | (-) 7375 | 0.005838 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.018524 |
| 3 2 3 2 | 2 1 1 1 | 129 113 | (-) 8369 | 0.015420 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (+) 8498 | -0.014352 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.021643 |
| 3 2 3 2 | 4 1 1 1 | 131 113 | (-) 8628 | -0.005735 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (+) 9024 | -0.008809 |
| 3 2 3 2 | 7 1 1 1 | 134 113 | (-) 9024 | -0.011238 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (+) 9293 | 0.014031 |
| 3 2 3 2 | 9 1 1 1 | 136 113 | (-) 9293 | 0.017392 |
| 3 2 3 2 | 1 2 1 1 | 128 114 | (-) 8242 | 0.015420 |
| 3 2 3 2 | 2 2 1 1 | 129 114 | (-) 8370 | -0.012283 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (+) 8499 | 0.006948 |
| 3 2 3 2 | 3 2 1 1 | 130 114 | (-) 8499 | 0.013608 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (+) 9025 | 0.005444 |
| 3 2 3 2 | 7 2 1 1 | 134 114 | (-) 9025 | 0.007156 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (+) 9294 | -0.007286 |
| 3 2 3 2 | 9 2 1 1 | 136 114 | (-) 9294 | -0.009314 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (+) 8243 | 0.014352 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.021643 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (+) 8371 | -0.006948 |
| 3 2 3 2 | 2 3 1 1 | 129 115 | (-) 8371 | 0.013608 |
| 3 2 3 2 | 3 3 1 1 | 130 115 | (-) 8500 | -0.010657 |
| 3 2 3 2 | 1 4 1 1 | 128 116 | (-) 8244 | -0.005735 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (+) 8247 | 0.008809 |
| 3 2 3 2 | 1 7 1 1 | 128 119 | (-) 8247 | -0.011238 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (+) 8375 | -0.005444 |
| 3 2 3 2 | 2 7 1 1 | 129 119 | (-) 8375 | 0.007156 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (+) 8249 | -0.014031 |
| 3 2 3 2 | 1 9 1 1 | 128 121 | (-) 8249 | 0.017392 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (+) 8377 | 0.007286 |
| 3 2 3 2 | 2 9 1 1 | 129 121 | (-) 8377 | -0.009314 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | (-) 8384 | -0.006041 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | (-) 8513 | 0.020932 |
| 3 3 3 3 | 7 1 1 1 | 134 128 | (-) 9039 | 0.014022 |
| 3 3 3 3 | 8 1 1 1 | 135 128 | (-) 9173 | 0.006012 |
| 3 3 3 3 | 9 1 1 1 | 136 128 | (-) 9308 | -0.022505 |
| 3 3 3 3 | 11 1 1 1 | 138 128 | (-) 9581 | -0.005063 |
| 3 3 3 3 | 3 2 1 1 | 130 129 | (-) 8514 | -0.010163 |
| 3 3 3 3 | 7 2 1 1 | 134 129 | (-) 9040 | -0.008267 |
| 3 3 3 3 | 9 2 1 1 | 136 129 | (-) 9309 | 0.012071 |
| 3 3 3 3 | 9 3 1 1 | 136 130 | (-) 9310 | -0.005838 |
| 2 2 1 1 | 10 1 4 3 | 55 31 | (-) 11669 | -0.007068 |
| 1 2 2 1 | 17 1 1 3 | 77 31 | (-) 13110 | -0.007614 |
| 4 2 3 1 | 4 1 1 3 | 92 31 | (-) 14370 | 0.007513 |
| 3 3 1 1 | 10 1 4 3 | 55 31 | (-) 16134 | 0.007068 |
| 4 3 2 1 | 4 1 1 3 | 64 31 | (-) 16665 | -0.007513 |
| 1 3 3 1 | 17 1 1 3 | 83 31 | (-) 18052 | -0.007614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.005052
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2123407223 5.7780849778
2 0.2883843409 7.8473370992
3 0.2941413626 8.0039936291
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.069151524456302
@@ 2 2 -106.993107905895826
@@ 2 3 -106.987350884177445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9487 %
Double Excitation Contribution : 5.0513 %
||T1||/||T2|| : 4.3356
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 | 61 | | 0.874884 |
| 1 2 | 2 1 | 62 | | -0.347761 |
| 1 2 | 4 1 | 64 | | 0.203508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.048393 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.056845 |
| 2 1 1 1 | 8 9 1 4 | 8 93 | 8656 | 0.050672 |
| 1 1 2 1 | 4 8 1 4 | 64 92 | 8618 | 0.049004 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.071852 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.066995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0940 %
Double Excitation Contribution : 4.9060 %
||T1||/||T2|| : 4.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.817492 |
| 2 1 | 2 4 | 47 | | -0.473247 |
| 2 1 | 3 4 | 48 | | 0.208069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.058327 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.054887 |
| 2 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047925 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.053003 |
| 2 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047390 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.045388 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.054377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1215 %
Double Excitation Contribution : 4.8785 %
||T1||/||T2|| : 4.4157
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 | 61 | | 0.294634 |
| 1 2 | 2 1 | 62 | | 0.725551 |
| 1 2 | 3 1 | 63 | | -0.495120 |
| 1 2 | 6 1 | 66 | | 0.201388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.060808 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.058369 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.046492 |
| 2 1 1 1 | 11 10 4 4 | 56 94 | 8798 | 0.044491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044175
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2101044351 5.7172325085
2 0.2859325756 7.7806211715
3 0.2898996314 7.8885702519
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.071387811623140
@@ 2 2 -106.995559671200567
@@ 2 3 -106.991592615367381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3170 %
Double Excitation Contribution (+/-): 0.4351 % / 1.2479 %
||T1||/||T2|| : 7.6431
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 | 61 | | 0.876090 |
| 1 2 | 2 1 | 62 | | -0.371043 |
| 1 2 | 4 1 | 64 | | 0.225631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.028615 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.035269 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | (-) 8641 | -0.033422 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.4133 % / 1.1949 %
||T1||/||T2|| : 7.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.801714 |
| 2 1 | 2 4 | 47 | | -0.482710 |
| 2 1 | 3 4 | 48 | | 0.222989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.028673 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026062 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026108 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.026343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.4105 % / 1.2002 %
||T1||/||T2|| : 7.8157
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 | 61 | | 0.320670 |
| 1 2 | 2 1 | 62 | | 0.695734 |
| 1 2 | 3 1 | 63 | | -0.494425 |
| 1 2 | 6 1 | 66 | | 0.229209 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.027138 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | (-) 8783 | -0.027526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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 0.2123407223 5.7780849778
2 0.2883843409 7.8473370992
3 0.2941413626 8.0039936291
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.069151524456302
@@ 3 2 -106.993107905895826
@@ 3 3 -106.987350884177431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9487 %
Double Excitation Contribution : 5.0513 %
||T1||/||T2|| : 4.3356
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 | 67 | | 0.874884 |
| 1 3 | 2 1 | 68 | | -0.347761 |
| 1 3 | 4 1 | 70 | | 0.203508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.071852 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.066995 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.048393 |
| 1 1 3 1 | 4 17 1 4 | 70 101 | 9470 | 0.049004 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.056845 |
| 1 1 3 1 | 27 17 1 4 | 93 101 | 9493 | 0.050672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.194883
Printed all double excitations greater than 0.044950
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0940 %
Double Excitation Contribution : 4.9060 %
||T1||/||T2|| : 4.4026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.817492 |
| 3 1 | 2 4 | 47 | | -0.473247 |
| 3 1 | 3 4 | 48 | | 0.208069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.058327 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.053003 |
| 3 1 1 1 | 10 14 2 3 | 25 70 | 6511 | 0.047390 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.054887 |
| 3 1 1 1 | 10 14 3 3 | 40 70 | 6526 | 0.047925 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.045388 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.054377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.195032
Printed all double excitations greater than 0.044299
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1215 %
Double Excitation Contribution : 4.8785 %
||T1||/||T2|| : 4.4157
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 | 67 | | 0.294634 |
| 1 3 | 2 1 | 68 | | 0.725551 |
| 1 3 | 3 1 | 69 | | -0.495120 |
| 1 3 | 6 1 | 72 | | 0.201388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.046492 |
| 3 1 1 1 | 2 19 4 4 | 47 103 | 9635 | 0.044491 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.060808 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.058369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.195060
Printed all double excitations greater than 0.044175
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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 0.2101044351 5.7172325085
2 0.2859325756 7.7806211715
3 0.2898996314 7.8885702519
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.071387811623140
@@ 3 2 -106.995559671200567
@@ 3 3 -106.991592615367381
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3170 %
Double Excitation Contribution (+/-): 0.4351 % / 1.2479 %
||T1||/||T2|| : 7.6431
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 | 67 | | 0.876090 |
| 1 3 | 2 1 | 68 | | -0.371043 |
| 1 3 | 4 1 | 70 | | 0.225631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.035269 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | (-) 9508 | -0.033422 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.028615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.198310
Printed all double excitations greater than 0.025946
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3917 %
Double Excitation Contribution (+/-): 0.4133 % / 1.1949 %
||T1||/||T2|| : 7.8217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.801714 |
| 3 1 | 2 4 | 47 | | -0.482710 |
| 3 1 | 3 4 | 48 | | 0.222989 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | (-) 6488 | -0.028673 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.026108 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.026062 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.026343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198385
Printed all double excitations greater than 0.025363
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3893 %
Double Excitation Contribution (+/-): 0.4105 % / 1.2002 %
||T1||/||T2|| : 7.8157
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 | 67 | | 0.320670 |
| 1 3 | 2 1 | 68 | | 0.695734 |
| 1 3 | 3 1 | 69 | | -0.494425 |
| 1 3 | 6 1 | 72 | | 0.229209 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.027138 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | (-) 9650 | -0.027526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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 0.2708837158 7.3711208662
2 0.2720869227 7.4038617917
3 0.3534100724 9.6167772644
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.010608530976043
@@ 4 2 -107.009405324065455
@@ 4 3 -106.928082174329333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8939 %
Double Excitation Contribution : 5.1061 %
||T1||/||T2|| : 4.3110
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 | 40 | | 0.583602 |
| 2 3 | 2 1 | 41 | | -0.324476 |
| 3 2 | 1 1 | 25 | | 0.583602 |
| 3 2 | 2 1 | 26 | | -0.324476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.048142 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.048142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.194827
Printed all double excitations greater than 0.045193
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1166 %
Double Excitation Contribution : 4.8834 %
||T1||/||T2|| : 4.4133
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 | 40 | | 0.585514 |
| 2 3 | 2 1 | 41 | | -0.323489 |
| 3 2 | 1 1 | 25 | | -0.585513 |
| 3 2 | 2 1 | 26 | | 0.323489 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.047283 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | 12365 | -0.044990 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | 14510 | 0.044990 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.047283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.195055
Printed all double excitations greater than 0.044197
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0788 %
Double Excitation Contribution : 4.9212 %
||T1||/||T2|| : 4.3955
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 | 40 | | 0.353897 |
| 2 3 | 2 1 | 41 | | 0.570224 |
| 3 2 | 1 1 | 25 | | 0.353817 |
| 3 2 | 2 1 | 26 | | 0.570094 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.046457 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.046446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.195017
Printed all double excitations greater than 0.044368
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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 0.2682952318 7.3006846336
2 0.2717297491 7.3941426040
3 0.3527883858 9.5998603120
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.013197014974210
@@ 4 2 -107.009762497652900
@@ 4 3 -106.928703860909707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4051 %
Double Excitation Contribution (+/-): 0.3858 % / 1.2091 %
||T1||/||T2|| : 7.8549
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 | 40 | | 0.586214 |
| 2 3 | 2 1 | 41 | | -0.335370 |
| 3 2 | 1 1 | 25 | | 0.586215 |
| 3 2 | 2 1 | 26 | | -0.335370 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | 0.007068 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007068 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.007513 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.007615 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007615 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007513 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | -0.005107 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | 0.006931 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | 0.005736 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.009529 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.010288 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011839 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.023543 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.005752 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.014265 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.006004 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.022597 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | 0.005414 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | 0.006285 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.008054 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | 0.008299 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | -0.009977 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | 0.005573 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | 0.006944 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | -0.010639 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | 0.005443 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | -0.006860 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | -0.007284 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | 0.009174 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005437 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011123 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013224 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012945 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015385 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009869 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.011906 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013208 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016281 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014265 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006004 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022597 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005573 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010639 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006860 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.009174 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.005901 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005866 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.005437 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.008241 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009617 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.014353 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.019035 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.008809 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.010995 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.014033 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.017300 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | -0.005608 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | 0.006881 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | -0.007431 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | 0.009236 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | 0.005901 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | -0.005866 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005107 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.006931 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008241 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009617 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019035 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005414 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.005316 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.006709 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013123 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008559 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012202 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.011123 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.013224 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012945 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.015385 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009869 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.011906 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.013208 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.016281 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | -0.005316 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006709 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | -0.013123 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | -0.008559 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | 0.012202 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005736 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009529 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.010995 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017300 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.010288 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.011839 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.023543 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.005752 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006285 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.008054 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008299 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009977 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005608 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006881 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007431 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009236 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014353 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.006944 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.008809 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005443 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014033 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.198399
Printed all double excitations greater than 0.005052
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3382 %
Double Excitation Contribution (+/-): 0.3957 % / 1.2661 %
||T1||/||T2|| : 7.6925
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 | 40 | | 0.594768 |
| 2 3 | 2 1 | 41 | | -0.329137 |
| 3 2 | 1 1 | 25 | | -0.594763 |
| 3 2 | 2 1 | 26 | | 0.329134 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 4 3 | 55 31 | (-) 2875 | -0.007193 |
| 3 2 1 1 | 1 10 3 4 | 31 55 | (-) 5107 | -0.007193 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.007655 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.007655 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.007655 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.007655 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (+) 12306 | 0.005180 |
| 4 1 1 1 | 2 9 3 3 | 14 65 | (-) 12306 | -0.007037 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (+) 12313 | -0.005808 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | 0.009655 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | -0.012205 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.012997 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.024407 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.006045 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.014572 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.006121 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.022998 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.005299 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.006131 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.007877 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.008100 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.009750 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.005700 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.007131 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.010613 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.005608 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.006721 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.007317 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.008903 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.005511 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.011243 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.013372 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.013061 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.015539 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009969 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.012039 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.013354 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.016472 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.014572 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.006121 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.022998 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | 0.005700 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | -0.010613 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | -0.006721 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | 0.008903 |
| 4 1 1 1 | 6 27 2 4 | 12 111 | (-) 14788 | 0.006440 |
| 4 1 1 1 | 6 27 3 4 | 18 111 | (-) 14794 | -0.005426 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.005510 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | -0.008513 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.009903 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | 0.014998 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | -0.019447 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | 0.009151 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.011114 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | -0.014461 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | 0.017471 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.005461 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.006713 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.007241 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.009012 |
| 3 1 2 1 | 3 15 1 3 | 27 71 | (-) 12643 | -0.006440 |
| 3 1 2 1 | 9 15 1 3 | 33 71 | (-) 12649 | 0.005426 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (+) 14436 | -0.005180 |
| 3 1 2 1 | 14 20 1 4 | 38 104 | (-) 14436 | 0.007037 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.008513 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.009903 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.019448 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | 0.005299 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | -0.007208 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | 0.007667 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | -0.013452 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | -0.008517 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | 0.012039 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.011243 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.013372 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | 0.013061 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | -0.015539 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | -0.009969 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | 0.012039 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.013353 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.016472 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.007208 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.007666 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.013452 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.008516 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.012039 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (+) 14443 | 0.005808 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.009655 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.011114 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.017471 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.012205 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.012997 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024407 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | 0.006046 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | 0.006131 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.007877 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | 0.008100 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | -0.009750 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | -0.005461 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | 0.006713 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | -0.007241 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | 0.009012 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.014998 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | -0.007131 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.009151 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | -0.005608 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.014461 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | 0.007317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198331
Printed all double excitations greater than 0.005156
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3165 %
Double Excitation Contribution (+/-): 0.4378 % / 1.2456 %
||T1||/||T2|| : 7.6421
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 | 40 | | 0.370663 |
| 2 3 | 2 1 | 41 | | 0.571290 |
| 3 2 | 1 1 | 25 | | 0.370575 |
| 3 2 | 2 1 | 26 | | 0.571145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 4 3 | 55 32 | (-) 2969 | 0.006890 |
| 3 2 1 1 | 2 10 3 4 | 32 55 | (-) 5108 | -0.006892 |
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007341 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007403 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007405 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007343 |
| 4 1 1 1 | 3 9 4 3 | 21 65 | (-) 12313 | -0.006119 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.006519 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.008441 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.015342 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.008716 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.015075 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (+) 12455 | 0.005629 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.009356 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.005310 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.010645 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.013001 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.012756 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.015469 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.009916 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.008759 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.014553 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.018515 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.008709 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.010946 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.013489 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.016716 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.005200 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007000 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.007825 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.007309 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.008561 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.006270 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.007489 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.008551 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.010482 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.008718 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.015079 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.006737 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.013043 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.009919 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.008762 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.018520 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.010949 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.016720 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.013040 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.007106 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.011576 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.012369 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (+) 12378 | -0.005324 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.006481 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.009727 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.011722 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.009633 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.011689 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.012966 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.016042 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.007108 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.012372 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (+) 14585 | 0.005631 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.009358 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.011497 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.011037 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.022909 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.005623 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.014053 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | 0.005820 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.021864 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.006999 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.007823 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.007308 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.008559 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.006268 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.007487 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.008549 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.010480 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.006735 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.011494 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.011034 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.022903 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.005621 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.014050 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.005818 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.021858 |
| 2 1 3 1 | 6 20 1 4 | 45 104 | (-) 14443 | -0.006120 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006483 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.011725 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.006521 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.008443 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.015345 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.005311 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.010648 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.013004 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.012760 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.015473 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.009636 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.011692 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.012970 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.016046 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.011579 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.014557 |
| 4 2 1 2 | 5 9 4 1 | 23 121 | (+) 15339 | 0.005325 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.008711 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.009729 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.013493 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.005201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.198309
Printed all double excitations greater than 0.005190
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 142
Number of t2 amplitudes : 20568
Total number of amplitudes in ccsd : 20710
Iter. 1: Coupled cluster RSTAR energy : -107.2814922467521228
Iter. 1: Coupled cluster CC3 energy : -107.2915417416584631
Iter. 2: Coupled cluster CC3 energy : -107.2908187088462171
Iter. 3: Coupled cluster CC3 energy : -107.2909664137185501
Iter. 4: Coupled cluster CC3 energy : -107.2910705672624090
Iter. 5: Coupled cluster CC3 energy : -107.2910914484945692
Iter. 6: Coupled cluster CC3 energy : -107.2910801182311786
Iter. 7: Coupled cluster CC3 energy : -107.2910805905889475
Iter. 8: Coupled cluster CC3 energy : -107.2910820067313864
Iter. 9: Coupled cluster CC3 energy : -107.2910816438540849
Iter. 10: Coupled cluster CC3 energy : -107.2910817861312438
Iter. 11: Coupled cluster CC3 energy : -107.2910818211277615
Iter. 12: Coupled cluster CC3 energy : -107.2910817764489337
Iter. 13: Coupled cluster CC3 energy : -107.2910817769092660
CC3 energy converged to within 0.10D-07 is -107.291081776909
Final 2-norm of the CC vector function: 2.51049599D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2814922468
Total CC3 energy: -107.2910817769
+--------------------------------------------+
! 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: 20710
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= 0.285712
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2240723047 6.0973175753
2 0.2680959665 7.2952623499
3 0.2782454222 7.5714430884
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.067009472159825
@@ 1 2 -107.022985810397785
@@ 1 3 -107.012836354698251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8172 %
Double Excitation Contribution : 10.1828 %
||T1||/||T2|| : 2.9699
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.854277 |
| 1 1 | 2 4 | 86 | | -0.330316 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.089599 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.087034 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067915 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.101423 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.101423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.189544
Printed all double excitations greater than 0.063821
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8236 %
Double Excitation Contribution : 9.1764 %
||T1||/||T2|| : 3.1460
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 | 113 | | -0.568626 |
| 2 2 | 2 1 | 114 | | 0.322094 |
| 3 3 | 1 1 | 128 | | 0.568626 |
| 3 3 | 2 1 | 129 | | -0.322094 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065495 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081167 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065495 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.081167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.190603
Printed all double excitations greater than 0.060585
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5714 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8387 %
Double Excitation Contribution : 11.1613 %
||T1||/||T2|| : 2.8213
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 | 113 | | 0.591355 |
| 2 2 | 2 1 | 114 | | -0.285114 |
| 3 3 | 1 1 | 128 | | 0.591355 |
| 3 3 | 2 1 | 129 | | -0.285114 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.067169 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082459 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.083186 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.073380 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.073380 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.067169 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.082459 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.188509
Printed all double excitations greater than 0.066817
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= 0.278245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224110 6.098346
2 0.268113 7.295724
3 0.278296 7.572829
Converged root to diff. -0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.012785418239574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8590 %
Double Excitation Contribution : 10.1410 %
||T1||/||T2|| : 2.9767
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.854486 |
| 1 1 | 2 4 | 86 | | -0.330372 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.089357 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.086904 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067919 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.101134 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.101134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.189588
Printed all double excitations greater than 0.063690
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8516 %
Double Excitation Contribution : 9.1484 %
||T1||/||T2|| : 3.1513
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 | 113 | | -0.568715 |
| 2 2 | 2 1 | 114 | | 0.322146 |
| 3 3 | 1 1 | 128 | | 0.568715 |
| 3 3 | 2 1 | 129 | | -0.322146 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065318 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.081012 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065318 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.081012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060493
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8875 %
Double Excitation Contribution : 11.1125 %
||T1||/||T2|| : 2.8282
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 | 113 | | 0.591519 |
| 2 2 | 2 1 | 114 | | -0.285177 |
| 3 3 | 1 1 | 128 | | 0.591519 |
| 3 3 | 2 1 | 129 | | -0.285177 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | 0.066958 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | -0.082278 |
| 3 2 3 2 | 1 1 1 1 | 128 113 | 8241 | -0.082825 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | 8498 | -0.073171 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | 8243 | -0.073171 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.066958 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.082278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.188560
Printed all double excitations greater than 0.066671
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= 0.268113
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224163 6.099795
2 0.268139 7.296432
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.022942842367030
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9142 %
Double Excitation Contribution : 10.0858 %
||T1||/||T2|| : 2.9858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.854762 |
| 1 1 | 2 4 | 86 | | -0.330469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.089035 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.086734 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067926 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.100747 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.100747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.189646
Printed all double excitations greater than 0.063516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8890 %
Double Excitation Contribution : 9.1110 %
||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 | |
+=============================================================================+
| 2 2 | 1 1 | 113 | | -0.568839 |
| 2 2 | 2 1 | 114 | | 0.322204 |
| 3 3 | 1 1 | 128 | | 0.568839 |
| 3 3 | 2 1 | 129 | | -0.322204 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 114 113 | 6554 | -0.065082 |
| 2 2 2 2 | 3 1 1 1 | 115 113 | 6668 | 0.080810 |
| 3 3 3 3 | 2 1 1 1 | 129 128 | 8384 | 0.065082 |
| 3 3 3 3 | 3 1 1 1 | 130 128 | 8513 | -0.080810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9361
Printed all single excitations greater than 0.190671
Printed all double excitations greater than 0.060369
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224163
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224389 6.105948
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224389 6.105940
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.066692600572637
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1413 %
Double Excitation Contribution : 9.8587 %
||T1||/||T2|| : 3.0238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.855653 |
| 1 1 | 2 4 | 86 | | -0.331275 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | -0.087705 |
| 1 1 1 1 | 8 1 4 4 | 92 85 | 4271 | -0.086010 |
| 1 1 1 1 | 14 1 4 4 | 98 85 | 4838 | 0.067938 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | 6640 | -0.099113 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | 8470 | -0.099113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.189885
Printed all double excitations greater than 0.062797
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 41278
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= 0.268295
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2214425930 6.0257594783
2 0.2626853508 7.1480320068
3 0.2665016582 7.2518790147
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.069639183918554
@@ 1 2 -107.028396426115492
@@ 1 3 -107.024580118680035
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1950 %
Double Excitation Contribution (+/-): 1.3629 % / 2.4421 %
||T1||/||T2|| : 5.0281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.868759 |
| 1 1 | 2 4 | 86 | | -0.351937 |
| 1 1 | 4 4 | 88 | | 0.217463 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041772 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046931 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051036 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046931 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196158
Printed all double excitations greater than 0.039013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8896 %
Double Excitation Contribution (+/-): 1.3637 % / 1.7466 %
||T1||/||T2|| : 5.5813
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 | 113 | | 0.568542 |
| 2 2 | 2 1 | 114 | | -0.339987 |
| 3 3 | 1 1 | 128 | | 0.568542 |
| 3 3 | 2 1 | 129 | | -0.339987 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7424 %
Double Excitation Contribution (+/-): 0.8469 % / 2.4107 %
||T1||/||T2|| : 5.4495
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 | 113 | | 0.580814 |
| 2 2 | 2 1 | 114 | | -0.335404 |
| 3 3 | 1 1 | 128 | | -0.580814 |
| 3 3 | 2 1 | 129 | | 0.335404 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038836 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.036778 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.036778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036098
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= 0.266502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221452 6.026017
2 0.262667 7.147532
3 0.266483 7.251374
Converged root to diff. 0.000019 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -107.024598695185588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0260 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1992 %
Double Excitation Contribution (+/-): 1.3612 % / 2.4396 %
||T1||/||T2|| : 5.0309
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.868785 |
| 1 1 | 2 4 | 86 | | -0.351925 |
| 1 1 | 4 4 | 88 | | 0.217481 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041753 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046898 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.051002 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046898 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.051002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.196162
Printed all double excitations greater than 0.038991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8897 %
Double Excitation Contribution (+/-): 1.3637 % / 1.7466 %
||T1||/||T2|| : 5.5813
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 | 113 | | 0.568541 |
| 2 2 | 2 1 | 114 | | -0.339986 |
| 3 3 | 1 1 | 128 | | 0.568541 |
| 3 3 | 2 1 | 129 | | -0.339986 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.196865
Printed all double excitations greater than 0.035272
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.2514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7424 %
Double Excitation Contribution (+/-): 0.8469 % / 2.4107 %
||T1||/||T2|| : 5.4495
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 | 113 | | 0.580814 |
| 2 2 | 2 1 | 114 | | -0.335404 |
| 3 3 | 1 1 | 128 | | -0.580814 |
| 3 3 | 2 1 | 129 | | 0.335404 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (-) 8241 | -0.038836 |
| 3 2 3 2 | 3 1 1 1 | 130 113 | (-) 8498 | -0.036778 |
| 3 2 3 2 | 1 3 1 1 | 128 115 | (-) 8243 | -0.036778 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.036098
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= 0.262667
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221474 6.026620
2 0.262701 7.148447
Converged root to diff. -0.000034 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -107.028381188963422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2084 %
Double Excitation Contribution (+/-): 1.3572 % / 2.4344 %
||T1||/||T2|| : 5.0373
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.868832 |
| 1 1 | 2 4 | 86 | | -0.351926 |
| 1 1 | 4 4 | 88 | | 0.217488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041718 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.046822 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.050927 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.046822 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.050927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.196172
Printed all double excitations greater than 0.038944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.1484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8978 %
Double Excitation Contribution (+/-): 1.3594 % / 1.7428 %
||T1||/||T2|| : 5.5888
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 | 113 | | 0.568583 |
| 2 2 | 2 1 | 114 | | -0.339981 |
| 3 3 | 1 1 | 128 | | 0.568583 |
| 3 3 | 2 1 | 129 | | -0.339981 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 128 113 | (+) 8241 | -0.036074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.196873
Printed all double excitations greater than 0.035226
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221474
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221616 6.030485
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.221616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221618 6.030528
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.069463925965920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3025 %
Double Excitation Contribution (+/-): 1.3136 % / 2.3839 %
||T1||/||T2|| : 5.1035
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 85 | | 0.869035 |
| 1 1 | 2 4 | 86 | | -0.352347 |
| 1 1 | 4 4 | 88 | | 0.217983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 4 4 | 92 85 | (-) 4271 | -0.041373 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (+) 6640 | -0.045991 |
| 2 1 2 1 | 3 1 1 4 | 115 85 | (-) 6640 | -0.050148 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (+) 8470 | -0.045991 |
| 3 1 3 1 | 3 1 1 4 | 130 85 | (-) 8470 | -0.050148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.196268
Printed all double excitations greater than 0.038458
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.294141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2074201470 5.6441893126
2 0.2849591354 7.7541325181
3 0.2919126988 7.9433486038
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.083661629921266
@@ 2 2 -107.006122641486940
@@ 2 3 -106.999169078071688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6585 %
Double Excitation Contribution : 10.3415 %
||T1||/||T2|| : 2.9444
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 | 61 | | 0.850656 |
| 1 2 | 2 1 | 62 | | -0.334244 |
| 1 2 | 4 1 | 64 | | 0.196923 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.075669 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.074490 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064823 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.101634 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.065189 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069707 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.113663 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189376
Printed all double excitations greater than 0.064316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5641 %
Double Excitation Contribution : 9.4359 %
||T1||/||T2|| : 3.0980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.795128 |
| 2 1 | 2 4 | 47 | | -0.468245 |
| 2 1 | 3 4 | 48 | | 0.199193 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062515 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092297 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090902 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.072892 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.074911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190330
Printed all double excitations greater than 0.061436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5917 %
Double Excitation Contribution : 9.4083 %
||T1||/||T2|| : 3.1031
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 | 61 | | 0.275953 |
| 1 2 | 2 1 | 62 | | 0.709972 |
| 1 2 | 3 1 | 63 | | -0.483947 |
| 1 2 | 4 1 | 64 | | -0.190435 |
| 1 2 | 6 1 | 66 | | 0.194212 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.092257 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063553 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079233 |
| 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.062209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190359
Printed all double excitations greater than 0.061346
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= 0.291913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207434 5.644559
2 0.284968 7.754370
3 0.291921 7.943561
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.999161259843177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6702 %
Double Excitation Contribution : 10.3298 %
||T1||/||T2|| : 2.9463
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 | 61 | | 0.850706 |
| 1 2 | 2 1 | 62 | | -0.334290 |
| 1 2 | 4 1 | 64 | | 0.196929 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.075604 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.074450 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064758 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.101559 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.065118 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069645 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.113590 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189389
Printed all double excitations greater than 0.064280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5734 %
Double Excitation Contribution : 9.4266 %
||T1||/||T2|| : 3.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.795173 |
| 2 1 | 2 4 | 47 | | -0.468267 |
| 2 1 | 3 4 | 48 | | 0.199188 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062508 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092236 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090841 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.072841 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.074879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190340
Printed all double excitations greater than 0.061406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6012 %
Double Excitation Contribution : 9.3988 %
||T1||/||T2|| : 3.1048
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 | 61 | | 0.276010 |
| 1 2 | 2 1 | 62 | | 0.710006 |
| 1 2 | 3 1 | 63 | | -0.483964 |
| 1 2 | 4 1 | 64 | | -0.190439 |
| 1 2 | 6 1 | 66 | | 0.194205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | 8777 | -0.092200 |
| 2 1 1 1 | 11 10 3 4 | 41 94 | 8783 | 0.063545 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | 8792 | -0.079179 |
| 1 1 2 1 | 23 11 1 4 | 83 95 | 8919 | 0.062173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.190369
Printed all double excitations greater than 0.061315
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= 0.284968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207461 5.645291
2 0.284985 7.754846
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.006096422152524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7072 %
Double Excitation Contribution : 10.2928 %
||T1||/||T2|| : 2.9522
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 | 61 | | 0.850888 |
| 1 2 | 2 1 | 62 | | -0.334351 |
| 1 2 | 4 1 | 64 | | 0.196959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.075376 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.074324 |
| 2 1 1 1 | 1 9 1 4 | 1 93 | 8649 | 0.064520 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.101284 |
| 1 1 2 1 | 19 8 1 4 | 79 92 | 8633 | -0.064909 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.069455 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.113353 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189428
Printed all double excitations greater than 0.064165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6026 %
Double Excitation Contribution : 9.3974 %
||T1||/||T2|| : 3.1050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.795307 |
| 2 1 | 2 4 | 47 | | -0.468336 |
| 2 1 | 3 4 | 48 | | 0.199218 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062514 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.092023 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.090621 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | -0.072684 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | 6482 | -0.074788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190371
Printed all double excitations greater than 0.061310
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207790 5.654249
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207789 5.654233
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.083292517662997
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0844 %
Double Excitation Contribution : 9.9156 %
||T1||/||T2|| : 3.0142
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 | 61 | | 0.852553 |
| 1 2 | 2 1 | 62 | | -0.335353 |
| 1 2 | 4 1 | 64 | | 0.197612 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 4 4 | 54 92 | 8608 | -0.073081 |
| 2 1 1 1 | 13 8 4 4 | 58 92 | 8612 | -0.072993 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | 8650 | -0.098488 |
| 1 1 2 1 | 20 8 1 4 | 80 92 | 8634 | 0.067474 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | 8635 | -0.110921 |
| 1 1 2 1 | 27 8 1 4 | 87 92 | 8641 | 0.072747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.189826
Printed all double excitations greater than 0.062978
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.289900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2061504688 5.6096396121
2 0.2834487953 7.7130340719
3 0.2883454006 7.8462774818
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.084931308090773
@@ 2 2 -107.007632981642416
@@ 2 3 -107.002736376276204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1862 %
Double Excitation Contribution (+/-): 1.1411 % / 2.6727 %
||T1||/||T2|| : 5.0220
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 | 61 | | 0.871143 |
| 1 2 | 2 1 | 62 | | -0.358534 |
| 1 2 | 4 1 | 64 | | 0.217363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.047582 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051939 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.057355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6012 %
Double Excitation Contribution (+/-): 1.0115 % / 2.3873 %
||T1||/||T2|| : 5.3313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.803277 |
| 2 1 | 2 4 | 47 | | -0.485837 |
| 2 1 | 3 4 | 48 | | 0.215965 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037581 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045606 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041898 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045777 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.037522 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5831 %
Double Excitation Contribution (+/-): 1.0254 % / 2.3915 %
||T1||/||T2|| : 5.3166
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 | 61 | | 0.301983 |
| 1 2 | 2 1 | 62 | | 0.701181 |
| 1 2 | 3 1 | 63 | | -0.493290 |
| 1 2 | 4 1 | 64 | | -0.207949 |
| 1 2 | 6 1 | 66 | | 0.224688 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042948 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036970
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= 0.288345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206162 5.609950
2 0.283453 7.713144
3 0.288329 7.845840
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.002752456283218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1898 %
Double Excitation Contribution (+/-): 1.1399 % / 2.6703 %
||T1||/||T2|| : 5.0245
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 | 61 | | 0.871144 |
| 1 2 | 2 1 | 62 | | -0.358580 |
| 1 2 | 4 1 | 64 | | 0.217364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.047553 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051908 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.057328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6038 %
Double Excitation Contribution (+/-): 1.0106 % / 2.3856 %
||T1||/||T2|| : 5.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.803286 |
| 2 1 | 2 4 | 47 | | -0.485832 |
| 2 1 | 3 4 | 48 | | 0.215959 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037560 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045584 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041875 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045754 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.037508 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5832 %
Double Excitation Contribution (+/-): 1.0253 % / 2.3915 %
||T1||/||T2|| : 5.3167
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 | 61 | | 0.302009 |
| 1 2 | 2 1 | 62 | | 0.701109 |
| 1 2 | 3 1 | 63 | | -0.493267 |
| 1 2 | 4 1 | 64 | | -0.207914 |
| 1 2 | 6 1 | 66 | | 0.224668 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 10 3 4 | 35 94 | (-) 8777 | 0.042946 |
| 2 1 1 1 | 5 10 4 4 | 50 94 | (-) 8792 | 0.039251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036969
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= 0.283453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206190 5.610713
2 0.283474 7.713712
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -107.007608076659736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2010 %
Double Excitation Contribution (+/-): 1.1361 % / 2.6629 %
||T1||/||T2|| : 5.0321
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 | 61 | | 0.871209 |
| 1 2 | 2 1 | 62 | | -0.358585 |
| 1 2 | 4 1 | 64 | | 0.217353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.047456 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.051813 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.057234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6126 %
Double Excitation Contribution (+/-): 1.0075 % / 2.3799 %
||T1||/||T2|| : 5.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.803341 |
| 2 1 | 2 4 | 47 | | -0.485837 |
| 2 1 | 3 4 | 48 | | 0.215941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 14 2 3 | 19 70 | (+) 6505 | -0.037487 |
| 2 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045509 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.041797 |
| 2 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045678 |
| 4 1 3 1 | 2 13 1 3 | 90 69 | (-) 6482 | 0.037470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036810
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206457 5.617968
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206460 5.618049
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.084622255761431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3660 %
Double Excitation Contribution (+/-): 1.0777 % / 2.5563 %
||T1||/||T2|| : 5.1496
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 | 61 | | 0.871662 |
| 1 2 | 2 1 | 62 | | -0.359338 |
| 1 2 | 4 1 | 64 | | 0.218026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 9 1 4 | 2 93 | (+) 8650 | -0.045874 |
| 2 1 1 1 | 2 9 1 4 | 2 93 | (-) 8650 | 0.050340 |
| 1 1 2 1 | 21 8 1 4 | 81 92 | (-) 8635 | 0.055917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038126
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 18518
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= 0.294141
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2074201470 5.6441893126
2 0.2849591354 7.7541325181
3 0.2919126988 7.9433486038
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.083661629921252
@@ 3 2 -107.006122641486940
@@ 3 3 -106.999169078071688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6585 %
Double Excitation Contribution : 10.3415 %
||T1||/||T2|| : 2.9444
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 | 67 | | 0.850656 |
| 1 3 | 2 1 | 68 | | -0.334244 |
| 1 3 | 4 1 | 70 | | 0.196923 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.075669 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.065189 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069707 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.113663 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072809 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.074490 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064823 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.101634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.189376
Printed all double excitations greater than 0.064316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5641 %
Double Excitation Contribution : 9.4359 %
||T1||/||T2|| : 3.0980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.795128 |
| 3 1 | 2 4 | 47 | | -0.468245 |
| 3 1 | 3 4 | 48 | | 0.199193 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062515 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090902 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092297 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.072892 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.074911 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190330
Printed all double excitations greater than 0.061436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5917 %
Double Excitation Contribution : 9.4083 %
||T1||/||T2|| : 3.1031
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 | 67 | | 0.275953 |
| 1 3 | 2 1 | 68 | | 0.709972 |
| 1 3 | 3 1 | 69 | | -0.483947 |
| 1 3 | 4 1 | 70 | | -0.190435 |
| 1 3 | 6 1 | 72 | | 0.194212 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079233 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.092257 |
| 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.062209 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190359
Printed all double excitations greater than 0.061346
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= 0.291913
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207434 5.644559
2 0.284968 7.754370
3 0.291921 7.943561
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.999161259843163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.6702 %
Double Excitation Contribution : 10.3298 %
||T1||/||T2|| : 2.9463
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 | 67 | | 0.850706 |
| 1 3 | 2 1 | 68 | | -0.334290 |
| 1 3 | 4 1 | 70 | | 0.196929 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.075604 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.065118 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069645 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.113590 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072795 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.074450 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064758 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.101559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189389
Printed all double excitations greater than 0.064280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5734 %
Double Excitation Contribution : 9.4266 %
||T1||/||T2|| : 3.0997
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.795173 |
| 3 1 | 2 4 | 47 | | -0.468267 |
| 3 1 | 3 4 | 48 | | 0.199188 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062508 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090841 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092236 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.072841 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.074879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.190340
Printed all double excitations greater than 0.061406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6012 %
Double Excitation Contribution : 9.3988 %
||T1||/||T2|| : 3.1048
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 | 67 | | 0.276010 |
| 1 3 | 2 1 | 68 | | 0.710006 |
| 1 3 | 3 1 | 69 | | -0.483964 |
| 1 3 | 4 1 | 70 | | -0.190439 |
| 1 3 | 6 1 | 72 | | 0.194205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | 9629 | -0.079179 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | 9644 | -0.092200 |
| 3 1 1 1 | 10 21 1 4 | 10 105 | 9786 | 0.062173 |
| 4 1 2 1 | 2 19 1 4 | 62 103 | 9650 | 0.063545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.190369
Printed all double excitations greater than 0.061315
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= 0.284968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207461 5.645291
2 0.284985 7.754846
Converged root to diff. -0.000017 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.006096422152524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7072 %
Double Excitation Contribution : 10.2928 %
||T1||/||T2|| : 2.9522
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 | 67 | | 0.850888 |
| 1 3 | 2 1 | 68 | | -0.334351 |
| 1 3 | 4 1 | 70 | | 0.196959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.075376 |
| 3 1 1 1 | 6 18 1 4 | 6 102 | 9500 | -0.064909 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.069455 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.113353 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072802 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.074324 |
| 1 1 3 1 | 20 17 1 4 | 86 101 | 9486 | 0.064520 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.101284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.189428
Printed all double excitations greater than 0.064165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6026 %
Double Excitation Contribution : 9.3974 %
||T1||/||T2|| : 3.1050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.795307 |
| 3 1 | 2 4 | 47 | | -0.468336 |
| 3 1 | 3 4 | 48 | | 0.199218 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 14 1 3 | 2 70 | 6488 | 0.062514 |
| 3 1 1 1 | 4 14 2 3 | 19 70 | 6505 | -0.090621 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | 6520 | -0.092023 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | -0.072684 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | 6482 | -0.074788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.190371
Printed all double excitations greater than 0.061310
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207461
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207790 5.654249
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.207790
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.207789 5.654233
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.083292517662983
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0844 %
Double Excitation Contribution : 9.9156 %
||T1||/||T2|| : 3.0142
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 | 67 | | 0.852553 |
| 1 3 | 2 1 | 68 | | -0.335353 |
| 1 3 | 4 1 | 70 | | 0.197612 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 17 4 4 | 60 101 | 9460 | -0.073081 |
| 3 1 1 1 | 7 18 1 4 | 7 102 | 9501 | 0.067474 |
| 3 1 1 1 | 8 18 1 4 | 8 102 | 9502 | -0.110921 |
| 3 1 1 1 | 14 18 1 4 | 14 102 | 9508 | 0.072747 |
| 4 1 2 1 | 4 17 1 4 | 64 101 | 9464 | -0.072993 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | 9487 | -0.098488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.189826
Printed all double excitations greater than 0.062978
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 36942
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= 0.289900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2061504688 5.6096396121
2 0.2834487953 7.7130340719
3 0.2883454006 7.8462774818
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.084931308090759
@@ 3 2 -107.007632981642416
@@ 3 3 -107.002736376276189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1862 %
Double Excitation Contribution (+/-): 1.1411 % / 2.6727 %
||T1||/||T2|| : 5.0220
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 | 67 | | 0.871143 |
| 1 3 | 2 1 | 68 | | -0.358534 |
| 1 3 | 4 1 | 70 | | 0.217363 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.057355 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051939 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.047582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196149
Printed all double excitations greater than 0.039058
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6012 %
Double Excitation Contribution (+/-): 1.0115 % / 2.3873 %
||T1||/||T2|| : 5.3313
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.803277 |
| 3 1 | 2 4 | 47 | | -0.485837 |
| 3 1 | 3 4 | 48 | | 0.215965 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045777 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037581 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045606 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.037522 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036872
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5831 %
Double Excitation Contribution (+/-): 1.0254 % / 2.3915 %
||T1||/||T2|| : 5.3166
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 | 67 | | 0.301983 |
| 1 3 | 2 1 | 68 | | 0.701181 |
| 1 3 | 3 1 | 69 | | -0.493290 |
| 1 3 | 4 1 | 70 | | -0.207949 |
| 1 3 | 6 1 | 72 | | 0.224688 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039252 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036970
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= 0.288345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206162 5.609950
2 0.283453 7.713144
3 0.288329 7.845840
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.002752456283204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1898 %
Double Excitation Contribution (+/-): 1.1399 % / 2.6703 %
||T1||/||T2|| : 5.0245
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 | 67 | | 0.871144 |
| 1 3 | 2 1 | 68 | | -0.358580 |
| 1 3 | 4 1 | 70 | | 0.217364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.057328 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051908 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.047553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196153
Printed all double excitations greater than 0.039040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6038 %
Double Excitation Contribution (+/-): 1.0106 % / 2.3856 %
||T1||/||T2|| : 5.3334
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.803286 |
| 3 1 | 2 4 | 47 | | -0.485832 |
| 3 1 | 3 4 | 48 | | 0.215959 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045754 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037560 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045584 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.037508 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196574
Printed all double excitations greater than 0.036857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5832 %
Double Excitation Contribution (+/-): 1.0253 % / 2.3915 %
||T1||/||T2|| : 5.3167
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 | 67 | | 0.302009 |
| 1 3 | 2 1 | 68 | | 0.701109 |
| 1 3 | 3 1 | 69 | | -0.493267 |
| 1 3 | 4 1 | 70 | | -0.207914 |
| 1 3 | 6 1 | 72 | | 0.224668 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 19 3 4 | 41 103 | (-) 9629 | 0.039251 |
| 3 1 1 1 | 11 19 4 4 | 56 103 | (-) 9644 | 0.042946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.196553
Printed all double excitations greater than 0.036969
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= 0.283453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206190 5.610713
2 0.283474 7.713712
Converged root to diff. -0.000021 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -107.007608076659722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6107 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2010 %
Double Excitation Contribution (+/-): 1.1361 % / 2.6629 %
||T1||/||T2|| : 5.0321
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 | 67 | | 0.871209 |
| 1 3 | 2 1 | 68 | | -0.358585 |
| 1 3 | 4 1 | 70 | | 0.217353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.057234 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.051813 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.047456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196164
Printed all double excitations greater than 0.038982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6126 %
Double Excitation Contribution (+/-): 1.0075 % / 2.3799 %
||T1||/||T2|| : 5.3405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.803341 |
| 3 1 | 2 4 | 47 | | -0.485837 |
| 3 1 | 3 4 | 48 | | 0.215941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 14 2 3 | 19 70 | (-) 6505 | 0.045678 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (+) 6520 | -0.037487 |
| 3 1 1 1 | 4 14 3 3 | 34 70 | (-) 6520 | 0.045509 |
| 1 1 3 1 | 24 13 1 3 | 90 69 | (-) 6482 | 0.037470 |
| 3 2 2 1 | 12 13 1 3 | 36 43 | (+) 15652 | 0.041797 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196583
Printed all double excitations greater than 0.036810
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206190
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206457 5.617968
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.206457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.206460 5.618049
Converged root to diff. -0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.084622255761431
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3660 %
Double Excitation Contribution (+/-): 1.0777 % / 2.5563 %
||T1||/||T2|| : 5.1496
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 | 67 | | 0.871662 |
| 1 3 | 2 1 | 68 | | -0.359338 |
| 1 3 | 4 1 | 70 | | 0.218026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 18 1 4 | 8 102 | (-) 9502 | 0.055917 |
| 1 1 3 1 | 21 17 1 4 | 87 101 | (-) 9487 | 0.050340 |
| 3 1 2 2 | 3 13 1 1 | 27 73 | (+) 17263 | 0.045874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038126
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 16558
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= 0.353410
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2678961331 7.2898246053
2 0.2692277752 7.3260604306
3 0.3499967140 9.5238950578
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.023185643841217
@@ 4 2 -107.021854001723483
@@ 4 3 -106.941085062875359
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2898 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0707 %
Double Excitation Contribution : 9.9293 %
||T1||/||T2|| : 3.0118
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 | 40 | | 0.566176 |
| 2 3 | 2 1 | 41 | | -0.320946 |
| 3 2 | 1 1 | 25 | | 0.566176 |
| 3 2 | 2 1 | 26 | | -0.320946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074242 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.067215 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067215 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.074242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.189811
Printed all double excitations greater than 0.063022
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3261 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2406 %
Double Excitation Contribution : 9.7594 %
||T1||/||T2|| : 3.0408
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 | 40 | | 0.568452 |
| 2 3 | 2 1 | 41 | | -0.319330 |
| 3 2 | 1 1 | 25 | | -0.568450 |
| 3 2 | 2 1 | 26 | | 0.319328 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073937 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.067478 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067479 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.189990
Printed all double excitations greater than 0.062480
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5239 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1367 %
Double Excitation Contribution : 9.8633 %
||T1||/||T2|| : 3.0230
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 | 40 | | 0.346576 |
| 2 3 | 2 1 | 41 | | 0.553462 |
| 3 2 | 1 1 | 25 | | 0.346500 |
| 3 2 | 2 1 | 26 | | 0.553338 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.063900 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.063914 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.071098 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.071083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.189881
Printed all double excitations greater than 0.062812
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= 0.349997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267907 7.290120
2 0.269239 7.326360
3 0.350008 9.524197
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.941073949591043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0864 %
Double Excitation Contribution : 9.9136 %
||T1||/||T2|| : 3.0145
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 | 40 | | 0.566231 |
| 2 3 | 2 1 | 41 | | -0.320969 |
| 3 2 | 1 1 | 25 | | 0.566231 |
| 3 2 | 2 1 | 26 | | -0.320969 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.074171 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.067136 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067136 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.074171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9313
Printed all single excitations greater than 0.189828
Printed all double excitations greater than 0.062972
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2570 %
Double Excitation Contribution : 9.7430 %
||T1||/||T2|| : 3.0436
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 | 40 | | 0.568479 |
| 2 3 | 2 1 | 41 | | -0.319397 |
| 3 2 | 1 1 | 25 | | -0.568479 |
| 3 2 | 2 1 | 26 | | 0.319397 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.073861 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.067392 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.067392 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.073861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.190007
Printed all double excitations greater than 0.062428
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1535 %
Double Excitation Contribution : 9.8465 %
||T1||/||T2|| : 3.0259
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 | 40 | | 0.346610 |
| 2 3 | 2 1 | 41 | | 0.553515 |
| 3 2 | 1 1 | 25 | | 0.346534 |
| 3 2 | 2 1 | 26 | | 0.553391 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 13 2 3 | 8 69 | 12516 | -0.063829 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | 14631 | -0.063843 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | 14646 | -0.071034 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | 12501 | -0.071018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.189898
Printed all double excitations greater than 0.062758
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= 0.269239
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268138 7.296417
2 0.269457 7.332310
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= 0.269457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268138 7.296408
2 0.269457 7.332302
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.021624613911086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4305 %
Double Excitation Contribution : 9.5695 %
||T1||/||T2|| : 3.0741
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 | 40 | | 0.567389 |
| 2 3 | 2 1 | 41 | | -0.321392 |
| 3 2 | 1 1 | 25 | | 0.567389 |
| 3 2 | 2 1 | 26 | | -0.321392 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072611 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065394 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065394 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.190190
Printed all double excitations greater than 0.061869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6111 %
Double Excitation Contribution : 9.3889 %
||T1||/||T2|| : 3.1066
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 | 40 | | 0.569576 |
| 2 3 | 2 1 | 41 | | -0.319947 |
| 3 2 | 1 1 | 25 | | -0.569576 |
| 3 2 | 2 1 | 26 | | 0.319947 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | 0.072250 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | 0.065610 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065610 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.190380
Printed all double excitations greater than 0.061283
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268142 7.296518
Converged root to diff. -0.000004 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.022939677420965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4348 %
Double Excitation Contribution : 9.5652 %
||T1||/||T2|| : 3.0748
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 | 40 | | 0.567404 |
| 2 3 | 2 1 | 41 | | -0.321400 |
| 3 2 | 1 1 | 25 | | 0.567404 |
| 3 2 | 2 1 | 26 | | -0.321400 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | 12359 | -0.072586 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | 12374 | -0.065372 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | 14489 | -0.065372 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | 14504 | -0.072586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9325
Printed all single excitations greater than 0.190194
Printed all double excitations greater than 0.061855
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 33062
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= 0.352788
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2663229171 7.2470152218
2 0.2690859753 7.3222018601
3 0.3496256447 9.5137977463
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.024758859784555
@@ 4 2 -107.021995801584353
@@ 4 3 -106.941456132256562
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5953 %
Double Excitation Contribution (+/-): 0.8890 % / 2.5157 %
||T1||/||T2|| : 5.3265
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 | 40 | | 0.580438 |
| 2 3 | 2 1 | 41 | | -0.335213 |
| 3 2 | 1 1 | 25 | | 0.580439 |
| 3 2 | 2 1 | 26 | | -0.335213 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037633 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196566
Printed all double excitations greater than 0.036904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3222 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4850 %
Double Excitation Contribution (+/-): 0.9231 % / 2.5919 %
||T1||/||T2|| : 5.2392
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 | 40 | | 0.587661 |
| 2 3 | 2 1 | 41 | | -0.329915 |
| 3 2 | 1 1 | 25 | | -0.587662 |
| 3 2 | 2 1 | 26 | | 0.329916 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.038547 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196454
Printed all double excitations greater than 0.037497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2433 %
Double Excitation Contribution (+/-): 1.1543 % / 2.6023 %
||T1||/||T2|| : 5.0616
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 | 40 | | 0.365015 |
| 2 3 | 2 1 | 41 | | 0.566082 |
| 3 2 | 1 1 | 25 | | 0.364931 |
| 3 2 | 2 1 | 26 | | 0.565945 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007869 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007929 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007931 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007871 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013966 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014904 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024846 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010944 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016709 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010191 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011318 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.012012 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.021593 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.023793 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.020873 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.023565 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019886 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019282 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.027700 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032247 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008619 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012027 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014541 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015576 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018887 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008188 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.008351 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008183 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.015067 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015597 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012614 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013877 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.009006 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010264 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009689 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011753 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010947 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016713 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008417 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031391 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019891 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019287 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032255 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008621 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014544 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018892 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.008349 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008181 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013219 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031384 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014377 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022688 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022619 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008492 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008713 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011225 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013376 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013482 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.015638 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.014719 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.017972 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013222 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014381 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022624 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010193 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020608 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021150 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036071 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009567 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017626 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024151 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.015064 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015594 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012611 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013874 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.009004 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010262 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009687 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011751 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008415 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020603 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021144 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036062 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009564 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017622 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024145 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008715 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013379 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013970 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014907 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024852 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011320 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.012015 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.021598 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.023799 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.020878 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.023571 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013485 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.015641 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.014722 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.017977 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022694 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.027707 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012030 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008494 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011227 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015580 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196207
Printed all double excitations greater than 0.007753
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= 0.349626
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266338 7.247427
2 0.269105 7.322725
3 0.349647 9.514369
Converged root to diff. -0.000021 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.941435128923857
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6010 %
Double Excitation Contribution (+/-): 0.8873 % / 2.5117 %
||T1||/||T2|| : 5.3311
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 | 40 | | 0.580452 |
| 2 3 | 2 1 | 41 | | -0.335239 |
| 3 2 | 1 1 | 25 | | 0.580452 |
| 3 2 | 2 1 | 26 | | -0.335239 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.037597 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.196572
Printed all double excitations greater than 0.036873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4911 %
Double Excitation Contribution (+/-): 0.9214 % / 2.5876 %
||T1||/||T2|| : 5.2439
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 | 40 | | 0.587663 |
| 2 3 | 2 1 | 41 | | -0.329957 |
| 3 2 | 1 1 | 25 | | -0.587664 |
| 3 2 | 2 1 | 26 | | 0.329958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.038512 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.038512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.196460
Printed all double excitations greater than 0.037464
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2503 %
Double Excitation Contribution (+/-): 1.1519 % / 2.5979 %
||T1||/||T2|| : 5.0664
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 | 40 | | 0.365051 |
| 2 3 | 2 1 | 41 | | 0.566093 |
| 3 2 | 1 1 | 25 | | 0.364966 |
| 3 2 | 2 1 | 26 | | 0.565956 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 3 | 77 32 | (-) 2991 | 0.007868 |
| 1 2 3 1 | 26 2 1 3 | 92 32 | (-) 3006 | -0.007928 |
| 3 1 1 2 | 2 4 3 1 | 32 64 | (-) 5954 | 0.007930 |
| 3 1 1 2 | 2 23 3 1 | 32 83 | (-) 7740 | 0.007870 |
| 4 1 1 1 | 5 10 2 3 | 11 66 | (-) 12357 | 0.013940 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.014880 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.024820 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.010939 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.016706 |
| 4 1 1 1 | 1 12 1 3 | 1 68 | (-) 12455 | -0.010190 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011297 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.011992 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (+) 12474 | -0.021563 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.023765 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (+) 12478 | -0.020854 |
| 4 1 1 1 | 6 12 4 3 | 24 68 | (-) 12478 | 0.023547 |
| 4 1 1 1 | 6 13 1 3 | 6 69 | (-) 12514 | 0.019856 |
| 4 1 1 1 | 1 13 2 3 | 7 69 | (-) 12515 | -0.019255 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (+) 12516 | -0.027666 |
| 4 1 1 1 | 2 13 2 3 | 8 69 | (-) 12516 | 0.032213 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.008610 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (+) 12520 | -0.012021 |
| 4 1 1 1 | 6 13 2 3 | 12 69 | (-) 12520 | 0.014535 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (+) 12522 | 0.015573 |
| 4 1 1 1 | 2 13 3 3 | 14 69 | (-) 12522 | -0.018884 |
| 4 1 1 1 | 1 18 2 3 | 7 74 | (-) 12785 | -0.008180 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | -0.008335 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | 0.008165 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.015044 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.015573 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (+) 14466 | -0.012601 |
| 4 1 1 1 | 2 21 3 4 | 14 105 | (-) 14466 | 0.013864 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (+) 14468 | 0.008999 |
| 4 1 1 1 | 4 21 3 4 | 16 105 | (-) 14468 | -0.010258 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | 0.009687 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | -0.011750 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.010941 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.016710 |
| 4 1 1 1 | 6 23 3 4 | 18 107 | (-) 14578 | 0.008414 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | -0.031339 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (-) 14629 | 0.019860 |
| 4 1 1 1 | 4 24 3 4 | 16 108 | (-) 14630 | -0.019259 |
| 4 1 1 1 | 5 24 3 4 | 17 108 | (-) 14631 | 0.032220 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.008613 |
| 4 1 1 1 | 3 24 4 4 | 21 108 | (-) 14635 | 0.014538 |
| 4 1 1 1 | 5 24 4 4 | 23 108 | (-) 14637 | -0.018888 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.008333 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.008163 |
| 3 1 2 1 | 2 10 1 3 | 26 66 | (-) 12372 | 0.013191 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.031331 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.014355 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (+) 12374 | -0.022660 |
| 3 1 2 1 | 4 10 1 3 | 28 66 | (-) 12374 | 0.022591 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.008484 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.008710 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (+) 12380 | 0.011222 |
| 3 1 2 1 | 10 10 1 3 | 34 66 | (-) 12380 | -0.013374 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (+) 12480 | 0.013474 |
| 3 1 2 1 | 2 12 1 3 | 26 68 | (-) 12480 | -0.015629 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (+) 12484 | 0.014715 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.017968 |
| 3 1 2 1 | 11 21 1 4 | 35 105 | (-) 14487 | 0.013194 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | -0.014358 |
| 3 1 2 1 | 13 21 1 4 | 37 105 | (-) 14489 | 0.022597 |
| 3 1 2 1 | 1 23 1 4 | 25 107 | (-) 14585 | -0.010192 |
| 3 1 2 1 | 6 24 1 4 | 30 108 | (-) 14644 | 0.020577 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.021121 |
| 3 1 2 1 | 8 24 1 4 | 32 108 | (-) 14646 | 0.036040 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009558 |
| 3 1 2 1 | 12 24 1 4 | 36 108 | (-) 14650 | 0.017620 |
| 3 1 2 1 | 14 24 1 4 | 38 108 | (-) 14652 | -0.024148 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.015040 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.015570 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (+) 12336 | -0.012598 |
| 2 1 3 1 | 5 9 1 3 | 44 65 | (-) 12336 | 0.013860 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (+) 12338 | 0.008997 |
| 2 1 3 1 | 7 9 1 3 | 46 65 | (-) 12338 | -0.010256 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.009684 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.011748 |
| 2 1 3 1 | 9 11 1 3 | 48 67 | (-) 12448 | 0.008412 |
| 2 1 3 1 | 6 12 1 3 | 45 68 | (-) 12499 | 0.020572 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.021115 |
| 2 1 3 1 | 8 12 1 3 | 47 68 | (-) 12501 | 0.036031 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009555 |
| 2 1 3 1 | 12 12 1 3 | 51 68 | (-) 12505 | 0.017616 |
| 2 1 3 1 | 14 12 1 3 | 53 68 | (-) 12507 | -0.024142 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.008712 |
| 2 1 3 1 | 4 21 1 4 | 43 105 | (-) 14495 | -0.013377 |
| 2 1 3 1 | 11 21 1 4 | 50 105 | (-) 14502 | 0.013943 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | -0.014883 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.024825 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011300 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.011995 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (+) 14604 | -0.021568 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | 0.023771 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (+) 14608 | -0.020859 |
| 2 1 3 1 | 9 23 1 4 | 48 107 | (-) 14608 | 0.023553 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (+) 14610 | 0.013477 |
| 2 1 3 1 | 11 23 1 4 | 50 107 | (-) 14610 | -0.015633 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (+) 14614 | 0.014718 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.017973 |
| 2 1 3 1 | 10 26 1 4 | 49 110 | (+) 14771 | 0.022665 |
| 2 1 3 1 | 11 26 1 4 | 50 110 | (+) 14772 | 0.027673 |
| 4 2 1 2 | 6 9 4 1 | 24 121 | (+) 15340 | 0.012024 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | 0.008486 |
| 3 2 2 2 | 13 14 1 1 | 37 126 | (+) 15623 | -0.011224 |
| 3 2 2 2 | 14 14 1 1 | 38 126 | (+) 15624 | -0.015577 |
| 2 2 3 2 | 7 1 1 1 | 46 113 | (-) 14930 | -0.008182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.196214
Printed all double excitations greater than 0.007746
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= 0.269105
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266500 7.251832
2 0.269308 7.328240
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= 0.269308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266502 7.251889
2 0.269310 7.328297
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.021771798411066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7410 %
Double Excitation Contribution (+/-): 0.8473 % / 2.4117 %
||T1||/||T2|| : 5.4484
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 | 40 | | 0.580845 |
| 2 3 | 2 1 | 41 | | -0.335363 |
| 3 2 | 1 1 | 25 | | 0.580845 |
| 3 2 | 2 1 | 26 | | -0.335363 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036731 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036731 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.196714
Printed all double excitations greater than 0.036105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6330 %
Double Excitation Contribution (+/-): 0.8793 % / 2.4877 %
||T1||/||T2|| : 5.3573
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 | 40 | | 0.588008 |
| 2 3 | 2 1 | 41 | | -0.330224 |
| 3 2 | 1 1 | 25 | | -0.588008 |
| 3 2 | 2 1 | 26 | | 0.330223 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.037635 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.037635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.196604
Printed all double excitations greater than 0.036699
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266510 7.252111
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.024571587107289
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7450 %
Double Excitation Contribution (+/-): 0.8462 % / 2.4088 %
||T1||/||T2|| : 5.4518
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 | 40 | | 0.580857 |
| 2 3 | 2 1 | 41 | | -0.335378 |
| 3 2 | 1 1 | 25 | | 0.580857 |
| 3 2 | 2 1 | 26 | | -0.335378 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.036704 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.036704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196718
Printed all double excitations greater than 0.036083
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9690152946
Total MP2 energy: -107.2830182142
Total CC2 energy: -107.2882565182
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1886050 | 5.13220 | 41394.002 | 91.19 |
| ^1A1 | 2 | 0.2347827 | 6.38876 | 51528.842 | 91.55 |
| ^1A1 | 3 | 0.2383578 | 6.48605 | 52313.488 | 90.22 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1872916 | 5.09646 | 41105.746 | 96.63 |
| ^3A1 | 2 | 0.2313852 | 6.29631 | 50783.171 | 97.02 |
| ^3A1 | 3 | 0.2341628 | 6.37189 | 51392.792 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1721008 | 4.68310 | 37771.749 | 90.91 |
| ^1B1 | 2 | 0.2517359 | 6.85008 | 55249.632 | 91.40 |
| ^1B1 | 3 | 0.2568087 | 6.98812 | 56362.992 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1717638 | 4.67393 | 37697.790 | 96.62 |
| ^3B1 | 2 | 0.2510256 | 6.83075 | 55093.750 | 96.80 |
| ^3B1 | 3 | 0.2542017 | 6.91718 | 55790.825 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1721008 | 4.68310 | 37771.749 | 90.91 |
| ^1B2 | 2 | 0.2517359 | 6.85008 | 55249.632 | 91.40 |
| ^1B2 | 3 | 0.2568087 | 6.98812 | 56362.992 | 91.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1717638 | 4.67393 | 37697.790 | 96.62 |
| ^3B2 | 2 | 0.2510256 | 6.83075 | 55093.750 | 96.80 |
| ^3B2 | 3 | 0.2542017 | 6.91718 | 55790.825 | 96.83 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2347823 | 6.38875 | 51528.750 | 91.06 |
| ^1A2 | 2 | 0.2360888 | 6.42430 | 51815.496 | 91.36 |
| ^1A2 | 3 | 0.3104453 | 8.44765 | 68134.870 | 90.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2341644 | 6.37194 | 51393.140 | 96.87 |
| ^3A2 | 2 | 0.2358535 | 6.41790 | 51763.850 | 96.74 |
| ^3A2 | 3 | 0.3103124 | 8.44403 | 68105.703 | 96.49 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0996515677
2 ^1A1 -107.0534738379
3 ^1A1 -107.0498987265
1 ^3A1 -107.1009649580
2 ^3A1 -107.0568713627
3 ^3A1 -107.0540937262
1 ^1B1 -107.1161557668
2 ^1B1 -107.0365206678
3 ^1B1 -107.0314478306
1 ^3B1 -107.1164927477
2 ^3B1 -107.0372309198
3 ^3B1 -107.0340548124
1 ^1B2 -107.1161557668
2 ^1B2 -107.0365206678
3 ^1B2 -107.0314478306
1 ^3B2 -107.1164927477
2 ^3B2 -107.0372309198
3 ^3B2 -107.0340548124
1 ^1A2 -107.0534742576
2 ^1A2 -107.0521677457
3 ^1A2 -106.9778112040
1 ^3A2 -107.0540921426
2 ^3A2 -107.0524030605
3 ^3A2 -106.9779440985
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2882565182
Total CCSD energy: -107.2814922468
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2298133 | 6.25354 | 50438.189 | 95.09 |
| ^1A1 | 2 | 0.2708843 | 7.37114 | 59452.223 | 95.07 |
| ^1A1 | 3 | 0.2857118 | 7.77461 | 62706.493 | 94.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2255117 | 6.13649 | 49494.095 | 98.35 |
| ^3A1 | 2 | 0.2636121 | 7.17325 | 57856.171 | 98.48 |
| ^3A1 | 3 | 0.2682953 | 7.30069 | 58884.009 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2123407 | 5.77808 | 46603.401 | 94.95 |
| ^1B1 | 2 | 0.2883843 | 7.84734 | 63293.046 | 95.09 |
| ^1B1 | 3 | 0.2941414 | 8.00399 | 64556.567 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2101044 | 5.71723 | 46112.593 | 98.32 |
| ^3B1 | 2 | 0.2859326 | 7.78062 | 62754.946 | 98.39 |
| ^3B1 | 3 | 0.2898996 | 7.88857 | 63625.614 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2123407 | 5.77808 | 46603.401 | 94.95 |
| ^1B2 | 2 | 0.2883843 | 7.84734 | 63293.046 | 95.09 |
| ^1B2 | 3 | 0.2941414 | 8.00399 | 64556.567 | 95.12 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2101044 | 5.71723 | 46112.593 | 98.32 |
| ^3B2 | 2 | 0.2859326 | 7.78062 | 62754.946 | 98.39 |
| ^3B2 | 3 | 0.2898996 | 7.88857 | 63625.614 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2708837 | 7.37112 | 59452.103 | 94.89 |
| ^1A2 | 2 | 0.2720869 | 7.40386 | 59716.177 | 95.12 |
| ^1A2 | 3 | 0.3534101 | 9.61678 | 77564.545 | 95.08 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2682952 | 7.30068 | 58883.997 | 98.41 |
| ^3A2 | 2 | 0.2717297 | 7.39414 | 59637.786 | 98.34 |
| ^3A2 | 3 | 0.3527884 | 9.59986 | 77428.100 | 98.32 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0516789475
2 ^1A1 -107.0106079837
3 ^1A1 -106.9957804377
1 ^3A1 -107.0559805556
2 ^3A1 -107.0178801310
3 ^3A1 -107.0131969604
1 ^1B1 -107.0691515245
2 ^1B1 -106.9931079059
3 ^1B1 -106.9873508842
1 ^3B1 -107.0713878116
2 ^3B1 -106.9955596712
3 ^3B1 -106.9915926154
1 ^1B2 -107.0691515245
2 ^1B2 -106.9931079059
3 ^1B2 -106.9873508842
1 ^3B2 -107.0713878116
2 ^3B2 -106.9955596712
3 ^3B2 -106.9915926154
1 ^1A2 -107.0106085310
2 ^1A2 -107.0094053241
3 ^1A2 -106.9280821743
1 ^3A2 -107.0131970150
2 ^3A2 -107.0097624977
3 ^3A2 -106.9287038609
Total SCF energy: -106.9690152946
Total RSTAR energy: -107.2814922468
Total CC3 energy: -107.2910817769
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2243892 | 6.10594 | 49247.731 | 90.14 |
| ^1A1 | 2 | 0.2681389 | 7.29643 | 58849.693 | 90.89 |
| ^1A1 | 3 | 0.2782964 | 7.57283 | 61078.990 | 88.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2216179 | 6.03053 | 48639.496 | 96.30 |
| ^3A1 | 2 | 0.2627006 | 7.14845 | 57656.114 | 96.90 |
| ^3A1 | 3 | 0.2664831 | 7.25137 | 58486.276 | 96.74 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2077893 | 5.65423 | 45604.471 | 90.08 |
| ^1B1 | 2 | 0.2849854 | 7.75485 | 62547.055 | 90.60 |
| ^1B1 | 3 | 0.2919205 | 7.94356 | 64069.147 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2064595 | 5.61805 | 45312.627 | 96.37 |
| ^3B1 | 2 | 0.2834737 | 7.71371 | 62215.285 | 96.61 |
| ^3B1 | 3 | 0.2883293 | 7.84584 | 63280.971 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2077893 | 5.65423 | 45604.471 | 90.08 |
| ^1B2 | 2 | 0.2849854 | 7.75485 | 62547.055 | 90.60 |
| ^1B2 | 3 | 0.2919205 | 7.94356 | 64069.147 | 90.60 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2064595 | 5.61805 | 45312.627 | 96.37 |
| ^3B2 | 2 | 0.2834737 | 7.71371 | 62215.285 | 96.61 |
| ^3B2 | 3 | 0.2883293 | 7.84584 | 63280.971 | 96.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2681421 | 7.29652 | 58850.388 | 90.43 |
| ^1A2 | 2 | 0.2694572 | 7.33230 | 59139.011 | 90.61 |
| ^1A2 | 3 | 0.3500078 | 9.52420 | 76817.838 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2665102 | 7.25211 | 58492.225 | 96.75 |
| ^3A2 | 2 | 0.2693100 | 7.32830 | 59106.708 | 96.63 |
| ^3A2 | 3 | 0.3496466 | 9.51437 | 76738.568 | 96.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0666926006
2 ^1A1 -107.0229428424
3 ^1A1 -107.0127854182
1 ^3A1 -107.0694639260
2 ^3A1 -107.0283811890
3 ^3A1 -107.0245986952
1 ^1B1 -107.0832925177
2 ^1B1 -107.0060964222
3 ^1B1 -106.9991612598
1 ^3B1 -107.0846222558
2 ^3B1 -107.0076080767
3 ^3B1 -107.0027524563
1 ^1B2 -107.0832925177
2 ^1B2 -107.0060964222
3 ^1B2 -106.9991612598
1 ^3B2 -107.0846222558
2 ^3B2 -107.0076080767
3 ^3B2 -107.0027524563
1 ^1A2 -107.0229396774
2 ^1A2 -107.0216246139
3 ^1A2 -106.9410739496
1 ^3A2 -107.0245715871
2 ^3A2 -107.0217717984
3 ^3A2 -106.9414351289
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 17041.185 1753.691
Date and time (Linux) : Wed Oct 9 17:23:01 2019
Host name : nazare020.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 44 minutes 3 seconds
Total wall time used in DALTON: 29 minutes 14 seconds
Date and time (Linux) : Wed Oct 9 17:23:01 2019
Host name : nazare020.cluster
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