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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 16:47:13 2019
Host name : nazare070.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 1.400
*******************************************************************
*********** 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 0.37757565 Isotope 1
3 : 0.00000000 0.00000000 -1.02242435 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 -1.0224243504
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.3775756496
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 : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.812233 0.000000 1.000000 0.000000
IC 2.812233 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 179707.34 MHz ( 5.994392 cm-1)
@ Nuclear repulsion energy : 19.285714285714 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 0.33090780 0.84108367 2.80555312
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 1.06 seconds
Total CPU time used in HERMIT: 1.09 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
-26.387653 -3.002328 -1.323346 -0.491191 -0.179077
-0.105605
Huckel EWMO eigenvalues for symmetry : 2
-0.746151 -0.113849
Huckel EWMO eigenvalues for symmetry : 3
-0.746151 -0.113849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:47:13 2019
Host name : nazare070.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 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -105.112340245 3.60D+00 -1.05D+02 4 1 1 0
Virial theorem: -V/T = 1.923501
@ MULPOP Li 0.68; F -0.68;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.619318077 8.41D-01 -5.07D-01 4 1 1 0
Virial theorem: -V/T = 1.956111
@ MULPOP Li 0.22; F -0.22;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -105.695516626 3.50D-01 -7.62D-02 4 1 1 0
Virial theorem: -V/T = 1.952442
@ MULPOP Li 0.10; F -0.10;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -105.718881935 2.18D-01 -2.34D-02 4 1 1 0
Virial theorem: -V/T = 1.959632
@ MULPOP Li -0.00; F 0.00;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -105.729168527 1.09D-01 -1.03D-02 4 1 1 0
Virial theorem: -V/T = 1.959446
@ MULPOP Li -0.02; F 0.02;
5 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 6 -105.734078031 4.02D-02 -4.91D-03 4 1 1 0
Virial theorem: -V/T = 1.960580
@ MULPOP Li -0.06; F 0.06;
6 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 7 -105.734446187 8.79D-03 -3.68D-04 4 1 1 0
Virial theorem: -V/T = 1.960399
@ MULPOP Li -0.06; F 0.06;
-----------------------------------------------------------------------------
@ 8 -105.734475891 4.29D-03 -2.97D-05 4 1 1 0
Virial theorem: -V/T = 1.960550
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 9 -105.734478216 5.34D-04 -2.33D-06 4 1 1 0
Virial theorem: -V/T = 1.960505
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 10 -105.734478278 1.12D-04 -6.23D-08 4 1 1 0
Virial theorem: -V/T = 1.960512
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 11 -105.734478281 2.41D-05 -2.59D-09 4 1 1 0
Virial theorem: -V/T = 1.960509
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 12 -105.734478281 2.93D-06 -7.38D-11 4 1 1 0
Virial theorem: -V/T = 1.960510
@ MULPOP Li -0.07; F 0.07;
-----------------------------------------------------------------------------
@ 13 -105.734478281 5.35D-07 -7.67D-13 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -105.734478280773 5.35D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 12
Orbital occupations : 4 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.26991642 -2.88084671 -1.35524992 -0.33507383 0.03210293
0.05212605 0.13823294 0.19677895 0.24196488 0.27396056
0.40605243 0.57906077 0.74208871 0.75852561 0.78334306
0.91720138 0.99635551 1.51183191 1.62110400 2.28518169
2.51717695 3.09032776 3.91912856 5.64945812
2 B1 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303
0.76442228 0.78314705 0.81859835 1.19519657 1.74180515
3.02195803 4.54104707 7.28249686 7.33546640 9.17365158
9.58378436
3 B2 -0.75679773 0.04332641 0.16861476 0.25223829 0.48088303
0.76442228 0.78314705 0.81859835 1.19519657 1.74180515
3.02195803 4.54104707 7.28249686 7.33546640 9.17365158
9.58378436
4 A2 0.24196488 0.74208871 0.78334306 2.51717695 7.23118093
9.01881936
E(LUMO) : 0.03210293 au (symmetry 1)
- E(HOMO) : -0.33507383 au (symmetry 1)
------------------------------------------
gap : 0.36717676 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.595 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -105.734478280773
@ Nuclear repulsion: 19.285714285714
@ Electronic energy: -125.020192566488
@ Final gradient norm: 0.000000534866
Date and time (Linux) : Wed Oct 9 16:47:13 2019
Host name : nazare070.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 -0.0021 -1.1142 0.1503 0.1744 0.0753 -0.0776 0.1960
2 Li :s -0.0101 -1.3959 -1.4308 3.0535 -0.1828 -0.2138 2.1984
3 Li :s 0.0001 0.5619 0.6309 -1.5725 -0.0868 0.2134 -1.9548
4 Li :s 0.0048 0.7200 0.7464 -1.6105 -1.6148 1.4985 -3.2602
5 Li :pz -0.0022 -0.3403 -0.4815 2.9737 -1.0335 1.2625 -1.2185
6 Li :pz 0.0015 0.1857 0.2438 -1.6179 0.3981 -1.2407 -0.5862
7 Li :pz 0.0007 0.1285 0.1864 -1.1353 1.0487 0.6466 1.1624
8 Li :dxx 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702
9 Li :dyy 0.0005 0.0364 0.0256 -0.0681 0.0660 -0.0543 0.1702
10 Li :dzz 0.0004 -0.0024 0.0005 0.0843 0.0566 -0.0036 0.2449
11 Li :dxx 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782
12 Li :dyy 0.0007 0.0246 0.0178 -0.0282 0.2016 -0.1707 0.5782
13 Li :dzz 0.0006 0.0307 0.0205 -0.1085 0.2606 -0.2490 0.5540
14 Li :fxxz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559
15 Li :fyyz -0.0001 0.0054 0.0081 -0.0385 0.0212 0.0128 0.0559
16 Li :fzzz -0.0001 -0.0020 0.0032 -0.0201 0.0394 0.0097 0.1100
17 F :s -0.9938 0.0036 -0.0138 0.0387 -0.0035 -0.0009 0.0046
18 F :s 0.0185 -0.3892 -0.9612 0.3812 -0.0266 -0.0285 0.0433
19 F :s -0.0085 0.0139 -0.0022 0.0201 -0.0173 0.0312 -0.0290
20 F :s 0.0027 0.1974 0.0642 -0.6335 0.4374 -0.5214 0.8120
21 F :pz 0.0022 0.2877 -0.2318 -0.9349 0.1700 -0.1258 -0.1542
22 F :pz -0.0005 -0.0933 0.0503 0.0328 -0.0245 0.0235 -0.0572
23 F :pz -0.0012 -0.0466 0.0639 -0.1199 -0.1675 0.0986 -0.6245
26 F :dzz -0.0016 -0.0100 0.0032 0.0009 -0.0012 0.0034 -0.0078
27 F :dxx -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247
28 F :dyy -0.0031 0.0111 -0.0102 0.0213 -0.0189 0.0274 -0.0247
29 F :dzz -0.0030 -0.0130 -0.0137 0.0336 0.0023 0.0094 0.0028
32 F :fzzz -0.0000 0.0119 -0.0003 -0.0106 0.0002 0.0011 -0.0014
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1608 -0.0000 0.4063 -0.4115 -0.3202 0.0000 0.1590
2 Li :s 1.1762 -0.0000 2.6914 -0.8548 -1.8906 0.0000 1.4150
3 Li :s -0.2805 0.0000 -4.0569 5.4346 1.4719 -0.0000 -7.2092
4 Li :s -1.8785 0.0000 -2.6665 2.4554 1.7113 -0.0000 -1.1704
5 Li :pz -1.1606 -0.0000 -3.2763 2.3215 2.0818 0.0000 -1.4090
6 Li :pz 2.3523 0.0000 2.4759 -0.0167 -2.8810 -0.0000 0.6328
7 Li :pz -0.3634 0.0000 0.9440 -1.2817 -0.2672 -0.0000 0.5484
8 Li :dxx -0.0536 0.1349 0.3780 -0.2818 0.3536 -0.6200 0.7926
9 Li :dyy -0.0536 -0.1349 0.3780 -0.2818 0.3536 0.6200 0.7926
10 Li :dzz -0.0156 -0.0000 0.0106 -0.5773 0.0169 0.0000 1.2409
11 Li :dxx 0.4694 -0.5900 0.3057 -1.2197 -0.4660 0.3804 0.6073
12 Li :dyy 0.4694 0.5900 0.3057 -1.2197 -0.4660 -0.3804 0.6073
13 Li :dzz 0.0082 0.0000 1.3218 -1.0729 -0.0601 -0.0000 0.8759
14 Li :fxxz -0.0880 0.0055 0.0271 -0.1287 0.3615 -0.2596 -0.3782
15 Li :fyyz -0.0880 -0.0055 0.0271 -0.1287 0.3615 0.2596 -0.3782
16 Li :fzzz -0.1020 -0.0000 0.0229 -0.3205 0.3273 0.0000 0.5560
17 F :s -0.0028 0.0000 0.0141 0.0060 -0.0240 0.0000 -0.0197
18 F :s -0.1161 0.0000 0.0013 0.0211 -0.3724 0.0000 -0.0356
19 F :s -0.0989 0.0000 0.0030 0.0943 0.2625 -0.0000 -0.0934
20 F :s 0.6682 0.0000 1.1579 -1.9661 -1.7976 -0.0000 1.4055
21 F :pz -0.1112 0.0000 -0.2532 -0.1733 0.0369 -0.0000 -0.0834
22 F :pz -0.0035 -0.0000 -0.0917 0.0618 -0.0355 -0.0000 0.0397
23 F :pz -0.0734 0.0000 -0.6313 1.3152 -0.2021 -0.0000 -2.5044
24 F :dxx -0.0082 0.0005 -0.0007 0.0090 0.0264 -0.0102 -0.0056
25 F :dyy -0.0082 -0.0005 -0.0007 0.0090 0.0264 0.0102 -0.0056
26 F :dzz -0.0110 0.0000 -0.0025 0.0076 0.0211 -0.0000 -0.0085
27 F :dxx -0.0763 -0.0123 -0.0077 0.0966 0.2109 0.0009 -0.0887
28 F :dyy -0.0763 0.0123 -0.0077 0.0966 0.2109 -0.0009 -0.0887
29 F :dzz -0.0568 -0.0000 0.0739 -0.0048 0.1620 0.0000 -0.0298
32 F :fzzz -0.0043 0.0000 -0.0095 0.0050 0.0136 0.0000 -0.0061
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 -0.0000
2 Li :px 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 0.0000
3 Li :px 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000
4 Li :dxz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 -0.0000
5 Li :dxz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000
6 Li :fxxx 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041
7 Li :fxyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124
8 Li :fxzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000
9 F :px -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 0.0000
10 F :px -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 -0.0000
11 F :px 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 0.0000
12 F :dxz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000
13 F :dxz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000
16 F :fxzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000
Orbital 8 9 10 11
1 Li :px 1.3793 9.3769 17.5757 18.6308
2 Li :px -1.7596 -4.1443 -10.1233 -9.7954
3 Li :px -0.2330 -3.8111 -6.5032 -7.1448
4 Li :dxz 1.8559 1.3107 3.2950 2.4350
5 Li :dxz -0.8024 -0.4852 -0.3469 -0.3963
6 Li :fxxx 0.2246 -0.4032 -0.0794 -0.2960
7 Li :fxyy 0.2246 -0.4032 -0.0794 -0.2960
8 Li :fxzz 0.2626 -0.0333 0.9266 0.2247
9 F :px -0.1782 -0.3712 0.0802 0.5614
10 F :px -0.0196 -0.8298 1.1311 -0.4799
11 F :px -1.0237 -0.6059 -6.2506 -4.4751
12 F :dxz 0.0033 -0.0185 -0.0322 -0.0084
13 F :dxz 0.0694 0.0291 -0.1630 1.3570
14 F :fxxx 0.0044 0.0548 -0.0634 0.0454
15 F :fxyy 0.0044 0.0548 -0.0634 0.0454
16 F :fxzz -0.0062 0.0449 -0.0739 0.0196
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.8983 -0.2225 -0.3753 -1.6794 -2.4745 -2.0789 0.0000
2 Li :py 0.4481 0.6227 2.2480 1.5242 3.1581 1.8091 -0.0000
3 Li :py 0.3488 -1.1978 -0.9208 0.3834 0.3446 0.5921 -0.0000
4 Li :dyz -0.0860 -0.0160 0.0298 -0.5135 0.4320 -0.6256 0.0000
5 Li :dyz 0.0143 0.0329 -0.2277 1.2224 -0.3629 0.0674 0.0000
6 Li :fxxy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 -0.6124
7 Li :fyyy 0.0160 -0.0217 -0.0796 -0.0115 -0.2615 0.0354 0.2041
8 Li :fyzz -0.0052 -0.0239 -0.0875 -0.0919 -0.1447 -0.8923 0.0000
9 F :py -0.9196 0.0542 -0.1398 -0.1245 0.3318 0.0722 -0.0000
10 F :py -0.0698 -0.0081 -0.0538 0.0654 -0.1054 0.0767 0.0000
11 F :py 0.1461 0.0283 -0.0147 0.2945 -0.0608 0.9888 -0.0000
12 F :dyz 0.0097 -0.0005 -0.0006 0.0057 -0.0009 -0.0119 0.0000
13 F :dyz 0.0398 -0.0024 0.0114 -0.0085 0.0206 -0.0401 -0.0000
16 F :fyzz -0.0052 0.0015 0.0031 -0.0042 0.0125 0.0007 -0.0000
Orbital 8 9 10 11
1 Li :py 1.3793 9.3769 17.5757 18.6308
2 Li :py -1.7596 -4.1443 -10.1233 -9.7954
3 Li :py -0.2330 -3.8111 -6.5032 -7.1448
4 Li :dyz 1.8559 1.3107 3.2950 2.4350
5 Li :dyz -0.8024 -0.4852 -0.3469 -0.3963
6 Li :fxxy 0.2246 -0.4032 -0.0794 -0.2960
7 Li :fyyy 0.2246 -0.4032 -0.0794 -0.2960
8 Li :fyzz 0.2626 -0.0333 0.9266 0.2247
9 F :py -0.1782 -0.3712 0.0802 0.5614
10 F :py -0.0196 -0.8298 1.1311 -0.4799
11 F :py -1.0237 -0.6059 -6.2506 -4.4751
12 F :dyz 0.0033 -0.0185 -0.0322 -0.0084
13 F :dyz 0.0694 0.0291 -0.1630 1.3570
14 F :fxxy 0.0044 0.0548 -0.0634 0.0454
15 F :fyyy 0.0044 0.0548 -0.0634 0.0454
16 F :fyzz -0.0062 0.0449 -0.0739 0.0196
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2698 -1.2399 -0.7437 -0.5323 -0.0609 -0.2034
2 Li :dxy 1.1800 0.7607 0.4632 0.2407 0.0410 0.0902
3 Li :fxyz -0.0111 -0.5193 0.8618 -0.3001 0.0250 -0.1181
4 F :dxy -0.0011 -0.0203 0.0063 -0.0007 0.0359 -1.1782
5 F :dxy 0.0246 0.0018 -0.0285 1.1107 -0.0298 0.6848
6 F :fxyz -0.0014 0.0027 0.0019 -0.0183 -1.0005 -0.0350
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 16:47:13 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| 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 : -106.0701186341711093
Iter. 1: Coupled cluster CC2 energy : -106.0696154870863523
Iter. 2: Coupled cluster CC2 energy : -106.0748422337310473
Iter. 3: Coupled cluster CC2 energy : -106.0775968506770113
Iter. 4: Coupled cluster CC2 energy : -106.0779957839642407
Iter. 5: Coupled cluster CC2 energy : -106.0778052643956215
Iter. 6: Coupled cluster CC2 energy : -106.0779641702784204
Iter. 7: Coupled cluster CC2 energy : -106.0780084766191749
Iter. 8: Coupled cluster CC2 energy : -106.0779972149866381
Iter. 9: Coupled cluster CC2 energy : -106.0779972568123668
Iter. 10: Coupled cluster CC2 energy : -106.0779960679376046
Iter. 11: Coupled cluster CC2 energy : -106.0779959306194939
Iter. 12: Coupled cluster CC2 energy : -106.0779958080377270
Iter. 13: Coupled cluster CC2 energy : -106.0779956444915371
Iter. 14: Coupled cluster CC2 energy : -106.0779954552802167
Iter. 15: Coupled cluster CC2 energy : -106.0779954010010044
Iter. 16: Coupled cluster CC2 energy : -106.0779954206047648
Iter. 17: Coupled cluster CC2 energy : -106.0779954203157587
CC2 energy converged to within 0.10D-07 is -106.077995420316
Final 2-norm of the CC vector function: 1.25691225D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7344782808
Total MP2 energy: -106.0701186342
Total CC2 energy: -106.0779954203
+--------------------------------------------+
! 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. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1387291481 3.7750121507
2 0.1761001227 4.7919280980
3 0.2296637342 6.2494681108
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.939266272194104
@@ 1 2 -105.901895297624122
@@ 1 3 -105.848331686100053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2986 %
Double Excitation Contribution : 9.7014 %
||T1||/||T2|| : 3.0509
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 | | 0.817071 |
| 1 1 | 2 4 | 86 | | -0.191123 |
| 1 1 | 3 4 | 87 | | -0.399570 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.146050 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.094924 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.162071 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.072962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190051
Printed all double excitations greater than 0.062294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7919 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2031 %
Double Excitation Contribution : 9.7969 %
||T1||/||T2|| : 3.0344
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.873040 |
| 1 1 | 3 4 | 87 | | -0.193556 |
| 1 1 | 4 4 | 88 | | 0.280719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.146277 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.095018 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.087690 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.112696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9640
Printed all single excitations greater than 0.189951
Printed all double excitations greater than 0.062600
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3500 %
Double Excitation Contribution : 8.6500 %
||T1||/||T2|| : 3.2497
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 | | 0.425416 |
| 1 1 | 3 4 | 87 | | 0.778465 |
| 1 1 | 4 4 | 88 | | 0.260908 |
| 1 1 | 7 4 | 91 | | 0.195527 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.115446 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.079102 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.075915 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.103506 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.065387 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.064458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191154
Printed all double excitations greater than 0.058822
--------------------------
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. 86
Start vector guessed from diagonal
... selected element no. 87
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.0970829828 2.6417623447
2 0.1737994785 4.7293243847
3 0.2204866637 5.9997473190
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.980912437534258
@@ 1 2 -105.904195941823730
@@ 1 3 -105.857508756619595
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9067 %
Double Excitation Contribution (+/-): 0.2864 % / 0.8069 %
||T1||/||T2|| : 9.5112
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 | | 0.735137 |
| 1 1 | 2 4 | 86 | | -0.250309 |
| 1 1 | 3 4 | 87 | | -0.542506 |
| 1 1 | 7 4 | 91 | | -0.205859 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.032705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198904
Printed all double excitations greater than 0.020913
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1353 %
Double Excitation Contribution (+/-): 0.4393 % / 2.4254 %
||T1||/||T2|| : 5.8230
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 | | 0.197431 |
| 1 1 | 2 4 | 86 | | 0.870187 |
| 1 1 | 3 4 | 87 | | -0.252066 |
| 1 1 | 4 4 | 88 | | 0.281673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.088496 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.064633 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197114
Printed all double excitations greater than 0.033851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.9997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7157 %
Double Excitation Contribution (+/-): 0.4476 % / 2.8367 %
||T1||/||T2|| : 5.4266
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 | | 0.612283 |
| 1 1 | 3 4 | 87 | | 0.706488 |
| 1 1 | 7 4 | 91 | | 0.234096 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.041991 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.113723 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.038976 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.037653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.196688
Printed all double excitations greater than 0.036245
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1710197886 4.6536851757
2 0.2570639825 6.9950667953
3 0.3160674890 8.6006338803
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.906975631691907
@@ 2 2 -105.820931437779109
@@ 2 3 -105.761927931284333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0184 %
Double Excitation Contribution : 10.9816 %
||T1||/||T2|| : 2.8471
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 | | 0.847094 |
| 2 1 | 2 4 | 47 | | -0.403259 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.072894 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.173182 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.093971 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.122214 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.096420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.188699
Printed all double excitations greater than 0.066277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0136 %
Double Excitation Contribution : 10.9864 %
||T1||/||T2|| : 2.8464
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 | | 0.395212 |
| 2 1 | 2 4 | 47 | | 0.824671 |
| 2 1 | 4 4 | 49 | | -0.197883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.155224 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.075978 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130691 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082876 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.091114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.188694
Printed all double excitations greater than 0.066292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4159 %
Double Excitation Contribution : 9.5841 %
||T1||/||T2|| : 3.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.937684 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.156924 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.090947 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.113631 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.108647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.190175
Printed all double excitations greater than 0.061916
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709626286 4.6521297733
2 0.2553276985 6.9478201035
3 0.3157545710 8.5921189487
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.907032791682653
@@ 2 2 -105.822667721807775
@@ 2 3 -105.762240849272402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9710 %
Double Excitation Contribution (+/-): 0.4291 % / 2.6000 %
||T1||/||T2|| : 5.6581
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 | | 0.876279 |
| 2 1 | 2 4 | 47 | | -0.431969 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.082131 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.044217 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.061065 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.050877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9344 %
Double Excitation Contribution (+/-): 0.4258 % / 2.6397 %
||T1||/||T2|| : 5.6232
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 | | 0.420585 |
| 2 1 | 2 4 | 47 | | 0.853374 |
| 2 1 | 4 4 | 49 | | -0.229070 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.072650 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038436 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.052600 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.043347 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.051248 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.035724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3384 %
Double Excitation Contribution (+/-): 0.4061 % / 2.2555 %
||T1||/||T2|| : 6.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.974227 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.076385 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.042167 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.057300 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032629
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1710197886 4.6536851757
2 0.2570639825 6.9950667953
3 0.3160674890 8.6006338803
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.906975631691907
@@ 3 2 -105.820931437779123
@@ 3 3 -105.761927931284362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0184 %
Double Excitation Contribution : 10.9816 %
||T1||/||T2|| : 2.8471
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 | | 0.847094 |
| 3 1 | 2 4 | 47 | | -0.403259 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.072894 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.173182 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.093971 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.122214 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.096420 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.188699
Printed all double excitations greater than 0.066277
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9951 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0136 %
Double Excitation Contribution : 10.9864 %
||T1||/||T2|| : 2.8464
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 | | 0.395212 |
| 3 1 | 2 4 | 47 | | 0.824671 |
| 3 1 | 4 4 | 49 | | -0.197883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.155224 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.075978 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.130691 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.082876 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.091114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9683
Printed all single excitations greater than 0.188694
Printed all double excitations greater than 0.066292
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4159 %
Double Excitation Contribution : 9.5841 %
||T1||/||T2|| : 3.0715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.937684 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.156924 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.090947 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.113631 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.108647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.190175
Printed all double excitations greater than 0.061916
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 47
Start vector guessed from diagonal
... selected element no. 48
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1709626286 4.6521297733
2 0.2553276985 6.9478201035
3 0.3157545710 8.5921189487
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.907032791682653
@@ 3 2 -105.822667721807775
@@ 3 3 -105.762240849272445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9710 %
Double Excitation Contribution (+/-): 0.4291 % / 2.6000 %
||T1||/||T2|| : 5.6581
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 | | 0.876279 |
| 3 1 | 2 4 | 47 | | -0.431969 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.082131 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.044217 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.061065 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.050877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196948
Printed all double excitations greater than 0.034808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9344 %
Double Excitation Contribution (+/-): 0.4258 % / 2.6397 %
||T1||/||T2|| : 5.6232
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 | | 0.420585 |
| 3 1 | 2 4 | 47 | | 0.853374 |
| 3 1 | 4 4 | 49 | | -0.229070 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.072650 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038436 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.052600 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.043347 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.051248 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.035724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3384 %
Double Excitation Contribution (+/-): 0.4061 % / 2.2555 %
||T1||/||T2|| : 6.0474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.974227 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.076385 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.042167 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.057300 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.049135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.197320
Printed all double excitations greater than 0.032629
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3096100322 8.4249175410
2 0.5188246438 14.1179367193
3 0.5201578113 14.1542140527
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.768385388134064
@@ 4 2 -105.559170776542743
@@ 4 3 -105.557837609031964
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1095 %
Double Excitation Contribution : 9.8905 %
||T1||/||T2|| : 3.0184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.944004 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.168324 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.090924 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.129149 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.094005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.189852
Printed all double excitations greater than 0.062898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4875 %
Double Excitation Contribution : 11.5125 %
||T1||/||T2|| : 2.7724
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 | | 0.609138 |
| 2 3 | 2 1 | 41 | | -0.257945 |
| 3 2 | 1 1 | 25 | | 0.608910 |
| 3 2 | 2 1 | 26 | | -0.257831 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.113648 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.091388 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.113608 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.091351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.188136
Printed all double excitations greater than 0.067860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5122 %
Double Excitation Contribution : 11.4878 %
||T1||/||T2|| : 2.7758
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 | | 0.611714 |
| 2 3 | 2 1 | 41 | | -0.252185 |
| 3 2 | 1 1 | 25 | | -0.611866 |
| 3 2 | 2 1 | 26 | | 0.252232 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.114394 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.091939 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.114424 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.091958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9586
Printed all single excitations greater than 0.188162
Printed all double excitations greater than 0.067787
*******************************************************************************
--------------------------
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. 19
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3115848466 8.4786549735
2 0.5178274776 14.0908024475
3 0.5202898841 14.1578079380
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.766410573763110
@@ 4 2 -105.560167942714941
@@ 4 3 -105.557705536171028
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1464 %
Double Excitation Contribution (+/-): 0.4334 % / 2.4201 %
||T1||/||T2|| : 5.8347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.980226 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.081505 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.043563 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.062897 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.050174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.197126
Printed all double excitations greater than 0.033785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0234 %
Double Excitation Contribution (+/-): 1.9819 % / 2.9947 %
||T1||/||T2|| : 4.3697
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 | | -0.625595 |
| 2 3 | 2 1 | 41 | | 0.276997 |
| 3 2 | 1 1 | 25 | | -0.625137 |
| 3 2 | 2 1 | 26 | | 0.276801 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.051518 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.058191 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.046832 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.051484 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.058153 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.046795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.194960
Printed all double excitations greater than 0.044617
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8999 %
Double Excitation Contribution (+/-): 2.0318 % / 3.0683 %
||T1||/||T2|| : 4.3136
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 40 | | -0.633675 |
| 2 3 | 2 1 | 41 | | 0.260172 |
| 3 2 | 1 1 | 25 | | 0.633926 |
| 3 2 | 2 1 | 26 | | -0.260288 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.052507 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.059255 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.047625 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.052531 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.059282 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.047642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.194833
Printed all double excitations greater than 0.045167
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 : -106.0779954203157587
Iter. 1: Coupled cluster CCSD energy : -106.0628467397247761
Iter. 2: Coupled cluster CCSD energy : -106.0671368001535484
Iter. 3: Coupled cluster CCSD energy : -106.0700457379859927
Iter. 4: Coupled cluster CCSD energy : -106.0696986968097093
Iter. 5: Coupled cluster CCSD energy : -106.0695046893000040
Iter. 6: Coupled cluster CCSD energy : -106.0693466590430489
Iter. 7: Coupled cluster CCSD energy : -106.0692843498950992
Iter. 8: Coupled cluster CCSD energy : -106.0692701326319991
Iter. 9: Coupled cluster CCSD energy : -106.0692753159081576
Iter. 10: Coupled cluster CCSD energy : -106.0692718787399684
Iter. 11: Coupled cluster CCSD energy : -106.0692720633184649
Iter. 12: Coupled cluster CCSD energy : -106.0692722300606761
Iter. 13: Coupled cluster CCSD energy : -106.0692714823124305
Iter. 14: Coupled cluster CCSD energy : -106.0692712304031176
Iter. 15: Coupled cluster CCSD energy : -106.0692711865653024
Iter. 16: Coupled cluster CCSD energy : -106.0692712398829798
Iter. 17: Coupled cluster CCSD energy : -106.0692712456406923
CCSD energy converged to within 0.10D-07 is -106.069271245641
Final 2-norm of the CC vector function: 1.85282333D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0779954203
Total CCSD energy: -106.0692712456
+--------------------------------------------+
! 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 0.1484021771 4.0382286598
2 0.1971890479 5.3657869446
3 0.2504852909 6.8160514885
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.920869068500338
@@ 1 2 -105.872082197733903
@@ 1 3 -105.818785954781177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9485 %
Double Excitation Contribution : 9.0515 %
||T1||/||T2|| : 3.1698
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 | | 0.762371 |
| 1 1 | 2 4 | 86 | | -0.229742 |
| 1 1 | 3 4 | 87 | | -0.454781 |
| 1 1 | 4 4 | 88 | | -0.197621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.101833 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.082244 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.160170 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.067674 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.074213 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.062171 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.190734
Printed all double excitations greater than 0.060171
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8744 %
Double Excitation Contribution : 7.1256 %
||T1||/||T2|| : 3.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.853301 |
| 1 1 | 3 4 | 87 | | -0.246372 |
| 1 1 | 4 4 | 88 | | 0.297621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.094513 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.061245 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.063923 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.078874 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.063107 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.096828 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.055227 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | 4646 | -0.062904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.192743
Printed all double excitations greater than 0.053387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.8161 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5083 %
Double Excitation Contribution : 6.4917 %
||T1||/||T2|| : 3.7953
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 | | 0.541605 |
| 1 1 | 3 4 | 87 | | 0.712017 |
| 1 1 | 4 4 | 88 | | 0.271833 |
| 1 1 | 7 4 | 91 | | 0.208532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.074638 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.068577 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.054809 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.090571 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.066073 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.054381 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.085305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.193399
Printed all double excitations greater than 0.050958
--------------------------
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 0.0965417880 2.6270356853
2 0.1896464609 5.1605427112
3 0.2422141105 6.5909812208
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.972729457650559
@@ 1 2 -105.879624784756359
@@ 1 3 -105.827057135181946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6270 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1214 %
Double Excitation Contribution (+/-): 0.1836 % / 0.6950 %
||T1||/||T2|| : 10.6213
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 | | 0.702179 |
| 1 1 | 2 4 | 86 | | -0.263872 |
| 1 1 | 3 4 | 87 | | -0.562068 |
| 1 1 | 4 4 | 88 | | -0.211845 |
| 1 1 | 7 4 | 91 | | -0.226889 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.025869 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.020643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199119
Printed all double excitations greater than 0.018747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0488 %
Double Excitation Contribution (+/-): 0.2038 % / 1.7474 %
||T1||/||T2|| : 7.0888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.838956 |
| 1 1 | 3 4 | 87 | | -0.310874 |
| 1 1 | 4 4 | 88 | | 0.313463 |
| 1 1 | 6 4 | 90 | | 0.198599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.058223 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.058289 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.035192 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.030141 |
| 1 1 1 1 | 12 2 4 4 | 96 86 | (-) 4646 | -0.030006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8666 %
Double Excitation Contribution (+/-): 0.1912 % / 1.9422 %
||T1||/||T2|| : 6.7730
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 | | 0.669241 |
| 1 1 | 3 4 | 87 | | 0.643815 |
| 1 1 | 4 4 | 88 | | 0.215313 |
| 1 1 | 7 4 | 91 | | 0.243542 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.029414 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.084626 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.030178 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.031753 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.041119 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.031687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029212
*******************************************************************************
--------------------------
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 0.1909722627 5.1966196128
2 0.2776232449 7.5545127829
3 0.3317287428 9.0267982733
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.878298982978080
@@ 2 2 -105.791648000729566
@@ 2 3 -105.737542502859597
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3351 %
Double Excitation Contribution : 7.6649 %
||T1||/||T2|| : 3.4708
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 | | 0.828749 |
| 2 1 | 2 4 | 47 | | -0.466883 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.065341 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.063696 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.110278 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.062144 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.104086 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.080564 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.062506 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | 6486 | -0.058843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192182
Printed all double excitations greater than 0.055371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2664 %
Double Excitation Contribution : 7.7336 %
||T1||/||T2|| : 3.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.472783 |
| 2 1 | 2 4 | 47 | | 0.796809 |
| 2 1 | 4 4 | 49 | | -0.223739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.107544 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.056939 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108849 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.073323 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.065812 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.060530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192111
Printed all double excitations greater than 0.055619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5607 %
Double Excitation Contribution : 7.4393 %
||T1||/||T2|| : 3.5273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.947461 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.070321 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.120063 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.071099 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.110903 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.096630 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.066027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192417
Printed all double excitations greater than 0.054550
*******************************************************************************
--------------------------
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 0.1875707237 5.1040590298
2 0.2737535911 7.4492141464
3 0.3283986387 8.9361815304
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.881700521917409
@@ 2 2 -105.795517654537832
@@ 2 3 -105.740872606989953
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9460 %
Double Excitation Contribution (+/-): 0.1910 % / 1.8630 %
||T1||/||T2|| : 6.9055
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 | | 0.831789 |
| 2 1 | 2 4 | 47 | | -0.510190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.030476 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.030684 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.053130 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.029838 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.050812 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.040406 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.031013 |
| 4 1 3 1 | 6 13 1 3 | 94 69 | (-) 6486 | 0.029456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9207 %
Double Excitation Contribution (+/-): 0.1913 % / 1.8880 %
||T1||/||T2|| : 6.8625
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 | | 0.518592 |
| 2 1 | 2 4 | 47 | | 0.794576 |
| 2 1 | 4 4 | 49 | | -0.251071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.050373 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.047695 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.036447 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.030228 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.034483 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9798 %
Double Excitation Contribution (+/-): 0.1931 % / 1.8270 %
||T1||/||T2|| : 6.9642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.972704 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.034463 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.059784 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.033965 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.056250 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.045764 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.034056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028427
*******************************************************************************
--------------------------
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 0.1909722627 5.1966196128
2 0.2776232449 7.5545127829
3 0.3317287428 9.0267982733
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.878298982978080
@@ 3 2 -105.791648000729552
@@ 3 3 -105.737542502859583
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3351 %
Double Excitation Contribution : 7.6649 %
||T1||/||T2|| : 3.4708
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 | | 0.828749 |
| 3 1 | 2 4 | 47 | | -0.466883 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.065341 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.063696 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.110278 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.062144 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.104086 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.080564 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.062506 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | 6486 | -0.058843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.192182
Printed all double excitations greater than 0.055371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2664 %
Double Excitation Contribution : 7.7336 %
||T1||/||T2|| : 3.4541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.472783 |
| 3 1 | 2 4 | 47 | | 0.796809 |
| 3 1 | 4 4 | 49 | | -0.223739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.107544 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.056939 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.108849 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.073323 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.065812 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.060530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.192111
Printed all double excitations greater than 0.055619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5607 %
Double Excitation Contribution : 7.4393 %
||T1||/||T2|| : 3.5273
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.947461 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.070321 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.120063 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.071099 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.110903 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.096630 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.066027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.192417
Printed all double excitations greater than 0.054550
*******************************************************************************
--------------------------
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 0.1875707237 5.1040590298
2 0.2737535911 7.4492141464
3 0.3283986387 8.9361815304
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.881700521917409
@@ 3 2 -105.795517654537818
@@ 3 3 -105.740872606989939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9460 %
Double Excitation Contribution (+/-): 0.1910 % / 1.8630 %
||T1||/||T2|| : 6.9055
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 | | 0.831789 |
| 3 1 | 2 4 | 47 | | -0.510190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.030476 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.030684 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.053130 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.029838 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.050812 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.040406 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.031013 |
| 1 1 3 1 | 28 13 1 3 | 94 69 | (-) 6486 | 0.029456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197935
Printed all double excitations greater than 0.028663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9207 %
Double Excitation Contribution (+/-): 0.1913 % / 1.8880 %
||T1||/||T2|| : 6.8625
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 | | 0.518592 |
| 3 1 | 2 4 | 47 | | 0.794576 |
| 3 1 | 4 4 | 49 | | -0.251071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.050373 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.047695 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.036447 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.030228 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.034483 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.032426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197910
Printed all double excitations greater than 0.028839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9798 %
Double Excitation Contribution (+/-): 0.1931 % / 1.8270 %
||T1||/||T2|| : 6.9642
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.972704 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.034463 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.059784 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.033965 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.056250 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.045764 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.034056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.197970
Printed all double excitations greater than 0.028427
*******************************************************************************
--------------------------
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 0.3265838975 8.8867999117
2 0.5738527861 15.6153286434
3 0.5758743531 15.6703382793
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.742687348138148
@@ 4 2 -105.495418459507562
@@ 4 3 -105.493396892525297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5616 %
Double Excitation Contribution : 7.4384 %
||T1||/||T2|| : 3.5276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.955443 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.070917 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.066604 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123856 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.069496 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.118645 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.089568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.192418
Printed all double excitations greater than 0.054547
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0234 %
Double Excitation Contribution : 5.9766 %
||T1||/||T2|| : 3.9664
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 | | 0.580334 |
| 2 3 | 2 1 | 41 | | -0.342434 |
| 3 2 | 1 1 | 25 | | 0.580334 |
| 3 2 | 2 1 | 26 | | -0.342434 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.055312 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.053720 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.055312 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.053720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.193931
Printed all double excitations greater than 0.048894
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6703 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1899 %
Double Excitation Contribution : 5.8101 %
||T1||/||T2|| : 4.0263
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 | | 0.584842 |
| 2 3 | 2 1 | 41 | | -0.336997 |
| 3 2 | 1 1 | 25 | | -0.584842 |
| 3 2 | 2 1 | 26 | | 0.336997 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.055732 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.054134 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.055732 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.054134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.194103
Printed all double excitations greater than 0.048208
*******************************************************************************
--------------------------
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 0.3264853422 8.8841180862
2 0.5708650392 15.5340279138
3 0.5756745216 15.6649005869
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.742785903416603
@@ 4 2 -105.498406206435519
@@ 4 3 -105.493596724048714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8999 %
Double Excitation Contribution (+/-): 0.2013 % / 1.8989 %
||T1||/||T2|| : 6.8276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.982640 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.036631 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | (-) 11488 | 0.034049 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.062039 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.034635 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.059650 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.046059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.197889
Printed all double excitations greater than 0.028984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.5340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8494 %
Double Excitation Contribution (+/-): 0.6708 % / 1.4798 %
||T1||/||T2|| : 6.7453
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 | | -0.577936 |
| 2 3 | 2 1 | 41 | | 0.364682 |
| 3 2 | 1 1 | 25 | | -0.577937 |
| 3 2 | 2 1 | 26 | | 0.364682 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | 0.006602 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | -0.006674 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006674 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006602 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | 0.006987 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | -0.006445 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | 0.010759 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | 0.006769 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | -0.014531 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | 0.007035 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | 0.015438 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | -0.006898 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | -0.011763 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | 0.017716 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (+) 12472 | 0.006044 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | -0.009245 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | 0.012509 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | -0.018248 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | -0.006444 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | 0.009815 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | -0.012024 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | 0.008504 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | -0.012086 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | 0.007317 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | 0.006349 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | -0.007596 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.022145 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.027867 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.012514 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.015602 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.021009 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.027002 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007670 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010341 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018063 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.021165 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.013012 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.017548 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013108 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015338 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007049 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009668 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007678 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009068 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007035 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015438 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.006897 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007317 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007596 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.022145 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.027867 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | -0.012514 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | 0.015602 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.021009 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.027002 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | 0.008647 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | 0.009252 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | -0.011481 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | 0.005872 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | -0.009734 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | 0.011852 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | -0.007280 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | 0.008837 |
| 3 1 2 1 | 6 12 1 3 | 30 68 | (-) 12484 | -0.006010 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.008647 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011481 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.006153 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.009064 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009743 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | -0.007670 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | 0.010341 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | -0.018063 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | 0.021165 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | -0.013012 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | 0.017548 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | 0.013108 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | -0.015338 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | -0.007049 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | 0.009668 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | -0.007678 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | 0.009068 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | -0.006153 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | 0.009064 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | -0.009743 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.006987 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006445 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.005872 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.011852 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.010759 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.006769 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.014531 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.011763 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.017716 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (+) 14602 | 0.006044 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.009245 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.012509 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.018248 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.006444 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009815 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.012024 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.008504 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.012086 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.007280 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008837 |
| 2 1 3 1 | 15 23 1 4 | 54 107 | (-) 14614 | -0.006010 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.009734 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006349 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.197838
Printed all double excitations greater than 0.005866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7830 %
Double Excitation Contribution (+/-): 0.6856 % / 1.5314 %
||T1||/||T2|| : 6.6412
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 | | -0.595117 |
| 2 3 | 2 1 | 41 | | 0.344193 |
| 3 2 | 1 1 | 25 | | 0.595117 |
| 3 2 | 2 1 | 26 | | -0.344193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | -0.007125 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.006804 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.007125 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | 0.007162 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | 0.006804 |
| 1 2 3 1 | 11 1 1 3 | 77 31 | (-) 2897 | -0.006827 |
| 1 2 3 1 | 26 1 1 3 | 92 31 | (-) 2912 | 0.006827 |
| 3 1 1 2 | 1 4 3 1 | 31 64 | (-) 5953 | 0.006827 |
| 3 1 1 2 | 1 23 3 1 | 31 83 | (-) 7739 | 0.006827 |
| 4 1 1 1 | 4 9 3 3 | 16 65 | (-) 12308 | -0.007204 |
| 4 1 1 1 | 5 9 4 3 | 23 65 | (-) 12315 | 0.006633 |
| 4 1 1 1 | 6 10 2 3 | 12 66 | (-) 12358 | -0.011497 |
| 4 1 1 1 | 1 10 3 3 | 13 66 | (-) 12359 | -0.007090 |
| 4 1 1 1 | 2 10 3 3 | 14 66 | (-) 12360 | 0.015082 |
| 4 1 1 1 | 5 10 3 3 | 17 66 | (-) 12363 | -0.007274 |
| 4 1 1 1 | 6 10 3 3 | 18 66 | (-) 12364 | -0.015927 |
| 4 1 1 1 | 1 10 4 3 | 19 66 | (-) 12365 | 0.007114 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (+) 12471 | 0.010978 |
| 4 1 1 1 | 5 12 3 3 | 17 68 | (-) 12471 | -0.016651 |
| 4 1 1 1 | 6 12 3 3 | 18 68 | (-) 12472 | 0.008659 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (+) 12473 | -0.011827 |
| 4 1 1 1 | 1 12 4 3 | 19 68 | (-) 12473 | 0.017166 |
| 4 1 1 1 | 2 12 4 3 | 20 68 | (-) 12474 | 0.005995 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (+) 12476 | -0.009192 |
| 4 1 1 1 | 4 12 4 3 | 22 68 | (-) 12476 | 0.011278 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (+) 12477 | -0.008086 |
| 4 1 1 1 | 5 12 4 3 | 23 68 | (-) 12477 | 0.011368 |
| 4 1 1 1 | 3 13 2 3 | 9 69 | (-) 12517 | -0.007022 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (+) 12521 | -0.006352 |
| 4 1 1 1 | 1 13 3 3 | 13 69 | (-) 12521 | 0.007070 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.022859 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.028650 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (+) 14460 | -0.012928 |
| 4 1 1 1 | 2 21 2 4 | 8 105 | (-) 14460 | 0.016046 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.021692 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.027728 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (+) 14462 | -0.007966 |
| 4 1 1 1 | 4 21 2 4 | 10 105 | (-) 14462 | 0.010595 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (+) 14464 | -0.018629 |
| 4 1 1 1 | 6 21 2 4 | 12 105 | (-) 14464 | 0.021795 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (+) 14465 | -0.013424 |
| 4 1 1 1 | 1 21 3 4 | 13 105 | (-) 14465 | 0.018014 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (+) 14470 | 0.013504 |
| 4 1 1 1 | 6 21 3 4 | 18 105 | (-) 14470 | -0.015799 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (+) 14472 | -0.007269 |
| 4 1 1 1 | 2 21 4 4 | 20 105 | (-) 14472 | 0.009955 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (+) 14474 | -0.007912 |
| 4 1 1 1 | 4 21 4 4 | 22 105 | (-) 14474 | 0.009343 |
| 4 1 1 1 | 2 22 1 4 | 2 106 | (-) 14508 | 0.007274 |
| 4 1 1 1 | 3 22 1 4 | 3 106 | (-) 14509 | 0.015927 |
| 4 1 1 1 | 4 22 1 4 | 4 106 | (-) 14510 | -0.007114 |
| 4 1 1 1 | 3 24 3 4 | 15 108 | (+) 14629 | 0.006194 |
| 4 1 1 1 | 6 24 3 4 | 18 108 | (-) 14632 | 0.007022 |
| 4 1 1 1 | 4 24 4 4 | 22 108 | (-) 14636 | -0.007070 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.022859 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.028650 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (+) 12330 | 0.012928 |
| 3 1 2 1 | 14 9 1 3 | 38 65 | (-) 12330 | -0.016046 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.021692 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.027728 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (+) 12373 | 0.006194 |
| 3 1 2 1 | 3 10 1 3 | 27 66 | (-) 12373 | -0.009007 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (+) 12375 | -0.009765 |
| 3 1 2 1 | 5 10 1 3 | 29 66 | (-) 12375 | 0.011843 |
| 3 1 2 1 | 8 10 1 3 | 32 66 | (-) 12378 | -0.006067 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (+) 12379 | 0.010198 |
| 3 1 2 1 | 9 10 1 3 | 33 66 | (-) 12379 | -0.012155 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (+) 12482 | 0.006810 |
| 3 1 2 1 | 4 12 1 3 | 28 68 | (-) 12482 | -0.008314 |
| 3 1 2 1 | 12 21 1 4 | 36 105 | (-) 14488 | 0.009007 |
| 3 1 2 1 | 14 21 1 4 | 38 105 | (-) 14490 | -0.011843 |
| 3 1 2 1 | 7 24 1 4 | 31 108 | (-) 14645 | -0.006896 |
| 3 1 2 1 | 9 24 1 4 | 33 108 | (-) 14647 | 0.008872 |
| 3 1 2 1 | 13 24 1 4 | 37 108 | (-) 14651 | -0.009288 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (+) 12332 | 0.007966 |
| 2 1 3 1 | 1 9 1 3 | 40 65 | (-) 12332 | -0.010595 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (+) 12334 | 0.018629 |
| 2 1 3 1 | 3 9 1 3 | 42 65 | (-) 12334 | -0.021795 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (+) 12335 | 0.013424 |
| 2 1 3 1 | 4 9 1 3 | 43 65 | (-) 12335 | -0.018014 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (+) 12340 | -0.013504 |
| 2 1 3 1 | 9 9 1 3 | 48 65 | (-) 12340 | 0.015799 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (+) 12342 | 0.007269 |
| 2 1 3 1 | 11 9 1 3 | 50 65 | (-) 12342 | -0.009955 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (+) 12344 | 0.007912 |
| 2 1 3 1 | 13 9 1 3 | 52 65 | (-) 12344 | -0.009343 |
| 2 1 3 1 | 7 12 1 3 | 46 68 | (-) 12500 | 0.006896 |
| 2 1 3 1 | 9 12 1 3 | 48 68 | (-) 12502 | -0.008872 |
| 2 1 3 1 | 13 12 1 3 | 52 68 | (-) 12506 | 0.009288 |
| 2 1 3 1 | 1 20 1 4 | 40 104 | (-) 14438 | 0.007204 |
| 2 1 3 1 | 8 20 1 4 | 47 104 | (-) 14445 | -0.006633 |
| 2 1 3 1 | 2 21 1 4 | 41 105 | (-) 14493 | 0.006067 |
| 2 1 3 1 | 3 21 1 4 | 42 105 | (-) 14494 | 0.012155 |
| 2 1 3 1 | 12 21 1 4 | 51 105 | (-) 14503 | 0.011497 |
| 2 1 3 1 | 13 21 1 4 | 52 105 | (-) 14504 | 0.007090 |
| 2 1 3 1 | 14 21 1 4 | 53 105 | (-) 14505 | -0.015082 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (+) 14601 | -0.010978 |
| 2 1 3 1 | 2 23 1 4 | 41 107 | (-) 14601 | 0.016651 |
| 2 1 3 1 | 3 23 1 4 | 42 107 | (-) 14602 | -0.008659 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (+) 14603 | 0.011827 |
| 2 1 3 1 | 4 23 1 4 | 43 107 | (-) 14603 | -0.017166 |
| 2 1 3 1 | 5 23 1 4 | 44 107 | (-) 14604 | -0.005995 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (+) 14606 | 0.009192 |
| 2 1 3 1 | 7 23 1 4 | 46 107 | (-) 14606 | -0.011278 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (+) 14607 | 0.008086 |
| 2 1 3 1 | 8 23 1 4 | 47 107 | (-) 14607 | -0.011368 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (+) 14612 | -0.006810 |
| 2 1 3 1 | 13 23 1 4 | 52 107 | (-) 14612 | 0.008314 |
| 4 2 1 2 | 3 12 1 1 | 3 124 | (+) 15481 | 0.010198 |
| 4 2 1 2 | 4 12 1 1 | 4 124 | (+) 15482 | -0.006352 |
| 3 2 2 2 | 5 1 1 1 | 29 113 | (+) 14913 | -0.009765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.197771
Printed all double excitations greater than 0.005956
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 : -106.0692712456406923
Iter. 1: Coupled cluster CC3 energy : -106.0811171485236031
Iter. 2: Coupled cluster CC3 energy : -106.0800058325361448
Iter. 3: Coupled cluster CC3 energy : -106.0802664007224223
Iter. 4: Coupled cluster CC3 energy : -106.0804689099494311
Iter. 5: Coupled cluster CC3 energy : -106.0805187078463518
Iter. 6: Coupled cluster CC3 energy : -106.0805121425829469
Iter. 7: Coupled cluster CC3 energy : -106.0805275481856995
Iter. 8: Coupled cluster CC3 energy : -106.0805345072732280
Iter. 9: Coupled cluster CC3 energy : -106.0805321342493954
Iter. 10: Coupled cluster CC3 energy : -106.0805329773309751
Iter. 11: Coupled cluster CC3 energy : -106.0805330148325112
Iter. 12: Coupled cluster CC3 energy : -106.0805329576565725
Iter. 13: Coupled cluster CC3 energy : -106.0805330367991957
Iter. 14: Coupled cluster CC3 energy : -106.0805330718137469
Iter. 15: Coupled cluster CC3 energy : -106.0805330853781214
Iter. 16: Coupled cluster CC3 energy : -106.0805330909619784
CC3 energy converged to within 0.10D-07 is -106.080533090962
Final 2-norm of the CC vector function: 7.43185494D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0692712456
Total CC3 energy: -106.0805330910
+--------------------------------------------+
! 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= 0.250485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1431653442 3.8957271863
2 0.1949052687 5.3036421512
3 0.2487304229 6.7682991009
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.937367746771585
@@ 1 2 -105.885627822259323
@@ 1 3 -105.831802668110782
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2645 %
Double Excitation Contribution : 15.7355 %
||T1||/||T2|| : 2.3141
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 | | 0.733169 |
| 1 1 | 2 4 | 86 | | -0.218569 |
| 1 1 | 3 4 | 87 | | -0.443785 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.147306 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.117542 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.225127 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.080598 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.082345 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.098148 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.083577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.183591
Printed all double excitations greater than 0.079336
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3155 %
Double Excitation Contribution : 12.6845 %
||T1||/||T2|| : 2.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.824567 |
| 1 1 | 3 4 | 87 | | -0.243041 |
| 1 1 | 4 4 | 88 | | 0.295025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.143437 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092883 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.093987 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.115829 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.093414 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.126788 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.074083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.186885
Printed all double excitations greater than 0.071231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8353 %
Double Excitation Contribution : 11.1647 %
||T1||/||T2|| : 2.8208
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 | | 0.528291 |
| 1 1 | 3 4 | 87 | | 0.694254 |
| 1 1 | 4 4 | 88 | | 0.261348 |
| 1 1 | 7 4 | 91 | | 0.206490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.116794 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.094601 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.079129 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.129170 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.093975 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.067015 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.113794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188505
Printed all double excitations greater than 0.066827
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= 0.248730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143172 3.895900
2 0.194909 5.303739
3 0.248734 6.768400
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.831798975033323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2648 %
Double Excitation Contribution : 15.7352 %
||T1||/||T2|| : 2.3141
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 | | 0.733173 |
| 1 1 | 2 4 | 86 | | -0.218559 |
| 1 1 | 3 4 | 87 | | -0.443786 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.147294 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.117534 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.225130 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.080598 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.082340 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.098147 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.083584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9478
Printed all single excitations greater than 0.183592
Printed all double excitations greater than 0.079335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3155 %
Double Excitation Contribution : 12.6845 %
||T1||/||T2|| : 2.6237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.824570 |
| 1 1 | 3 4 | 87 | | -0.243035 |
| 1 1 | 4 4 | 88 | | 0.295027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.143439 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092880 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.093988 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.115829 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.093415 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.126789 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.074083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.186885
Printed all double excitations greater than 0.071231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.7684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8399 %
Double Excitation Contribution : 11.1601 %
||T1||/||T2|| : 2.8214
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 | | 0.528329 |
| 1 1 | 3 4 | 87 | | 0.694265 |
| 1 1 | 4 4 | 88 | | 0.261345 |
| 1 1 | 7 4 | 91 | | 0.206473 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.116744 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.094580 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.079112 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | 0.129142 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | 3915 | 0.093956 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | 4092 | 0.067002 |
| 1 1 1 1 | 7 3 4 4 | 91 87 | 4182 | 0.113780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.188510
Printed all double excitations greater than 0.066813
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= 0.194909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143302 3.899456
2 0.194998 5.306157
Converged root to diff. -0.000089 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.885535419633996
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5023 %
Double Excitation Contribution : 15.4977 %
||T1||/||T2|| : 2.3351
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 | | 0.734149 |
| 1 1 | 2 4 | 86 | | -0.219103 |
| 1 1 | 3 4 | 87 | | -0.444291 |
| 1 1 | 4 4 | 88 | | -0.183925 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.145734 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.116386 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.223043 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.079812 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.082031 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.097462 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.082971 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9655
Printed all single excitations greater than 0.183850
Printed all double excitations greater than 0.078734
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5199 %
Double Excitation Contribution : 12.4801 %
||T1||/||T2|| : 2.6482
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.825550 |
| 1 1 | 3 4 | 87 | | -0.243353 |
| 1 1 | 4 4 | 88 | | 0.295178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.141686 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.091829 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.092966 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | 3827 | 0.114553 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.092447 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | 0.125991 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.073516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.187104
Printed all double excitations greater than 0.070654
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143422 3.902725
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.143422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.143422 3.902716
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 -105.937110919757600
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7077 %
Double Excitation Contribution : 15.2923 %
||T1||/||T2|| : 2.3536
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 | | 0.734972 |
| 1 1 | 2 4 | 86 | | -0.219367 |
| 1 1 | 3 4 | 87 | | -0.444838 |
| 1 1 | 4 4 | 88 | | -0.184339 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.144368 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.115336 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.221254 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.079137 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | 0.081738 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | 4180 | 0.096876 |
| 1 1 1 1 | 3 3 4 4 | 87 87 | 3828 | -0.082458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.184074
Printed all double excitations greater than 0.078211
--------------------------
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= 0.242214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1015907616 2.7644252472
2 0.1899838249 5.1697228534
3 0.2413104335 6.5663909187
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -105.978942329320802
@@ 1 2 -105.890549266049049
@@ 1 3 -105.839222657504280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2468 % / 0.9600 %
||T1||/||T2|| : 9.0478
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 | | 0.701700 |
| 1 1 | 2 4 | 86 | | -0.264581 |
| 1 1 | 3 4 | 87 | | -0.558039 |
| 1 1 | 4 4 | 88 | | -0.215208 |
| 1 1 | 7 4 | 91 | | -0.226041 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034910 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023771 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.023058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3258 %
Double Excitation Contribution (+/-): 0.3120 % / 3.3622 %
||T1||/||T2|| : 5.1202
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.837081 |
| 1 1 | 3 4 | 87 | | -0.294159 |
| 1 1 | 4 4 | 88 | | 0.313840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092054 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.089048 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046999 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.042973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9770 %
Double Excitation Contribution (+/-): 0.3046 % / 3.7184 %
||T1||/||T2|| : 4.8844
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 | | 0.655453 |
| 1 1 | 3 4 | 87 | | 0.645755 |
| 1 1 | 4 4 | 88 | | 0.212611 |
| 1 1 | 7 4 | 91 | | 0.242719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.042955 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.128731 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.046275 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.041609 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.059512 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.042462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040115
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= 0.241310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101588 2.764340
2 0.189978 5.169567
3 0.241304 6.566228
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -105.839228642610948
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7932 %
Double Excitation Contribution (+/-): 0.2468 % / 0.9600 %
||T1||/||T2|| : 9.0478
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 | | 0.701704 |
| 1 1 | 2 4 | 86 | | -0.264576 |
| 1 1 | 3 4 | 87 | | -0.558037 |
| 1 1 | 4 4 | 88 | | -0.215205 |
| 1 1 | 7 4 | 91 | | -0.226040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034910 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023771 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.023058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198790
Printed all double excitations greater than 0.021971
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3258 %
Double Excitation Contribution (+/-): 0.3120 % / 3.3622 %
||T1||/||T2|| : 5.1203
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.837083 |
| 1 1 | 3 4 | 87 | | -0.294153 |
| 1 1 | 4 4 | 88 | | 0.313842 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.092054 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.089048 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046999 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.042973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.196291
Printed all double excitations greater than 0.038336
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.5662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9770 %
Double Excitation Contribution (+/-): 0.3046 % / 3.7184 %
||T1||/||T2|| : 4.8844
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 | | 0.655446 |
| 1 1 | 3 4 | 87 | | 0.645761 |
| 1 1 | 4 4 | 88 | | 0.212613 |
| 1 1 | 7 4 | 91 | | 0.242722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.042955 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | (-) 3826 | 0.128731 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.046275 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.041609 |
| 1 1 1 1 | 7 1 4 4 | 91 85 | (-) 4180 | 0.059511 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | 0.042462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.195936
Printed all double excitations greater than 0.040115
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= 0.189978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101529 2.762747
2 0.190001 5.170181
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -105.890532418304517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8018 %
Double Excitation Contribution (+/-): 0.2450 % / 0.9532 %
||T1||/||T2|| : 9.0808
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 | | 0.701813 |
| 1 1 | 2 4 | 86 | | -0.264532 |
| 1 1 | 3 4 | 87 | | -0.558073 |
| 1 1 | 4 4 | 88 | | -0.215137 |
| 1 1 | 7 4 | 91 | | -0.225994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034681 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023724 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.022919 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198798
Printed all double excitations greater than 0.021892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.1702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3895 %
Double Excitation Contribution (+/-): 0.3081 % / 3.3024 %
||T1||/||T2|| : 5.1669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 4 | 86 | | 0.837286 |
| 1 1 | 3 4 | 87 | | -0.294442 |
| 1 1 | 4 4 | 88 | | 0.313883 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.090898 |
| 1 1 1 1 | 3 2 4 4 | 87 86 | (-) 3827 | 0.088035 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.046706 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.042587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196356
Printed all double excitations greater than 0.038003
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101529
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101429 2.760023
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.101429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.101429 2.760014
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -105.979104437023764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8160 %
Double Excitation Contribution (+/-): 0.2422 % / 0.9418 %
||T1||/||T2|| : 9.1355
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 | | 0.701935 |
| 1 1 | 2 4 | 86 | | -0.264460 |
| 1 1 | 3 4 | 87 | | -0.558163 |
| 1 1 | 4 4 | 88 | | -0.215002 |
| 1 1 | 7 4 | 91 | | -0.225992 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | 0.034294 |
| 1 1 1 1 | 12 1 4 4 | 96 85 | (-) 4645 | -0.023634 |
| 1 1 1 1 | 6 3 4 4 | 90 87 | (-) 4092 | -0.022677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198812
Printed all double excitations greater than 0.021763
*******************************************************************************
--------------------------
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= 0.331729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891722892 5.1476398424
2 0.2758397411 7.5059811748
3 0.3301963712 8.9851003224
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.891360801796282
@@ 2 2 -105.804693349886350
@@ 2 3 -105.750336719727486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9381 %
Double Excitation Contribution : 14.0619 %
||T1||/||T2|| : 2.4721
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 | | 0.796491 |
| 2 1 | 2 4 | 47 | | -0.455647 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095066 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.167748 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.092440 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.154707 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.105939 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.086358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.185406
Printed all double excitations greater than 0.074999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0479 %
Double Excitation Contribution : 13.9521 %
||T1||/||T2|| : 2.4834
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 | | 0.458766 |
| 2 1 | 2 4 | 47 | | 0.766659 |
| 2 1 | 4 4 | 49 | | -0.217892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082865 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152752 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086902 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.096437 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.085709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0091 %
Double Excitation Contribution : 12.9909 %
||T1||/||T2|| : 2.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.917374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.177484 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.102691 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.159120 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.122816 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.088281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.186557
Printed all double excitations greater than 0.072086
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= 0.330196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189179 5.147813
2 0.275845 7.506134
3 0.330201 8.985213
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.750332582817919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9381 %
Double Excitation Contribution : 14.0619 %
||T1||/||T2|| : 2.4721
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 | | 0.796488 |
| 2 1 | 2 4 | 47 | | -0.455651 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095067 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.167748 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.092439 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.154706 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.105939 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.086358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.185406
Printed all double excitations greater than 0.074998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0479 %
Double Excitation Contribution : 13.9521 %
||T1||/||T2|| : 2.4834
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 | | 0.458769 |
| 2 1 | 2 4 | 47 | | 0.766658 |
| 2 1 | 4 4 | 49 | | -0.217891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082864 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152751 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086901 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.096438 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.085709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0091 %
Double Excitation Contribution : 12.9909 %
||T1||/||T2|| : 2.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.917374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.177484 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.102691 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | 6761 | 0.159120 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | 0.122816 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.088281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.186557
Printed all double excitations greater than 0.072086
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= 0.275845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189270 5.150301
2 0.275930 7.508441
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.804602967526506
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1841 %
Double Excitation Contribution : 13.8159 %
||T1||/||T2|| : 2.4976
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 | | 0.797709 |
| 2 1 | 2 4 | 47 | | -0.456169 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.094122 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.088970 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.165616 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.091359 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.152927 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.105228 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.085615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185671
Printed all double excitations greater than 0.074340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2784 %
Double Excitation Contribution : 13.7216 %
||T1||/||T2|| : 2.5075
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 | | 0.459458 |
| 2 1 | 2 4 | 47 | | 0.767668 |
| 2 1 | 4 4 | 49 | | -0.218092 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.156267 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082018 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.151432 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.092903 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086342 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.095010 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.084469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.185772
Printed all double excitations greater than 0.074085
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189406 5.153986
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189405 5.153974
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.891128007508783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5280 %
Double Excitation Contribution : 13.4720 %
||T1||/||T2|| : 2.5343
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 | | 0.799463 |
| 2 1 | 2 4 | 47 | | -0.456805 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.092761 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.087855 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.162640 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.089846 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | 0.150425 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | 0.104219 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.084556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186041
Printed all double excitations greater than 0.073408
*******************************************************************************
--------------------------
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= 0.328399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870771035 5.0906269398
2 0.2731127919 7.4317771138
3 0.3280593816 8.9269498777
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -105.893455987479442
@@ 2 2 -105.807420299034774
@@ 2 3 -105.752473709314174
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0004 %
Double Excitation Contribution (+/-): 0.2970 % / 3.7025 %
||T1||/||T2|| : 4.8993
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 | | 0.826406 |
| 2 1 | 2 4 | 47 | | -0.501255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048115 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045868 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.085542 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047066 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.078957 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054863 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0402 %
Double Excitation Contribution (+/-): 0.3012 % / 3.6586 %
||T1||/||T2|| : 4.9248
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 | | 0.505737 |
| 2 1 | 2 4 | 47 | | 0.792266 |
| 2 1 | 4 4 | 49 | | -0.248781 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077915 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042047 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072435 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.054714 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.049745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution (+/-): 0.2889 % / 3.4160 %
||T1||/||T2|| : 5.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.964618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.091998 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051221 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.083657 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.060733 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
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= 0.328059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187075 5.090564
2 0.273111 7.431717
3 0.328057 8.926896
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.752475703983492
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0004 %
Double Excitation Contribution (+/-): 0.2970 % / 3.7025 %
||T1||/||T2|| : 4.8993
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 | | 0.826408 |
| 2 1 | 2 4 | 47 | | -0.501253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048114 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045867 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.085542 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.047066 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.078957 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054863 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0402 %
Double Excitation Contribution (+/-): 0.3012 % / 3.6586 %
||T1||/||T2|| : 4.9248
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 | | 0.505734 |
| 2 1 | 2 4 | 47 | | 0.792268 |
| 2 1 | 4 4 | 49 | | -0.248782 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077916 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042048 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072436 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.054713 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.049745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution (+/-): 0.2889 % / 3.4160 %
||T1||/||T2|| : 5.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 4 | 48 | | 0.964618 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.091998 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.051221 |
| 1 1 2 1 | 27 16 1 3 | 87 72 | (-) 6761 | -0.083657 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | -0.060733 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | (-) 6765 | -0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
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= 0.273111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187131 5.092091
2 0.273170 7.433345
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.807362668746251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0808 %
Double Excitation Contribution (+/-): 0.2928 % / 3.6264 %
||T1||/||T2|| : 4.9513
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 | | 0.826666 |
| 2 1 | 2 4 | 47 | | -0.501590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047485 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045376 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.084282 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.046415 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.077933 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.054439 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1142 %
Double Excitation Contribution (+/-): 0.2967 % / 3.5891 %
||T1||/||T2|| : 4.9734
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 | | 0.506270 |
| 2 1 | 2 4 | 47 | | 0.792373 |
| 2 1 | 4 4 | 49 | | -0.248785 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.076973 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.041571 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.071620 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048167 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.041684 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.053909 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.049099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039425
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187224 5.094628
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -105.893308941589126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1935 %
Double Excitation Contribution (+/-): 0.2869 % / 3.5196 %
||T1||/||T2|| : 5.0270
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 | | 0.827112 |
| 2 1 | 2 4 | 47 | | -0.501913 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.046580 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044649 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.082533 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.045514 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | (-) 6477 | -0.076483 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | -0.053839 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.043268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039020
*******************************************************************************
--------------------------
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= 0.331729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1891722892 5.1476398424
2 0.2758397411 7.5059811748
3 0.3301963712 8.9851003224
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.891360801796282
@@ 3 2 -105.804693349886364
@@ 3 3 -105.750336719727500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9381 %
Double Excitation Contribution : 14.0619 %
||T1||/||T2|| : 2.4721
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 | | 0.796491 |
| 3 1 | 2 4 | 47 | | -0.455647 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095066 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.167748 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.092440 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.154707 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.105939 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.086358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.185406
Printed all double excitations greater than 0.074999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0479 %
Double Excitation Contribution : 13.9521 %
||T1||/||T2|| : 2.4834
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 | | 0.458766 |
| 3 1 | 2 4 | 47 | | 0.766659 |
| 3 1 | 4 4 | 49 | | -0.217892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082865 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152752 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086902 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.096437 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.085709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0091 %
Double Excitation Contribution : 12.9909 %
||T1||/||T2|| : 2.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.917374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.177484 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.102691 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.159120 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.122816 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.088281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.186557
Printed all double excitations greater than 0.072086
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= 0.330196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189179 5.147813
2 0.275845 7.506134
3 0.330201 8.985213
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.750332582817947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.9381 %
Double Excitation Contribution : 14.0619 %
||T1||/||T2|| : 2.4721
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 | | 0.796488 |
| 3 1 | 2 4 | 47 | | -0.455651 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.095067 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.089729 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.167748 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.092439 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.154706 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.105939 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.086358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.185406
Printed all double excitations greater than 0.074998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0479 %
Double Excitation Contribution : 13.9521 %
||T1||/||T2|| : 2.4834
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 | | 0.458769 |
| 3 1 | 2 4 | 47 | | 0.766658 |
| 3 1 | 4 4 | 49 | | -0.217891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.157936 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082864 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.152751 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.093401 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086901 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.096438 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.085709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.185524
Printed all double excitations greater than 0.074705
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9852 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0091 %
Double Excitation Contribution : 12.9909 %
||T1||/||T2|| : 2.5880
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.917374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | 6770 | -0.077494 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.177484 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.102691 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | 6761 | 0.159120 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | 0.122816 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.088281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.186557
Printed all double excitations greater than 0.072086
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= 0.275845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189270 5.150301
2 0.275930 7.508441
Converged root to diff. -0.000085 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.804602967526520
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1841 %
Double Excitation Contribution : 13.8159 %
||T1||/||T2|| : 2.4976
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 | | 0.797709 |
| 3 1 | 2 4 | 47 | | -0.456169 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.094122 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.088970 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.165616 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.091359 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.152927 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.105228 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.085615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9689
Printed all single excitations greater than 0.185671
Printed all double excitations greater than 0.074340
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2784 %
Double Excitation Contribution : 13.7216 %
||T1||/||T2|| : 2.5075
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 | | 0.459458 |
| 3 1 | 2 4 | 47 | | 0.767668 |
| 3 1 | 4 4 | 49 | | -0.218092 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.156267 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.082018 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.151432 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | 0.092903 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.086342 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.095010 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.084469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.185772
Printed all double excitations greater than 0.074085
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189270
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189406 5.153986
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.189406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.189405 5.153974
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.891128007508783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5280 %
Double Excitation Contribution : 13.4720 %
||T1||/||T2|| : 2.5343
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 | | 0.799463 |
| 3 1 | 2 4 | 47 | | -0.456805 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | 0.092761 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | -0.087855 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.162640 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.089846 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | 0.150425 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | 0.104219 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.084556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.186041
Printed all double excitations greater than 0.073408
*******************************************************************************
--------------------------
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= 0.328399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870771035 5.0906269398
2 0.2731127919 7.4317771138
3 0.3280593816 8.9269498777
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -105.893455987479442
@@ 3 2 -105.807420299034789
@@ 3 3 -105.752473709314188
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0004 %
Double Excitation Contribution (+/-): 0.2970 % / 3.7025 %
||T1||/||T2|| : 4.8993
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 | | 0.826406 |
| 3 1 | 2 4 | 47 | | -0.501255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048115 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045868 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.085542 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047066 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.078957 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054863 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4318 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0402 %
Double Excitation Contribution (+/-): 0.3012 % / 3.6586 %
||T1||/||T2|| : 4.9248
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 | | 0.505737 |
| 3 1 | 2 4 | 47 | | 0.792266 |
| 3 1 | 4 4 | 49 | | -0.248781 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077915 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042047 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072435 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.054714 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.049745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution (+/-): 0.2889 % / 3.4160 %
||T1||/||T2|| : 5.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.964618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.091998 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051221 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.083657 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.060733 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
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= 0.328059
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187075 5.090564
2 0.273111 7.431717
3 0.328057 8.926896
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.752475703983521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0004 %
Double Excitation Contribution (+/-): 0.2970 % / 3.7025 %
||T1||/||T2|| : 4.8993
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 | | 0.826408 |
| 3 1 | 2 4 | 47 | | -0.501253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.048114 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045867 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.085542 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.047066 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.078957 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054863 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.044324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.195960
Printed all double excitations greater than 0.039998
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4317 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0402 %
Double Excitation Contribution (+/-): 0.3012 % / 3.6586 %
||T1||/||T2|| : 4.9248
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 | | 0.505734 |
| 3 1 | 2 4 | 47 | | 0.792268 |
| 3 1 | 4 4 | 49 | | -0.248782 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.077916 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.042048 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.072436 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048491 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.042019 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.054713 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.049745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196000
Printed all double excitations greater than 0.039798
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2951 %
Double Excitation Contribution (+/-): 0.2889 % / 3.4160 %
||T1||/||T2|| : 5.0982
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 4 | 48 | | 0.964618 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 1 3 | 2 73 | (-) 6770 | 0.039205 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.091998 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.051221 |
| 1 1 3 1 | 21 16 1 3 | 87 72 | (-) 6761 | -0.083657 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | -0.060733 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | (-) 6765 | -0.046697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.196260
Printed all double excitations greater than 0.038496
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= 0.273111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187131 5.092091
2 0.273170 7.433345
Converged root to diff. -0.000060 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.807362668746265
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0808 %
Double Excitation Contribution (+/-): 0.2928 % / 3.6264 %
||T1||/||T2|| : 4.9513
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 | | 0.826666 |
| 3 1 | 2 4 | 47 | | -0.501590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.047485 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.045376 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.084282 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.046415 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.077933 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.054439 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.043899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.196042
Printed all double excitations greater than 0.039594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1142 %
Double Excitation Contribution (+/-): 0.2967 % / 3.5891 %
||T1||/||T2|| : 4.9734
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 | | 0.506270 |
| 3 1 | 2 4 | 47 | | 0.792373 |
| 3 1 | 4 4 | 49 | | -0.248785 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.076973 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.041571 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | -0.071620 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | -0.048167 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | (-) 6623 | -0.041684 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.053909 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.049099 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.196076
Printed all double excitations greater than 0.039425
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.187131
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.187224 5.094628
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -105.893308941589126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1935 %
Double Excitation Contribution (+/-): 0.2869 % / 3.5196 %
||T1||/||T2|| : 5.0270
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 | | 0.827112 |
| 3 1 | 2 4 | 47 | | -0.501913 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | -0.046580 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | (-) 6619 | 0.044649 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.082533 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.045514 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | (-) 6477 | -0.076483 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | -0.053839 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.043268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196157
Printed all double excitations greater than 0.039020
*******************************************************************************
--------------------------
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= 0.575874
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3248964339 8.8408816909
2 0.5573896615 15.1673442344
3 0.5595020479 15.2248251914
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.755636657076863
@@ 4 2 -105.523143429438036
@@ 4 3 -105.521031043072682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6483 %
Double Excitation Contribution : 14.3517 %
||T1||/||T2|| : 2.4429
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.919040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.099699 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.195388 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.106921 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.179781 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.120306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185093
Printed all double excitations greater than 0.075767
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.2002 %
Double Excitation Contribution : 16.7998 %
||T1||/||T2|| : 2.2254
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 | | 0.556144 |
| 2 3 | 2 1 | 41 | | -0.310413 |
| 3 2 | 1 1 | 25 | | 0.556144 |
| 3 2 | 2 1 | 26 | | -0.310413 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.135935 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.124492 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.135935 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.124492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.182428
Printed all double excitations greater than 0.081975
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4010 %
Double Excitation Contribution : 16.5990 %
||T1||/||T2|| : 2.2415
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 | | 0.561050 |
| 2 3 | 2 1 | 41 | | -0.304205 |
| 3 2 | 1 1 | 25 | | -0.561050 |
| 3 2 | 2 1 | 26 | | 0.304205 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.137319 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.125776 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.137319 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.125776 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9402
Printed all single excitations greater than 0.182648
Printed all double excitations greater than 0.081484
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= 0.559502
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324927 8.841702
2 0.557713 15.176141
3 0.559826 15.233654
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= 0.559826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324925 8.841662
2 0.557709 15.176041
3 0.559818 15.233428
Converged root to diff. 0.000008 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.520714885657455
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8417 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7367 %
Double Excitation Contribution : 14.2633 %
||T1||/||T2|| : 2.4517
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.919516 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.099419 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.194531 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.106494 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.179105 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.120036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185188
Printed all double excitations greater than 0.075534
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4400 %
Double Excitation Contribution : 16.5600 %
||T1||/||T2|| : 2.2447
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 | | 0.556738 |
| 2 3 | 2 1 | 41 | | -0.311121 |
| 3 2 | 1 1 | 25 | | 0.556738 |
| 3 2 | 2 1 | 26 | | -0.311121 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.134270 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.123166 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.134270 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.123166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.182691
Printed all double excitations greater than 0.081388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.6403 %
Double Excitation Contribution : 16.3597 %
||T1||/||T2|| : 2.2611
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 | | 0.561640 |
| 2 3 | 2 1 | 41 | | -0.304926 |
| 3 2 | 1 1 | 25 | | -0.561640 |
| 3 2 | 2 1 | 26 | | 0.304926 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.135659 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.124449 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | 0.135659 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | -0.124449 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.182910
Printed all double excitations greater than 0.080894
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= 0.557709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.324934 8.841892
2 0.557741 15.176909
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.522791932491614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7447 %
Double Excitation Contribution : 14.2553 %
||T1||/||T2|| : 2.4525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.919559 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.099400 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.194460 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.106458 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.179049 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.120012 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.185197
Printed all double excitations greater than 0.075512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1769 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4653 %
Double Excitation Contribution : 16.5347 %
||T1||/||T2|| : 2.2468
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 | | 0.556813 |
| 2 3 | 2 1 | 41 | | -0.311185 |
| 3 2 | 1 1 | 25 | | 0.556813 |
| 3 2 | 2 1 | 26 | | -0.311185 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | 14459 | -0.134094 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | 14461 | 0.123026 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | 12329 | -0.134094 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | 12331 | 0.123026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.182719
Printed all double excitations greater than 0.081326
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.324934
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325271 8.851078
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325271
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325270 8.851052
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.755262893233251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7880 %
Double Excitation Contribution : 13.2120 %
||T1||/||T2|| : 2.5630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.925127 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.095938 |
| 4 1 1 1 | 6 22 1 2 | 6 50 | 11488 | -0.073710 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.184254 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.101323 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | 0.170870 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.116689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.186320
Printed all double excitations greater than 0.072697
*******************************************************************************
--------------------------
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= 0.575675
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3254325447 8.8554700079
2 0.5552818396 15.1099874834
3 0.5589874569 15.2108224585
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.755100546276012
@@ 4 2 -105.525251251317229
@@ 4 3 -105.521545634053325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6916 %
Double Excitation Contribution (+/-): 0.3318 % / 3.9766 %
||T1||/||T2|| : 4.7128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.971599 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.052795 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.102939 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.056190 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.094775 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.063523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195644
Printed all double excitations greater than 0.041513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1205 %
Double Excitation Contribution (+/-): 3.3662 % / 4.5133 %
||T1||/||T2|| : 3.4192
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 | | -0.574550 |
| 2 3 | 2 1 | 41 | | 0.339401 |
| 3 2 | 1 1 | 25 | | -0.574550 |
| 3 2 | 2 1 | 26 | | 0.339401 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.068242 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.070312 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.060770 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.064430 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.068242 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.070312 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.060770 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.064430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.191959
Printed all double excitations greater than 0.056141
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8817 %
Double Excitation Contribution (+/-): 3.4608 % / 4.6575 %
||T1||/||T2|| : 3.3642
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 | | -0.587348 |
| 2 3 | 2 1 | 41 | | 0.321557 |
| 3 2 | 1 1 | 25 | | 0.587348 |
| 3 2 | 2 1 | 26 | | -0.321557 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.070157 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.072070 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.062467 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.065993 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.070157 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.072070 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.062467 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.065993 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191710
Printed all double excitations greater than 0.056985
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= 0.558987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325453 8.856020
2 0.555597 15.118558
3 0.559318 15.219816
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= 0.559318
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325455 8.856089
2 0.555601 15.118662
3 0.559322 15.219920
Converged root to diff. -0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.521211294948657
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8561 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7215 %
Double Excitation Contribution (+/-): 0.3298 % / 3.9487 %
||T1||/||T2|| : 4.7300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.971752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.052661 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.102432 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.055927 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.094393 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.063354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195675
Printed all double excitations greater than 0.041369
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2725 %
Double Excitation Contribution (+/-): 3.2850 % / 4.4424 %
||T1||/||T2|| : 3.4555
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 | | -0.574763 |
| 2 3 | 2 1 | 41 | | 0.339975 |
| 3 2 | 1 1 | 25 | | -0.574763 |
| 3 2 | 2 1 | 26 | | 0.339975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.067150 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.069414 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.059906 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.063701 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.067150 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.069414 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.059906 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.063701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192117
Printed all double excitations greater than 0.055597
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0372 %
Double Excitation Contribution (+/-): 3.3773 % / 4.5855 %
||T1||/||T2|| : 3.3998
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 | | -0.587630 |
| 2 3 | 2 1 | 41 | | 0.322099 |
| 3 2 | 1 1 | 25 | | 0.587630 |
| 3 2 | 2 1 | 26 | | -0.322099 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.069040 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.071153 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.061584 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.065250 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | -0.069040 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | 0.071153 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | 0.061584 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | -0.065250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.191872
Printed all double excitations greater than 0.056437
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= 0.555601
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325468 8.856447
2 0.555652 15.120054
Converged root to diff. -0.000051 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.524881321113611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7273 %
Double Excitation Contribution (+/-): 0.3295 % / 3.9432 %
||T1||/||T2|| : 4.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.971782 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.052621 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.102341 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.055882 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.094312 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.063324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.195681
Printed all double excitations greater than 0.041341
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3013 %
Double Excitation Contribution (+/-): 3.2708 % / 4.4279 %
||T1||/||T2|| : 3.4625
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 | | -0.574839 |
| 2 3 | 2 1 | 41 | | 0.340047 |
| 3 2 | 1 1 | 25 | | -0.574839 |
| 3 2 | 2 1 | 26 | | 0.340047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 21 2 4 | 7 105 | (+) 14459 | 0.066944 |
| 4 1 1 1 | 1 21 2 4 | 7 105 | (-) 14459 | -0.069231 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (+) 14461 | -0.059750 |
| 4 1 1 1 | 3 21 2 4 | 9 105 | (-) 14461 | 0.063554 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (+) 12329 | 0.066944 |
| 3 1 2 1 | 13 9 1 3 | 37 65 | (-) 12329 | -0.069231 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (+) 12331 | -0.059750 |
| 3 1 2 1 | 15 9 1 3 | 39 65 | (-) 12331 | 0.063554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.192147
Printed all double excitations greater than 0.055493
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325468
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325756 8.864280
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.325756
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.325758 8.864330
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.754774963465238
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0801 %
Double Excitation Contribution (+/-): 0.3090 % / 3.6109 %
||T1||/||T2|| : 4.9508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.973548 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.050596 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.096308 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.052800 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.089417 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.061350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.196041
Printed all double excitations greater than 0.039597
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -105.7344782808
Total MP2 energy: -106.0701186342
Total CC2 energy: -106.0779954203
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1387291 | 3.77501 | 30447.528 | 90.30 |
| ^1A1 | 2 | 0.1761001 | 4.79193 | 38649.509 | 90.20 |
| ^1A1 | 3 | 0.2296637 | 6.24947 | 50405.363 | 91.35 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0970830 | 2.64176 | 21307.252 | 98.91 |
| ^3A1 | 2 | 0.1737995 | 4.72932 | 38144.576 | 97.14 |
| ^3A1 | 3 | 0.2204867 | 5.99975 | 48391.229 | 96.72 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1710198 | 4.65369 | 37534.505 | 89.02 |
| ^1B1 | 2 | 0.2570640 | 6.99507 | 56419.022 | 89.01 |
| ^1B1 | 3 | 0.3160675 | 8.60063 | 69368.795 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1709626 | 4.65213 | 37521.960 | 96.97 |
| ^3B1 | 2 | 0.2553277 | 6.94782 | 56037.952 | 96.93 |
| ^3B1 | 3 | 0.3157546 | 8.59212 | 69300.117 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1710198 | 4.65369 | 37534.505 | 89.02 |
| ^1B2 | 2 | 0.2570640 | 6.99507 | 56419.022 | 89.01 |
| ^1B2 | 3 | 0.3160675 | 8.60063 | 69368.795 | 90.42 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1709626 | 4.65213 | 37521.960 | 96.97 |
| ^3B2 | 2 | 0.2553277 | 6.94782 | 56037.952 | 96.93 |
| ^3B2 | 3 | 0.3157546 | 8.59212 | 69300.117 | 97.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3096100 | 8.42492 | 67951.547 | 90.11 |
| ^1A2 | 2 | 0.5188246 | 14.11794 | 113868.846 | 88.49 |
| ^1A2 | 3 | 0.5201578 | 14.15421 | 114161.443 | 88.51 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3115848 | 8.47865 | 68384.969 | 97.15 |
| ^3A2 | 2 | 0.5178275 | 14.09080 | 113649.994 | 95.02 |
| ^3A2 | 3 | 0.5202899 | 14.15781 | 114190.429 | 94.90 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9392662722
2 ^1A1 -105.9018952976
3 ^1A1 -105.8483316861
1 ^3A1 -105.9809124375
2 ^3A1 -105.9041959418
3 ^3A1 -105.8575087566
1 ^1B1 -105.9069756317
2 ^1B1 -105.8209314378
3 ^1B1 -105.7619279313
1 ^3B1 -105.9070327917
2 ^3B1 -105.8226677218
3 ^3B1 -105.7622408493
1 ^1B2 -105.9069756317
2 ^1B2 -105.8209314378
3 ^1B2 -105.7619279313
1 ^3B2 -105.9070327917
2 ^3B2 -105.8226677218
3 ^3B2 -105.7622408493
1 ^1A2 -105.7683853881
2 ^1A2 -105.5591707765
3 ^1A2 -105.5578376090
1 ^3A2 -105.7664105738
2 ^3A2 -105.5601679427
3 ^3A2 -105.5577055362
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0779954203
Total CCSD energy: -106.0692712456
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1484022 | 4.03823 | 32570.513 | 90.95 |
| ^1A1 | 2 | 0.1971890 | 5.36579 | 43277.993 | 92.87 |
| ^1A1 | 3 | 0.2504853 | 6.81605 | 54975.166 | 93.51 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0965418 | 2.62704 | 21188.473 | 99.12 |
| ^3A1 | 2 | 0.1896465 | 5.16054 | 41622.587 | 98.05 |
| ^3A1 | 3 | 0.2422141 | 6.59098 | 53159.852 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1909723 | 5.19662 | 41913.567 | 92.34 |
| ^1B1 | 2 | 0.2776232 | 7.55451 | 60931.259 | 92.27 |
| ^1B1 | 3 | 0.3317287 | 9.02680 | 72806.043 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1875707 | 5.10406 | 41167.015 | 97.95 |
| ^3B1 | 2 | 0.2737536 | 7.44921 | 60081.968 | 97.92 |
| ^3B1 | 3 | 0.3283986 | 8.93618 | 72075.169 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1909723 | 5.19662 | 41913.567 | 92.34 |
| ^1B2 | 2 | 0.2776232 | 7.55451 | 60931.259 | 92.27 |
| ^1B2 | 3 | 0.3317287 | 9.02680 | 72806.043 | 92.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1875707 | 5.10406 | 41167.015 | 97.95 |
| ^3B2 | 2 | 0.2737536 | 7.44921 | 60081.968 | 97.92 |
| ^3B2 | 3 | 0.3283986 | 8.93618 | 72075.169 | 97.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3265839 | 8.88680 | 71676.880 | 92.56 |
| ^1A2 | 2 | 0.5738528 | 15.61533 | 125946.128 | 94.02 |
| ^1A2 | 3 | 0.5758744 | 15.67034 | 126389.810 | 94.19 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3264853 | 8.88412 | 71655.249 | 97.90 |
| ^3A2 | 2 | 0.5708650 | 15.53403 | 125290.393 | 97.85 |
| ^3A2 | 3 | 0.5756745 | 15.66490 | 126345.952 | 97.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9208690685
2 ^1A1 -105.8720821977
3 ^1A1 -105.8187859548
1 ^3A1 -105.9727294577
2 ^3A1 -105.8796247848
3 ^3A1 -105.8270571352
1 ^1B1 -105.8782989830
2 ^1B1 -105.7916480007
3 ^1B1 -105.7375425029
1 ^3B1 -105.8817005219
2 ^3B1 -105.7955176545
3 ^3B1 -105.7408726070
1 ^1B2 -105.8782989830
2 ^1B2 -105.7916480007
3 ^1B2 -105.7375425029
1 ^3B2 -105.8817005219
2 ^3B2 -105.7955176545
3 ^3B2 -105.7408726070
1 ^1A2 -105.7426873481
2 ^1A2 -105.4954184595
3 ^1A2 -105.4933968925
1 ^3A2 -105.7427859034
2 ^3A2 -105.4984062064
3 ^3A2 -105.4935967240
Total SCF energy: -105.7344782808
Total RSTAR energy: -106.0692712456
Total CC3 energy: -106.0805330910
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1434222 | 3.90272 | 31477.528 | 84.71 |
| ^1A1 | 2 | 0.1949977 | 5.30616 | 42797.042 | 87.52 |
| ^1A1 | 3 | 0.2487341 | 6.76840 | 54590.828 | 88.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1014287 | 2.76001 | 22261.016 | 98.82 |
| ^3A1 | 2 | 0.1900007 | 5.17018 | 41700.327 | 96.39 |
| ^3A1 | 3 | 0.2413044 | 6.56623 | 52960.204 | 95.98 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1894051 | 5.15397 | 41569.610 | 86.53 |
| ^1B1 | 2 | 0.2759301 | 7.50844 | 60559.662 | 86.28 |
| ^1B1 | 3 | 0.3302005 | 8.98521 | 72470.634 | 87.01 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1872241 | 5.09463 | 41090.951 | 96.19 |
| ^3B1 | 2 | 0.2731704 | 7.43335 | 59953.977 | 96.11 |
| ^3B1 | 3 | 0.3280574 | 8.92690 | 72000.273 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1894051 | 5.15397 | 41569.610 | 86.53 |
| ^1B2 | 2 | 0.2759301 | 7.50844 | 60559.662 | 86.28 |
| ^1B2 | 3 | 0.3302005 | 8.98521 | 72470.634 | 87.01 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1872241 | 5.09463 | 41090.951 | 96.19 |
| ^3B2 | 2 | 0.2731704 | 7.43335 | 59953.977 | 96.11 |
| ^3B2 | 3 | 0.3280574 | 8.92690 | 72000.273 | 96.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3252702 | 8.85105 | 71388.556 | 86.79 |
| ^1A2 | 2 | 0.5577412 | 15.17691 | 122410.034 | 83.47 |
| ^1A2 | 3 | 0.5598182 | 15.23343 | 122865.893 | 83.64 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3257581 | 8.86433 | 71495.644 | 96.08 |
| ^3A2 | 2 | 0.5556518 | 15.12005 | 121951.466 | 92.30 |
| ^3A2 | 3 | 0.5593218 | 15.21992 | 122756.944 | 92.04 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -105.9371109198
2 ^1A1 -105.8855354196
3 ^1A1 -105.8317989750
1 ^3A1 -105.9791044370
2 ^3A1 -105.8905324183
3 ^3A1 -105.8392286426
1 ^1B1 -105.8911280075
2 ^1B1 -105.8046029675
3 ^1B1 -105.7503325828
1 ^3B1 -105.8933089416
2 ^3B1 -105.8073626687
3 ^3B1 -105.7524757040
1 ^1B2 -105.8911280075
2 ^1B2 -105.8046029675
3 ^1B2 -105.7503325828
1 ^3B2 -105.8933089416
2 ^3B2 -105.8073626687
3 ^3B2 -105.7524757040
1 ^1A2 -105.7552628932
2 ^1A2 -105.5227919325
3 ^1A2 -105.5207148857
1 ^3A2 -105.7547749635
2 ^3A2 -105.5248813211
3 ^3A2 -105.5212112949
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 16457.612 1653.976
Date and time (Linux) : Wed Oct 9 17:14:47 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 34 minutes 20 seconds
Total wall time used in DALTON: 27 minutes 34 seconds
Date and time (Linux) : Wed Oct 9 17:14:47 2019
Host name : nazare070.cluster
Reference in New Issue Copy Permalink