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BSE-PES/Data/diatomics/LIF/TZ/lif_lif-11.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:46:54 2019
Host name : nazare076.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 1.100
*******************************************************************
*********** 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 0.29666658 Isotope 1
3 : 0.00000000 0.00000000 -0.80333342 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 -0.8033334182
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.2966665818
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 : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 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 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.736124 0.000000 1.000000 0.000000
IC 1.736124 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 291096.19 MHz ( 9.709924 cm-1)
@ Nuclear repulsion energy : 24.545454545455 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 0.25999898 0.66085145 2.20436317
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: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.401742 -3.237218 -1.210210 -0.357894 -0.176095
-0.106042
Huckel EWMO eigenvalues for symmetry : 2
-0.748369 -0.111631
Huckel EWMO eigenvalues for symmetry : 3
-0.748369 -0.111631
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:46:54 2019
Host name : nazare076.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 -102.784404098 5.89D+00 -1.03D+02 4 1 1 0
Virial theorem: -V/T = 1.882517
@ MULPOP Li 0.53; F -0.53;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -104.074266944 1.66D+00 -1.29D+00 4 1 1 0
Virial theorem: -V/T = 1.950297
@ MULPOP Li -0.20; F 0.20;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -104.246262570 5.74D-01 -1.72D-01 4 1 1 0
Virial theorem: -V/T = 1.940564
@ MULPOP Li -0.35; F 0.35;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -104.330964919 6.91D-01 -8.47D-02 4 1 1 0
Info: SCF gradient has been lower than now,
therefore 1 old iterations are removed from DIIS.
Virial theorem: -V/T = 1.964212
@ MULPOP Li -0.81; F 0.81;
4 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 5 -104.472323272 3.81D-01 -1.41D-01 4 1 1 0
Virial theorem: -V/T = 1.959872
@ MULPOP Li -0.85; F 0.85;
5 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 6 -104.538610267 3.32D-01 -6.63D-02 4 1 1 0
Virial theorem: -V/T = 1.962370
@ MULPOP Li -0.88; F 0.88;
6 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 7 -104.590799675 2.80D-01 -5.22D-02 4 1 1 0
Virial theorem: -V/T = 1.955673
@ MULPOP Li -0.76; F 0.76;
7 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 8 -104.603558843 7.88D-02 -1.28D-02 4 1 1 0
Virial theorem: -V/T = 1.957291
@ MULPOP Li -0.77; F 0.77;
8 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 9 -104.606086575 1.42D-02 -2.53D-03 4 1 1 0
Virial theorem: -V/T = 1.956759
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 10 -104.606126156 1.89D-02 -3.96D-05 4 1 1 0
Virial theorem: -V/T = 1.956265
@ MULPOP Li -0.76; F 0.76;
-----------------------------------------------------------------------------
@ 11 -104.606148494 4.00D-03 -2.23D-05 4 1 1 0
Virial theorem: -V/T = 1.956484
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 12 -104.606150257 2.79D-04 -1.76D-06 4 1 1 0
Virial theorem: -V/T = 1.956520
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 13 -104.606150270 3.12D-05 -1.31D-08 4 1 1 0
Virial theorem: -V/T = 1.956517
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 14 -104.606150270 7.72D-06 -3.09D-10 4 1 1 0
Virial theorem: -V/T = 1.956517
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 15 -104.606150270 1.05D-06 -8.24D-12 4 1 1 0
Virial theorem: -V/T = 1.956517
@ MULPOP Li -0.77; F 0.77;
-----------------------------------------------------------------------------
@ 16 -104.606150270 3.36D-07 -2.27D-13 4 1 1 0
@ *** DIIS converged in 16 iterations !
@ Converged SCF energy, gradient: -104.606150270028 3.36D-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 -26.91839757 -3.92751245 -1.68318741 -0.25151535 0.02339014
0.06919191 0.13314498 0.18899316 0.22803921 0.27148902
0.38932674 0.51077199 0.64449679 0.70051150 0.75402894
0.77212936 0.88871004 1.42662390 1.49735022 2.18535843
2.19717084 2.93878479 3.66552068 4.85607576
2 B1 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155
0.64376962 0.75102952 0.78369139 1.10110628 1.58840953
2.91527494 4.21655682 6.76037985 6.89517445 8.70398133
9.24207070
3 B2 -1.29150005 0.03687383 0.13800451 0.22497393 0.43893155
0.64376962 0.75102952 0.78369139 1.10110628 1.58840953
2.91527494 4.21655682 6.76037985 6.89517445 8.70398133
9.24207070
4 A2 0.22803921 0.64449679 0.77212936 2.19717084 6.70930836
8.51613153
E(LUMO) : 0.02339014 au (symmetry 1)
- E(HOMO) : -0.25151535 au (symmetry 1)
------------------------------------------
gap : 0.27490548 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.651 0.098
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -104.606150270028
@ Nuclear repulsion: 24.545454545455
@ Electronic energy: -129.151604815482
@ Final gradient norm: 0.000000335800
Date and time (Linux) : Wed Oct 9 16:46:54 2019
Host name : nazare076.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 -0.0002 -1.5776 -0.2005 0.2726 0.0601 -0.2392 0.2874
2 Li :s 0.0090 -3.8880 0.7793 1.8525 0.5315 -1.2252 1.0613
3 Li :s -0.0098 1.6117 -0.3602 -1.2402 -0.8817 3.4185 -1.5041
4 Li :s -0.0054 2.0224 -0.4097 -1.1373 -1.5970 3.2854 -1.7562
5 Li :pz -0.0121 -0.4660 0.1893 3.0146 -1.3657 3.1683 -2.5212
6 Li :pz 0.0068 0.2511 -0.0925 -1.5740 0.8252 -1.0777 3.2276
7 Li :pz 0.0045 0.1768 -0.0742 -1.1614 -0.3832 -2.0301 -0.1525
8 Li :dxx 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205
9 Li :dyy 0.0004 0.0902 -0.0140 -0.0808 0.1125 -0.4165 0.1205
10 Li :dzz -0.0006 0.0503 -0.0044 0.0589 0.1358 -0.4708 -0.0182
11 Li :dxx 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950
12 Li :dyy 0.0006 0.0604 -0.0064 -0.0379 0.2701 -0.6754 0.2950
13 Li :dzz 0.0006 0.0687 -0.0105 -0.0836 0.1948 -0.7691 0.6055
14 Li :fxxz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480
15 Li :fyyz 0.0001 0.0073 -0.0047 -0.0414 0.0054 -0.0730 -0.0480
16 Li :fzzz -0.0002 0.0015 -0.0034 -0.0280 0.0157 -0.1310 -0.0418
17 F :s -0.9932 0.0240 0.0283 0.0351 0.0052 -0.0013 0.0089
18 F :s 0.0199 -0.4294 0.9672 0.4167 0.0346 0.0903 -0.1192
19 F :s -0.0090 0.0053 0.0146 0.0328 -0.0352 0.0387 -0.0705
20 F :s 0.0047 0.2432 -0.0534 -0.6086 0.7505 -1.7459 0.9484
21 F :pz 0.0123 0.4240 0.4827 -0.3810 0.1097 -0.1811 0.0073
22 F :pz -0.0083 -0.1344 -0.0801 0.0753 -0.0389 0.0938 -0.0814
23 F :pz -0.0026 -0.0869 -0.1256 -0.0441 -0.2452 0.7834 -0.0303
26 F :dzz -0.0019 -0.0290 -0.0101 0.0088 -0.0050 0.0026 0.0012
27 F :dxx -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614
28 F :dyy -0.0032 0.0177 0.0169 0.0183 -0.0282 0.0374 -0.0614
29 F :dzz -0.0024 -0.0203 0.0042 0.0283 -0.0182 -0.0069 -0.0142
32 F :fzzz -0.0000 0.0163 0.0036 -0.0105 0.0004 0.0003 -0.0034
Orbital 8 9 10 11 12 13 14
1 Li :s 0.4178 -0.0000 -1.0998 -0.1143 0.9465 0.0000 -2.2095
2 Li :s 3.7084 -0.0000 -7.0498 1.6000 6.4591 0.0000 -13.9144
3 Li :s -4.4969 0.0000 13.1277 7.1156 -6.7398 -0.0000 34.9249
4 Li :s -3.4236 0.0000 6.0867 0.6543 -4.5029 -0.0000 9.8239
5 Li :pz 1.2189 0.0000 2.9207 3.6916 -5.9811 -0.0000 16.6946
6 Li :pz -0.4586 -0.0000 -0.3074 -1.2230 5.3298 0.0000 -8.0677
7 Li :pz -0.5368 -0.0000 -1.5693 -1.6474 1.6228 0.0000 -6.5564
8 Li :dxx 0.2289 -0.1022 -0.9988 -0.5758 0.0854 0.6147 -3.0365
9 Li :dyy 0.2289 0.1022 -0.9988 -0.5758 0.0854 -0.6147 -3.0365
10 Li :dzz 0.5759 0.0000 -1.2139 -1.3960 -0.0881 -0.0000 -3.2689
11 Li :dxx 0.8585 0.5680 -1.4121 -1.4739 0.7101 -0.4183 -3.1112
12 Li :dyy 0.8585 -0.5680 -1.4121 -1.4739 0.7101 0.4183 -3.1112
13 Li :dzz 0.1824 0.0000 -1.9826 -0.8147 0.6773 -0.0000 -3.5186
14 Li :fxxz 0.0024 0.0289 -0.1341 -0.0536 -0.2989 0.2543 -0.3781
15 Li :fyyz 0.0024 -0.0289 -0.1341 -0.0536 -0.2989 -0.2543 -0.3781
16 Li :fzzz 0.0252 0.0000 -0.2953 -0.3089 -0.3055 -0.0000 -0.7305
17 F :s 0.0112 -0.0000 -0.0576 0.0191 0.0953 0.0000 -0.0689
18 F :s 0.1247 -0.0000 -0.3205 0.1490 0.6358 0.0000 -0.1439
19 F :s -0.0737 0.0000 0.0154 0.1349 -0.2378 -0.0000 0.1929
20 F :s 1.1387 -0.0000 -3.3070 -3.0170 3.1913 0.0000 -11.2560
21 F :pz -0.4057 0.0000 0.3575 -0.4994 0.0274 -0.0000 -0.3211
22 F :pz -0.0202 0.0000 0.1365 -0.0273 -0.1775 -0.0000 0.4583
23 F :pz -0.9787 -0.0000 2.1094 1.6100 -0.2347 0.0000 5.9258
24 F :dxx -0.0038 0.0002 0.0051 0.0156 -0.0259 0.0110 0.0144
25 F :dyy -0.0038 -0.0002 0.0051 0.0156 -0.0259 -0.0110 0.0144
26 F :dzz -0.0089 -0.0000 -0.0085 -0.0000 -0.0156 0.0000 0.0096
27 F :dxx -0.0559 0.0157 0.0340 0.1405 -0.2009 0.0211 0.1927
28 F :dyy -0.0559 -0.0157 0.0340 0.1405 -0.2009 -0.0211 0.1927
29 F :dzz -0.0378 -0.0000 -0.0770 0.0328 -0.1142 -0.0000 -0.0803
30 F :fxxz -0.0020 -0.0010 -0.0026 -0.0045 0.0012 -0.0032 -0.0130
31 F :fyyz -0.0020 0.0010 -0.0026 -0.0045 0.0012 0.0032 -0.0130
32 F :fzzz -0.0076 0.0000 0.0178 0.0051 -0.0158 -0.0000 0.0281
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000
2 Li :px 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000
3 Li :px 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000
4 Li :dxz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000
5 Li :dxz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000
6 Li :fxxx 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041
7 Li :fxyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123
8 Li :fxzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000
9 F :px -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000
10 F :px -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000
11 F :px 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000
12 F :dxz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000
13 F :dxz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000
14 F :fxxx 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006
15 F :fxyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018
16 F :fxzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000
Orbital 8 9 10 11
1 Li :px -0.9466 9.6008 21.7600 30.4019
2 Li :px 0.2949 -3.9757 -12.4025 -15.9498
3 Li :px 0.4218 -3.9749 -8.0773 -11.6641
4 Li :dxz 0.8371 1.1259 3.2141 2.9944
5 Li :dxz -0.4786 -0.4890 -0.5651 -0.5454
6 Li :fxxx 0.1903 -0.4528 -0.1148 -0.4675
7 Li :fxyy 0.1903 -0.4528 -0.1148 -0.4675
8 Li :fxzz -0.4407 -0.2320 0.6368 0.0084
9 F :px -0.0392 -0.4020 0.1227 0.6787
10 F :px 0.0524 -0.8569 0.5399 -0.9249
11 F :px -0.0094 -0.3314 -6.2649 -6.3509
12 F :dxz -0.0015 -0.0127 -0.0459 0.0090
13 F :dxz 0.0350 0.0194 -0.1598 1.5928
14 F :fxxx -0.0021 0.0530 -0.0308 0.0649
15 F :fxyy -0.0021 0.0530 -0.0308 0.0649
16 F :fxzz -0.0071 0.0361 -0.0575 -0.0146
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -1.1204 -0.1212 -0.4791 -2.2319 3.1547 -2.1333 -0.0000
2 Li :py 0.5837 0.3687 2.2023 0.9925 -3.7409 2.0758 0.0000
3 Li :py 0.4299 -1.1111 -0.9907 0.9282 -0.5162 0.5324 0.0000
4 Li :dyz -0.1081 0.0384 -0.0955 -0.4226 -0.2237 -1.4703 -0.0000
5 Li :dyz 0.0285 -0.0958 0.2245 1.1670 0.2617 0.7772 -0.0000
6 Li :fxxy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 -0.6123
7 Li :fyyy 0.0210 -0.0206 -0.0599 0.0231 0.2501 -0.0668 0.2041
8 Li :fyzz -0.0040 -0.0188 -0.0696 0.0376 0.1635 -0.6209 -0.0000
9 F :py -1.0597 0.0827 -0.1799 -0.0210 -0.3755 0.1020 0.0000
10 F :py -0.0289 -0.0107 -0.0560 0.0729 0.0766 0.1499 -0.0000
11 F :py 0.3600 -0.0249 0.1070 0.3570 0.0596 0.8432 0.0000
12 F :dyz 0.0263 -0.0023 0.0037 0.0071 0.0047 -0.0212 -0.0000
13 F :dyz 0.0472 -0.0019 0.0069 -0.0144 -0.0138 -0.1273 0.0000
14 F :fxxy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 -0.0018
15 F :fyyy 0.0045 0.0009 0.0035 -0.0052 -0.0073 -0.0135 0.0006
16 F :fyzz -0.0162 0.0025 0.0027 -0.0008 -0.0166 0.0106 0.0000
Orbital 8 9 10 11
1 Li :py -0.9466 9.6008 21.7600 30.4019
2 Li :py 0.2949 -3.9757 -12.4025 -15.9498
3 Li :py 0.4218 -3.9749 -8.0773 -11.6641
4 Li :dyz 0.8371 1.1259 3.2141 2.9944
5 Li :dyz -0.4786 -0.4890 -0.5651 -0.5454
6 Li :fxxy 0.1903 -0.4528 -0.1148 -0.4675
7 Li :fyyy 0.1903 -0.4528 -0.1148 -0.4675
8 Li :fyzz -0.4407 -0.2320 0.6368 0.0084
9 F :py -0.0392 -0.4020 0.1227 0.6787
10 F :py 0.0524 -0.8569 0.5399 -0.9249
11 F :py -0.0094 -0.3314 -6.2649 -6.3509
12 F :dyz -0.0015 -0.0127 -0.0459 0.0090
13 F :dyz 0.0350 0.0194 -0.1598 1.5928
14 F :fxxy -0.0021 0.0530 -0.0308 0.0649
15 F :fyyy -0.0021 0.0530 -0.0308 0.0649
16 F :fyzz -0.0071 0.0361 -0.0575 -0.0146
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2045 -1.2294 -0.7330 -0.6655 -0.0406 -0.2465
2 Li :dxy 1.1359 0.8365 0.4225 0.3208 0.0310 0.1151
3 Li :fxyz 0.0577 -0.5086 0.8601 -0.2783 0.0516 -0.1071
4 F :dxy 0.0004 -0.0220 0.0035 0.0172 0.0666 -1.1784
5 F :dxy 0.0315 -0.0422 -0.0353 1.1076 -0.0691 0.7093
6 F :fxyz -0.0020 0.0065 0.0055 -0.0319 -0.9992 -0.0600
Total CPU time used in SIRIUS : 0.73 seconds
Total wall time used in SIRIUS : 0.11 seconds
Date and time (Linux) : Wed Oct 9 16:46:54 2019
Host name : nazare076.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 : -104.9022474617311502
Iter. 1: Coupled cluster CC2 energy : -104.9021791961720993
Iter. 2: Coupled cluster CC2 energy : -104.9061979130006677
Iter. 3: Coupled cluster CC2 energy : -104.9076279491941932
Iter. 4: Coupled cluster CC2 energy : -104.9076599009116677
Iter. 5: Coupled cluster CC2 energy : -104.9077034883359545
Iter. 6: Coupled cluster CC2 energy : -104.9077631602820588
Iter. 7: Coupled cluster CC2 energy : -104.9077598777418387
Iter. 8: Coupled cluster CC2 energy : -104.9077590371202149
Iter. 9: Coupled cluster CC2 energy : -104.9077592104546994
Iter. 10: Coupled cluster CC2 energy : -104.9077592877721656
Iter. 11: Coupled cluster CC2 energy : -104.9077592994704418
Iter. 12: Coupled cluster CC2 energy : -104.9077593200540974
Iter. 13: Coupled cluster CC2 energy : -104.9077593316169157
Iter. 14: Coupled cluster CC2 energy : -104.9077593329026001
CC2 energy converged to within 0.10D-07 is -104.907759332903
Final 2-norm of the CC vector function: 4.08161832D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6061502700
Total MP2 energy: -104.9022474617
Total CC2 energy: -104.9077593329
+--------------------------------------------+
! 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 0.1416190231 3.8536496480
2 0.1786027800 4.8600288684
3 0.2090496926 5.6885315053
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.766140309838036
@@ 1 2 -104.729156552870819
@@ 1 3 -104.698709640267623
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7069 %
Double Excitation Contribution : 5.2931 %
||T1||/||T2|| : 4.2300
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 | | 0.921666 |
| 1 1 | 3 4 | 87 | | -0.305590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.115359 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.092418 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.080845 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.056268 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.092949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.194635
Printed all double excitations greater than 0.046013
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5318 %
Double Excitation Contribution : 3.4682 %
||T1||/||T2|| : 5.2757
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 | | 0.207718 |
| 1 1 | 2 4 | 86 | | -0.512912 |
| 1 1 | 3 4 | 87 | | 0.282331 |
| 1 1 | 4 4 | 88 | | -0.684352 |
| 1 1 | 7 4 | 91 | | -0.305695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.050180 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.040245 |
| 1 1 1 1 | 7 4 4 4 | 91 88 | 4183 | 0.039715 |
| 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.043274 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037246
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.6885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1352 %
Double Excitation Contribution : 3.8648 %
||T1||/||T2|| : 4.9874
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 | | 0.830074 |
| 1 1 | 4 4 | 88 | | -0.465560 |
| 1 1 | 7 4 | 91 | | -0.219929 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.066215 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.106165 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.043379 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.096197 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.196097
Printed all double excitations greater than 0.039318
--------------------------
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 0.0970209216 2.6400735730
2 0.1253754701 3.4116400878
3 0.2053257836 5.5871987866
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.810738411340424
@@ 1 2 -104.782383862787299
@@ 1 3 -104.702433549270296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.6401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6336 %
Double Excitation Contribution (+/-): 0.0823 % / 0.2840 %
||T1||/||T2|| : 16.4911
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 | | 0.524915 |
| 1 1 | 2 4 | 86 | | -0.472946 |
| 1 1 | 4 4 | 88 | | -0.590681 |
| 1 1 | 6 4 | 90 | | 0.273353 |
| 1 1 | 7 4 | 91 | | -0.250703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.016049 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.013304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9930
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012106
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.4116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3077 %
Double Excitation Contribution (+/-): 0.0709 % / 0.6215 %
||T1||/||T2|| : 11.9765
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 | | 0.758366 |
| 1 1 | 3 4 | 87 | | -0.487688 |
| 1 1 | 4 4 | 88 | | 0.269075 |
| 1 1 | 7 4 | 91 | | 0.216407 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.040913 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.037623 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.028915 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.019246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016641
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.5872 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1659 %
Double Excitation Contribution (+/-): 0.0524 % / 0.7818 %
||T1||/||T2|| : 10.9034
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 | | 0.791143 |
| 1 1 | 4 4 | 88 | | -0.515364 |
| 1 1 | 7 4 | 91 | | -0.245843 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.041800 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.047334 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.040703 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199164
Printed all double excitations greater than 0.018266
*******************************************************************************
--------------------------
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 0.1525300057 4.1505525884
2 0.2430076331 6.6125740692
3 0.2841691456 7.7326358011
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.755229327212930
@@ 2 2 -104.664751699840878
@@ 2 3 -104.623590187320517
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3524 %
Double Excitation Contribution : 5.6476 %
||T1||/||T2|| : 4.0874
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 | | 0.901577 |
| 2 1 | 2 4 | 47 | | -0.359230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.049430 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.104097 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.111290 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.094705 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.083646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.194270
Printed all double excitations greater than 0.047529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8732 %
Double Excitation Contribution : 5.1268 %
||T1||/||T2|| : 4.3018
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 | | 0.361702 |
| 2 1 | 2 4 | 47 | | 0.894296 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085180 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.076856 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.099347 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074951 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.051964 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.073144 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.045484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1639 %
Double Excitation Contribution : 4.8361 %
||T1||/||T2|| : 4.4360
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 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.055090 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.057704 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | 0.058562 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.048045 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.060068 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.082143 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.065795 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.094323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043982
*******************************************************************************
--------------------------
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 0.1297092044 3.5295669955
2 0.2245010572 6.1089845236
3 0.2685412616 7.3073794460
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.778050128537600
@@ 2 2 -104.683258275681212
@@ 2 3 -104.639218071290529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3523 %
Double Excitation Contribution (+/-): 0.0427 % / 0.6050 %
||T1||/||T2|| : 12.3851
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 | | 0.814073 |
| 2 1 | 2 4 | 47 | | -0.539424 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.032804 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.033754 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.026131 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.033026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9132 %
Double Excitation Contribution (+/-): 0.0413 % / 1.0455 %
||T1||/||T2|| : 9.5400
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 | | 0.559359 |
| 2 1 | 2 4 | 47 | | 0.745281 |
| 2 1 | 3 4 | 48 | | -0.264424 |
| 2 1 | 4 4 | 49 | | 0.220943 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.034055 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038042 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026658 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.035425 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.038069 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.034528 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.036259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2605 %
Double Excitation Contribution (+/-): 0.0496 % / 0.6899 %
||T1||/||T2|| : 11.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.318499 |
| 2 1 | 3 4 | 48 | | 0.931659 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.019499 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.034482 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.032389 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.029764 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.030683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017198
*******************************************************************************
--------------------------
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 0.1525300057 4.1505525884
2 0.2430076331 6.6125740692
3 0.2841691456 7.7326358011
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.755229327212930
@@ 3 2 -104.664751699840892
@@ 3 3 -104.623590187320502
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3524 %
Double Excitation Contribution : 5.6476 %
||T1||/||T2|| : 4.0874
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 | | 0.901577 |
| 3 1 | 2 4 | 47 | | -0.359230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.049430 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.104097 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.111290 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.094705 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.083646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.194270
Printed all double excitations greater than 0.047529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8732 %
Double Excitation Contribution : 5.1268 %
||T1||/||T2|| : 4.3018
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 | | 0.361702 |
| 3 1 | 2 4 | 47 | | 0.894296 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085180 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.076856 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.099347 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.074951 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.051964 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.073144 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.045484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045285
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7326 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1639 %
Double Excitation Contribution : 4.8361 %
||T1||/||T2|| : 4.4360
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 | | 0.969886 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.055090 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.057704 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | 0.058562 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.048045 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.060068 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.082143 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.065795 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.094323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195104
Printed all double excitations greater than 0.043982
*******************************************************************************
--------------------------
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 0.1297092044 3.5295669955
2 0.2245010572 6.1089845236
3 0.2685412616 7.3073794460
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.778050128537600
@@ 3 2 -104.683258275681226
@@ 3 3 -104.639218071290500
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3523 %
Double Excitation Contribution (+/-): 0.0427 % / 0.6050 %
||T1||/||T2|| : 12.3851
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 | | 0.814073 |
| 3 1 | 2 4 | 47 | | -0.539424 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.032804 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.033754 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.026131 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.033026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.1090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9132 %
Double Excitation Contribution (+/-): 0.0413 % / 1.0455 %
||T1||/||T2|| : 9.5400
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 | | 0.559359 |
| 3 1 | 2 4 | 47 | | 0.745281 |
| 3 1 | 3 4 | 48 | | -0.264424 |
| 3 1 | 4 4 | 49 | | 0.220943 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.034055 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.038042 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.026658 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.035425 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.038069 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.034528 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.036259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9978
Printed all single excitations greater than 0.198910
Printed all double excitations greater than 0.020850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2605 %
Double Excitation Contribution (+/-): 0.0496 % / 0.6899 %
||T1||/||T2|| : 11.5859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.318499 |
| 3 1 | 3 4 | 48 | | 0.931659 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.019499 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.034482 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.032389 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.029764 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.030683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.199259
Printed all double excitations greater than 0.017198
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2824376127 7.6855183950
2 0.5773714559 15.7110765186
3 0.6357634593 17.3000037580
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.625321720185823
@@ 4 2 -104.330387876993001
@@ 4 3 -104.271995873590811
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5710 %
Double Excitation Contribution : 5.4290 %
||T1||/||T2|| : 4.1737
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 | | 0.968435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.049145 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.053526 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.053522 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.068128 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.079316 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.088717 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.103307 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.075335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.194495
Printed all double excitations greater than 0.046600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.4444 %
Double Excitation Contribution : 99.5556 %
||T1||/||T2|| : 0.0668
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 | | -0.044092 |
| 4 1 | 2 4 | 20 | | 0.048557 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.997386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9995
Printed all single excitations greater than 0.013332
Printed all double excitations greater than 0.199555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3000 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1150 %
Double Excitation Contribution : 5.8850 %
||T1||/||T2|| : 3.9991
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 20 | | -0.963398 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.072468 |
| 3 2 1 1 | 4 2 4 4 | 49 47 | 4373 | 0.056508 |
| 3 2 1 1 | 2 4 4 4 | 47 49 | 4559 | 0.056509 |
| 3 1 2 1 | 5 24 1 2 | 29 52 | 11619 | 0.052467 |
| 3 1 2 1 | 8 24 1 2 | 32 52 | 11622 | -0.069678 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | -0.090161 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | 0.050183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.194026
Printed all double excitations greater than 0.048518
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2786030923 7.5811757877
2 0.5767692256 15.6946889985
3 0.6314589148 17.1828711424
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.629156240564285
@@ 4 2 -104.330990107294966
@@ 4 3 -104.276300418138817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5812 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2923 %
Double Excitation Contribution (+/-): 0.0450 % / 0.6627 %
||T1||/||T2|| : 11.8452
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 | | 0.990027 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.035072 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.036909 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.033418 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.035108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199291
Printed all double excitations greater than 0.016825
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0132 %
Double Excitation Contribution (+/-): 0.0001 % / 99.9867 %
||T1||/||T2|| : 0.0115
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 | | 0.008086 |
| 3 2 | 1 1 | 25 | | -0.008084 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | 0.999933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 1.0000
Printed all single excitations greater than 0.002299
Printed all double excitations greater than 0.199987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1829 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1243 %
Double Excitation Contribution (+/-): 0.0471 % / 0.8287 %
||T1||/||T2|| : 10.6391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 2 4 | 20 | | 0.983766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.030875 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.030891 |
| 3 1 2 1 | 5 24 1 2 | 29 52 | (-) 11619 | 0.026687 |
| 3 1 2 1 | 6 24 1 2 | 30 52 | (-) 11620 | -0.022210 |
| 3 1 2 1 | 8 24 1 2 | 32 52 | (-) 11622 | -0.024617 |
| 3 1 2 1 | 10 24 1 2 | 34 52 | (-) 11624 | 0.019454 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.027113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.199122
Printed all double excitations greater than 0.018716
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 : -104.9077593329026001
Iter. 1: Coupled cluster CCSD energy : -104.9157368829523023
Iter. 2: Coupled cluster CCSD energy : -104.9204120717228506
Iter. 3: Coupled cluster CCSD energy : -104.9204186552444753
Iter. 4: Coupled cluster CCSD energy : -104.9202685318234956
Iter. 5: Coupled cluster CCSD energy : -104.9202509136275268
Iter. 6: Coupled cluster CCSD energy : -104.9202624466575600
Iter. 7: Coupled cluster CCSD energy : -104.9202513580730738
Iter. 8: Coupled cluster CCSD energy : -104.9202492767969659
Iter. 9: Coupled cluster CCSD energy : -104.9202495822083421
Iter. 10: Coupled cluster CCSD energy : -104.9202490280887901
Iter. 11: Coupled cluster CCSD energy : -104.9202489301529937
Iter. 12: Coupled cluster CCSD energy : -104.9202488121830470
Iter. 13: Coupled cluster CCSD energy : -104.9202488221501710
CCSD energy converged to within 0.10D-07 is -104.920248822150
Final 2-norm of the CC vector function: 6.28769148D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.9077593329
Total CCSD energy: -104.9202488222
+--------------------------------------------+
! 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 0.1376320802 3.7451594137
2 0.1779460148 4.8421573763
3 0.2019951503 5.4965676429
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.782616741958705
@@ 1 2 -104.742302807387588
@@ 1 3 -104.718253671867046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5324 %
Double Excitation Contribution : 9.4676 %
||T1||/||T2|| : 3.0923
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 | | 0.903877 |
| 1 1 | 3 4 | 87 | | -0.292308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.124963 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.129850 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.087692 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.133383 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.129679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.190297
Printed all double excitations greater than 0.061539
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.8422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0466 %
Double Excitation Contribution : 6.9534 %
||T1||/||T2|| : 3.6581
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 | | -0.544785 |
| 1 1 | 3 4 | 87 | | 0.294330 |
| 1 1 | 4 4 | 88 | | -0.661267 |
| 1 1 | 7 4 | 91 | | -0.281521 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.073837 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.082321 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.059145 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.082682 |
| 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.065187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192921
Printed all double excitations greater than 0.052739
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4966 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5032 %
Double Excitation Contribution : 9.4968 %
||T1||/||T2|| : 3.0871
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 | | 0.775808 |
| 1 1 | 4 4 | 88 | | -0.487551 |
| 1 1 | 7 4 | 91 | | -0.235664 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.084555 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.139122 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.116970 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.162599 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.068416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.190266
Printed all double excitations greater than 0.061634
--------------------------
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 0.0992520043 2.7007844237
2 0.1224629558 3.3323865426
3 0.2008934879 5.4665898836
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.820996817811405
@@ 1 2 -104.797785866320652
@@ 1 3 -104.719355334284671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7008 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4656 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4538 %
||T1||/||T2|| : 13.6424
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 | | 0.534420 |
| 1 1 | 2 4 | 86 | | -0.474876 |
| 1 1 | 4 4 | 88 | | -0.583668 |
| 1 1 | 6 4 | 90 | | 0.269488 |
| 1 1 | 7 4 | 91 | | -0.244408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.021513 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.017533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199465
Printed all double excitations greater than 0.014621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.3324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3598 %
Double Excitation Contribution (+/-): 0.0618 % / 1.5783 %
||T1||/||T2|| : 7.7440
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 | | 0.744826 |
| 1 1 | 2 4 | 86 | | 0.218946 |
| 1 1 | 3 4 | 87 | | -0.481551 |
| 1 1 | 4 4 | 88 | | 0.279301 |
| 1 1 | 7 4 | 91 | | 0.216852 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.059841 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.068270 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.048066 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.035185 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198353
Printed all double excitations greater than 0.025614
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.4666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8959 %
Double Excitation Contribution (+/-): 0.0417 % / 2.0624 %
||T1||/||T2|| : 6.8210
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 | | 0.779138 |
| 1 1 | 4 4 | 88 | | -0.522672 |
| 1 1 | 7 4 | 91 | | -0.243969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.052977 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.094392 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.058868 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.031167 |
| 1 1 1 1 | 6 4 4 4 | 90 88 | (-) 4093 | 0.029314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197885
Printed all double excitations greater than 0.029011
*******************************************************************************
--------------------------
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 0.1460310747 3.9737076816
2 0.2376715270 6.4673712372
3 0.2765362609 7.5249344435
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.774217747401963
@@ 2 2 -104.682577295142664
@@ 2 3 -104.643712561243078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7205 %
Double Excitation Contribution : 11.2795 %
||T1||/||T2|| : 2.8046
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 | | 0.869707 |
| 2 1 | 2 4 | 47 | | -0.359232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.081878 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.116566 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.143441 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.168059 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.131812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.188383
Printed all double excitations greater than 0.067170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7744 %
Double Excitation Contribution : 10.2256 %
||T1||/||T2|| : 2.9630
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 | | 0.365299 |
| 2 1 | 2 4 | 47 | | 0.865734 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.106728 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.114983 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.171162 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.116205 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.074238 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.072009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189499
Printed all double excitations greater than 0.063955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6700 %
Double Excitation Contribution : 11.3300 %
||T1||/||T2|| : 2.7975
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 | | 0.938310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068573 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.081224 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.072420 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.135937 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.151475 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.142639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188329
Printed all double excitations greater than 0.067320
*******************************************************************************
--------------------------
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 0.1267022904 3.4477447043
2 0.2203735908 5.9966704494
3 0.2631170858 7.1597801133
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.793546531751502
@@ 2 2 -104.699875231333465
@@ 2 3 -104.657131736371809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4153 %
Double Excitation Contribution (+/-): 0.0331 % / 1.5515 %
||T1||/||T2|| : 7.8807
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 | | 0.817437 |
| 2 1 | 2 4 | 47 | | -0.528717 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.044668 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.052185 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.055787 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.052912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6963 %
Double Excitation Contribution (+/-): 0.0259 % / 2.2778 %
||T1||/||T2|| : 6.5122
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 | | 0.529781 |
| 2 1 | 2 4 | 47 | | 0.759369 |
| 2 1 | 3 4 | 48 | | -0.260028 |
| 2 1 | 4 4 | 49 | | 0.223778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.042772 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049281 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.038397 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.041072 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.037040 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.050437 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.068303 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9919 %
Double Excitation Contribution (+/-): 0.0376 % / 1.9705 %
||T1||/||T2|| : 6.9856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.303624 |
| 2 1 | 3 4 | 48 | | 0.930995 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.056659 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.057864 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.067694 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.054532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028342
*******************************************************************************
--------------------------
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 0.1460310747 3.9737076816
2 0.2376715270 6.4673712372
3 0.2765362609 7.5249344435
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.774217747401963
@@ 3 2 -104.682577295142650
@@ 3 3 -104.643712561243078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7205 %
Double Excitation Contribution : 11.2795 %
||T1||/||T2|| : 2.8046
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 | | 0.869707 |
| 3 1 | 2 4 | 47 | | -0.359232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.081878 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.116566 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.143441 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.168059 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.131812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.188383
Printed all double excitations greater than 0.067170
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7744 %
Double Excitation Contribution : 10.2256 %
||T1||/||T2|| : 2.9630
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 | | 0.365299 |
| 3 1 | 2 4 | 47 | | 0.865734 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.106728 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.114983 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.171162 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.116205 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.074238 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.072009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9803
Printed all single excitations greater than 0.189499
Printed all double excitations greater than 0.063955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6700 %
Double Excitation Contribution : 11.3300 %
||T1||/||T2|| : 2.7975
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 | | 0.938310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.068573 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.081224 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.072420 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.135937 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.151475 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.142639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.188329
Printed all double excitations greater than 0.067320
*******************************************************************************
--------------------------
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 0.1267022904 3.4477447043
2 0.2203735908 5.9966704494
3 0.2631170858 7.1597801133
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.793546531751502
@@ 3 2 -104.699875231333436
@@ 3 3 -104.657131736371824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4153 %
Double Excitation Contribution (+/-): 0.0331 % / 1.5515 %
||T1||/||T2|| : 7.8807
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 | | 0.817437 |
| 3 1 | 2 4 | 47 | | -0.528717 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.044668 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.052185 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.055787 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.052912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.198409
Printed all double excitations greater than 0.025177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9967 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6963 %
Double Excitation Contribution (+/-): 0.0259 % / 2.2778 %
||T1||/||T2|| : 6.5122
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 | | 0.529781 |
| 3 1 | 2 4 | 47 | | 0.759369 |
| 3 1 | 3 4 | 48 | | -0.260028 |
| 3 1 | 4 4 | 49 | | 0.223778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.042772 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.049281 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.038397 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.041072 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.037040 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.050437 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.068303 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.054941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.197683
Printed all double excitations greater than 0.030356
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9919 %
Double Excitation Contribution (+/-): 0.0376 % / 1.9705 %
||T1||/||T2|| : 6.9856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.303624 |
| 3 1 | 3 4 | 48 | | 0.930995 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.056659 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.057864 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.067694 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.054532 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.197982
Printed all double excitations greater than 0.028342
*******************************************************************************
--------------------------
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 0.2731944553 7.4339992875
2 0.4323865003 11.7658351872
3 0.5372233170 14.6185900856
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.647054366838589
@@ 4 2 -104.487862321836928
@@ 4 3 -104.383025505142356
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9944 %
Double Excitation Contribution : 12.0056 %
||T1||/||T2|| : 2.7073
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 | | 0.933613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.073133 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.073133 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.094297 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.111040 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.132303 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.160665 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.124175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9810
Printed all single excitations greater than 0.187611
Printed all double excitations greater than 0.069298
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7658 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.1382 %
Double Excitation Contribution : 98.8618 %
||T1||/||T2|| : 0.1073
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 | | 0.071255 |
| 4 1 | 2 4 | 20 | | 0.048115 |
| 4 1 | 3 4 | 21 | | 0.061831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.433763 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.410837 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.410833 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.329089 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.300342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8576
Printed all single excitations greater than 0.021337
Printed all double excitations greater than 0.198859
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8363 %
Double Excitation Contribution : 97.1637 %
||T1||/||T2|| : 0.1709
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 | | -0.058094 |
| 4 1 | 2 4 | 20 | | 0.137338 |
| 4 1 | 3 4 | 21 | | 0.077635 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.495112 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.340689 |
| 3 2 1 1 | 3 2 4 4 | 48 47 | 4372 | 0.208645 |
| 3 2 1 1 | 2 3 4 4 | 47 48 | 4465 | 0.208568 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.305116 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.223089 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.354049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8630
Printed all single excitations greater than 0.033683
Printed all double excitations greater than 0.197143
*******************************************************************************
--------------------------
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 0.2720397735 7.4025787978
2 0.4258910104 11.5890839154
3 0.5165320231 14.0555513372
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.648209048625660
@@ 4 2 -104.494357811754753
@@ 4 3 -104.403716799056497
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8622 %
Double Excitation Contribution (+/-): 0.0328 % / 2.1051 %
||T1||/||T2|| : 6.7658
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 | | 0.983303 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.056058 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.066214 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.076085 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.063248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.197851
Printed all double excitations greater than 0.029243
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0450 %
Double Excitation Contribution (+/-): 0.1132 % / 99.8417 %
||T1||/||T2|| : 0.0212
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 | | -0.011120 |
| 2 3 | 2 1 | 41 | | 0.009247 |
| 3 2 | 1 1 | 25 | | 0.011120 |
| 3 2 | 2 1 | 26 | | -0.009247 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.463331 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.443727 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.443727 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.370052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8636
Printed all single excitations greater than 0.004243
Printed all double excitations greater than 0.199955
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2155 %
Double Excitation Contribution (+/-): 0.0886 % / 98.6959 %
||T1||/||T2|| : 0.1109
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 | | 0.048969 |
| 4 1 | 2 4 | 20 | | -0.050427 |
| 4 1 | 3 4 | 21 | | 0.081891 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.386897 |
| 3 2 1 1 | 3 1 4 4 | 48 46 | (-) 4278 | -0.373291 |
| 3 2 1 1 | 4 1 4 4 | 49 46 | (-) 4279 | 0.271260 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | -0.386897 |
| 3 2 1 1 | 1 3 4 4 | 46 48 | (-) 4464 | 0.373291 |
| 3 2 1 1 | 1 4 4 4 | 46 49 | (-) 4558 | -0.271260 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.249554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8940
Printed all single excitations greater than 0.022050
Printed all double excitations greater than 0.198781
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 : -104.9202488221501710
Iter. 1: Coupled cluster CC3 energy : -104.9271614134375312
Iter. 2: Coupled cluster CC3 energy : -104.9271774551506695
Iter. 3: Coupled cluster CC3 energy : -104.9276862415431282
Iter. 4: Coupled cluster CC3 energy : -104.9276830271791709
Iter. 5: Coupled cluster CC3 energy : -104.9276608268973803
Iter. 6: Coupled cluster CC3 energy : -104.9276584654929252
Iter. 7: Coupled cluster CC3 energy : -104.9276594231129707
Iter. 8: Coupled cluster CC3 energy : -104.9276583601763377
Iter. 9: Coupled cluster CC3 energy : -104.9276585190330024
Iter. 10: Coupled cluster CC3 energy : -104.9276581074673942
Iter. 11: Coupled cluster CC3 energy : -104.9276580356951030
Iter. 12: Coupled cluster CC3 energy : -104.9276580185449603
Iter. 13: Coupled cluster CC3 energy : -104.9276580042086948
Iter. 14: Coupled cluster CC3 energy : -104.9276580010251791
CC3 energy converged to within 0.10D-07 is -104.927658001025
Final 2-norm of the CC vector function: 6.12717875D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.9202488222
Total CC3 energy: -104.9276580010
+--------------------------------------------+
! 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= 0.201995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1319842377 3.5914738014
2 0.1755296004 4.7764033978
3 0.1952880263 5.3140575149
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.795673763338357
@@ 1 2 -104.752128400586017
@@ 1 3 -104.732369974739129
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2961 %
Double Excitation Contribution : 12.7039 %
||T1||/||T2|| : 2.6214
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 | | 0.889381 |
| 1 1 | 3 4 | 87 | | -0.280699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139792 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150503 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092119 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169489 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.148236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.186865
Printed all double excitations greater than 0.071285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8678 %
Double Excitation Contribution : 9.1322 %
||T1||/||T2|| : 3.1544
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 | | -0.606133 |
| 1 1 | 3 4 | 87 | | 0.292713 |
| 1 1 | 4 4 | 88 | | -0.613314 |
| 1 1 | 7 4 | 91 | | -0.251819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.081769 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.085538 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.081545 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.113628 |
| 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.073009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190649
Printed all double excitations greater than 0.060439
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6002 %
Double Excitation Contribution : 13.3998 %
||T1||/||T2|| : 2.5422
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 | | 0.671488 |
| 1 1 | 4 4 | 88 | | -0.568029 |
| 1 1 | 7 4 | 91 | | -0.272025 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.085498 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.149060 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.143275 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.182134 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.105109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.186118
Printed all double excitations greater than 0.073211
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= 0.195288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.131994 3.591732
2 0.175538 4.776634
3 0.195299 5.314361
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.732358820344118
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5917 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2963 %
Double Excitation Contribution : 12.7037 %
||T1||/||T2|| : 2.6214
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 | | 0.889379 |
| 1 1 | 3 4 | 87 | | -0.280710 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139792 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150502 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092121 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169485 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.148236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.186865
Printed all double excitations greater than 0.071285
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8676 %
Double Excitation Contribution : 9.1324 %
||T1||/||T2|| : 3.1544
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 | | -0.606075 |
| 1 1 | 3 4 | 87 | | 0.292695 |
| 1 1 | 4 4 | 88 | | -0.613362 |
| 1 1 | 7 4 | 91 | | -0.251840 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.081776 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.085559 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.081532 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.113615 |
| 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.073014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190649
Printed all double excitations greater than 0.060440
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5997 %
Double Excitation Contribution : 13.4003 %
||T1||/||T2|| : 2.5421
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 | | 0.671585 |
| 1 1 | 4 4 | 88 | | -0.567939 |
| 1 1 | 7 4 | 91 | | -0.271988 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | -0.085506 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | 0.149074 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | 0.143294 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | 4091 | -0.182144 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | 4181 | 0.105109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.186118
Printed all double excitations greater than 0.073213
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= 0.175538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132033 3.592794
2 0.175564 4.777351
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.752093577224187
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3137 %
Double Excitation Contribution : 12.6863 %
||T1||/||T2|| : 2.6235
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 | | 0.889470 |
| 1 1 | 3 4 | 87 | | -0.280734 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139671 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150402 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.092032 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169372 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.148155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.186884
Printed all double excitations greater than 0.071236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 4.7774 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8797 %
Double Excitation Contribution : 9.1203 %
||T1||/||T2|| : 3.1567
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 | | -0.606085 |
| 1 1 | 3 4 | 87 | | 0.292667 |
| 1 1 | 4 4 | 88 | | -0.613417 |
| 1 1 | 7 4 | 91 | | -0.251873 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.081757 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.085521 |
| 1 1 1 1 | 2 2 4 4 | 86 86 | 3741 | -0.081487 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | 3914 | -0.113549 |
| 1 1 1 1 | 7 6 4 4 | 91 90 | 4185 | -0.072967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.190662
Printed all double excitations greater than 0.060400
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.132033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.132109 3.594874
Converged root to diff. -0.000076 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.795548818193012
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.3510 %
Double Excitation Contribution : 12.6490 %
||T1||/||T2|| : 2.6279
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 | | 0.889673 |
| 1 1 | 3 4 | 87 | | -0.280755 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 85 85 | 3655 | -0.139460 |
| 1 1 1 1 | 2 1 4 4 | 86 85 | 3740 | 0.150240 |
| 1 1 1 1 | 3 1 4 4 | 87 85 | 3826 | 0.091836 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | 3913 | 0.169023 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | 4090 | -0.147998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9855
Printed all single excitations greater than 0.186924
Printed all double excitations greater than 0.071131
--------------------------
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= 0.200893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1004996000 2.7347332293
2 0.1192150516 3.2440065718
3 0.1957534495 5.3267223255
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -104.827158400998201
@@ 1 2 -104.808442949460002
@@ 1 3 -104.731904551499667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.0878 % / 0.5331 %
||T1||/||T2|| : 12.6516
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 | | 0.533149 |
| 1 1 | 2 4 | 86 | | -0.480641 |
| 1 1 | 4 4 | 88 | | -0.580737 |
| 1 1 | 6 4 | 90 | | 0.268326 |
| 1 1 | 7 4 | 91 | | -0.243615 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023790 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6333 %
Double Excitation Contribution (+/-): 0.0692 % / 2.2975 %
||T1||/||T2|| : 6.4228
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 | | 0.708996 |
| 1 1 | 2 4 | 86 | | 0.261436 |
| 1 1 | 3 4 | 87 | | -0.472310 |
| 1 1 | 4 4 | 88 | | 0.314352 |
| 1 1 | 7 4 | 91 | | 0.230900 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070853 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.084617 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.055910 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.044068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030768
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9115 %
Double Excitation Contribution (+/-): 0.0448 % / 3.0438 %
||T1||/||T2|| : 5.6016
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 | | 0.768849 |
| 1 1 | 4 4 | 88 | | -0.525845 |
| 1 1 | 7 4 | 91 | | -0.244799 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.059543 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.118796 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.068277 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.048811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035149
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= 0.195753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100501 2.734769
2 0.119218 3.244080
3 0.195757 5.326829
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -104.731900638990538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3791 %
Double Excitation Contribution (+/-): 0.0878 % / 0.5331 %
||T1||/||T2|| : 12.6515
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 | | 0.533185 |
| 1 1 | 2 4 | 86 | | -0.480629 |
| 1 1 | 4 4 | 88 | | -0.580721 |
| 1 1 | 6 4 | 90 | | 0.268319 |
| 1 1 | 7 4 | 91 | | -0.243604 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023793 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199378
Printed all double excitations greater than 0.015759
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6332 %
Double Excitation Contribution (+/-): 0.0692 % / 2.2975 %
||T1||/||T2|| : 6.4228
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 | | 0.709024 |
| 1 1 | 2 4 | 86 | | 0.261409 |
| 1 1 | 3 4 | 87 | | -0.472311 |
| 1 1 | 4 4 | 88 | | 0.314324 |
| 1 1 | 7 4 | 91 | | 0.230888 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070853 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.084618 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.055911 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.044068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197619
Printed all double excitations greater than 0.030769
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 5.3268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9115 %
Double Excitation Contribution (+/-): 0.0448 % / 3.0438 %
||T1||/||T2|| : 5.6016
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 | | 0.768848 |
| 1 1 | 4 4 | 88 | | -0.525846 |
| 1 1 | 7 4 | 91 | | -0.244800 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.059543 |
| 1 1 1 1 | 4 2 4 4 | 88 86 | (-) 3914 | 0.118796 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | -0.068277 |
| 1 1 1 1 | 7 2 4 4 | 91 86 | (-) 4181 | 0.048811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.196887
Printed all double excitations greater than 0.035148
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= 0.119218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100537 2.735763
2 0.119326 3.247022
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= 0.119326
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100537 2.735762
2 0.119326 3.247020
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -104.808332203575134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3801 %
Double Excitation Contribution (+/-): 0.0876 % / 0.5323 %
||T1||/||T2|| : 12.6616
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 | | 0.533724 |
| 1 1 | 2 4 | 86 | | -0.480454 |
| 1 1 | 4 4 | 88 | | -0.580507 |
| 1 1 | 6 4 | 90 | | 0.268206 |
| 1 1 | 7 4 | 91 | | -0.243409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023809 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015747
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 3.2470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6471 %
Double Excitation Contribution (+/-): 0.0691 % / 2.2838 %
||T1||/||T2|| : 6.4421
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 | | 0.709735 |
| 1 1 | 2 4 | 86 | | 0.260837 |
| 1 1 | 3 4 | 87 | | -0.472397 |
| 1 1 | 4 4 | 88 | | 0.313669 |
| 1 1 | 7 4 | 91 | | 0.230595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 4 4 | 86 85 | (-) 3740 | 0.070677 |
| 1 1 1 1 | 4 1 4 4 | 88 85 | (-) 3913 | 0.084318 |
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.055810 |
| 1 1 1 1 | 4 3 4 4 | 88 87 | (-) 3915 | -0.043888 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197633
Printed all double excitations greater than 0.030679
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.100537
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.100542 2.735892
Converged root to diff. -0.000005 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -104.827115832360207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.7359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3801 %
Double Excitation Contribution (+/-): 0.0876 % / 0.5323 %
||T1||/||T2|| : 12.6616
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 | | 0.533724 |
| 1 1 | 2 4 | 86 | | -0.480454 |
| 1 1 | 4 4 | 88 | | -0.580507 |
| 1 1 | 6 4 | 90 | | 0.268206 |
| 1 1 | 7 4 | 91 | | -0.243409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 4 4 | 90 85 | (-) 4090 | -0.023809 |
| 1 1 1 1 | 6 2 4 4 | 90 86 | (-) 4091 | 0.019511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9924
Printed all single excitations greater than 0.199379
Printed all double excitations greater than 0.015747
*******************************************************************************
--------------------------
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= 0.276536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390614988 3.7840558736
2 0.2314270556 6.2974505274
3 0.2690917432 7.3223588123
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.788596502189606
@@ 2 2 -104.696230945392998
@@ 2 3 -104.658566257813860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8201 %
Double Excitation Contribution : 15.1799 %
||T1||/||T2|| : 2.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.849216 |
| 2 1 | 2 4 | 47 | | -0.353777 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097916 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128790 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162729 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.204157 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150543 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.079794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.184196
Printed all double excitations greater than 0.077923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0258 %
Double Excitation Contribution : 13.9742 %
||T1||/||T2|| : 2.4811
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 | | 0.359199 |
| 2 1 | 2 4 | 47 | | 0.847528 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119632 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207514 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134845 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077184 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.081978 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.185500
Printed all double excitations greater than 0.074764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8477 %
Double Excitation Contribution : 16.1523 %
||T1||/||T2|| : 2.2784
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 | | 0.911698 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085332 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097859 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.083764 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.081790 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.156073 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.190445 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.159610 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.095250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.183137
Printed all double excitations greater than 0.080380
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= 0.269092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139076 3.784440
2 0.231440 6.297799
3 0.269108 7.322805
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -104.658549869605977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8202 %
Double Excitation Contribution : 15.1798 %
||T1||/||T2|| : 2.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.849220 |
| 2 1 | 2 4 | 47 | | -0.353769 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097914 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128792 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162729 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.204157 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150544 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.079793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.184196
Printed all double excitations greater than 0.077923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0259 %
Double Excitation Contribution : 13.9741 %
||T1||/||T2|| : 2.4812
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 | | 0.359191 |
| 2 1 | 2 4 | 47 | | 0.847532 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119634 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207513 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134844 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077182 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.081977 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.185500
Printed all double excitations greater than 0.074764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8516 %
Double Excitation Contribution : 16.1484 %
||T1||/||T2|| : 2.2787
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 | | 0.911721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085312 |
| 2 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097839 |
| 1 1 2 1 | 25 13 1 3 | 85 69 | 6477 | -0.083737 |
| 1 1 2 1 | 25 16 1 3 | 85 72 | 6759 | -0.081767 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | 6760 | 0.156060 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | 6762 | 0.190421 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | 6764 | -0.159599 |
| 4 1 3 1 | 3 16 1 3 | 91 72 | 6765 | 0.095234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.183141
Printed all double excitations greater than 0.080370
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= 0.231440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139154 3.786571
2 0.231511 6.299744
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.696146675336252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8606 %
Double Excitation Contribution : 15.1394 %
||T1||/||T2|| : 2.3676
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 | | 0.849440 |
| 2 1 | 2 4 | 47 | | -0.353814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097761 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128592 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162569 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.203830 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150393 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.079556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.184240
Printed all double excitations greater than 0.077819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0640 %
Double Excitation Contribution : 13.9360 %
||T1||/||T2|| : 2.4851
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 | | 0.359246 |
| 2 1 | 2 4 | 47 | | 0.847733 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119447 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135232 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207199 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134703 |
| 2 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.076953 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.081880 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.080773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.185541
Printed all double excitations greater than 0.074662
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139340 3.791631
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139340 3.791622
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 -104.788318444667738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9451 %
Double Excitation Contribution : 15.0549 %
||T1||/||T2|| : 2.3754
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 | | 0.849905 |
| 2 1 | 2 4 | 47 | | -0.353894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097428 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | 6475 | -0.128274 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | 6476 | 0.162240 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | 6478 | 0.203110 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | 6480 | -0.150077 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | 6481 | 0.078968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.184331
Printed all double excitations greater than 0.077601
*******************************************************************************
--------------------------
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= 0.263117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236766014 3.3654115178
2 0.2156140492 5.8671567348
3 0.2591841288 7.0527589106
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -104.803981399648507
@@ 2 2 -104.712043951789965
@@ 2 3 -104.668473872199357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7339 %
Double Excitation Contribution (+/-): 0.0347 % / 2.2314 %
||T1||/||T2|| : 6.5673
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 | | 0.824004 |
| 2 1 | 2 4 | 47 | | -0.514407 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.052109 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062583 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.072203 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0271 % / 3.1926 %
||T1||/||T2|| : 5.4826
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 | | 0.491733 |
| 2 1 | 2 4 | 47 | | 0.781656 |
| 2 1 | 3 4 | 48 | | -0.251058 |
| 2 1 | 4 4 | 49 | | 0.223939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047427 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.039964 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.058030 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.086349 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062724 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.041982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1407 %
Double Excitation Contribution (+/-): 0.0399 % / 2.8194 %
||T1||/||T2|| : 5.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.290528 |
| 2 1 | 3 4 | 48 | | 0.931693 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.065458 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.069822 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.087090 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.064929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
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= 0.259184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123678 3.365462
2 0.215616 5.867221
3 0.259186 7.052810
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 -104.668471990882850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7339 %
Double Excitation Contribution (+/-): 0.0347 % / 2.2314 %
||T1||/||T2|| : 6.5673
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 | | 0.824001 |
| 2 1 | 2 4 | 47 | | -0.514411 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.052108 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062583 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.072202 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0271 % / 3.1926 %
||T1||/||T2|| : 5.4826
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 | | 0.491743 |
| 2 1 | 2 4 | 47 | | 0.781649 |
| 2 1 | 3 4 | 48 | | -0.251062 |
| 2 1 | 4 4 | 49 | | 0.223938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047426 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.039964 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.058031 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.086350 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062724 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.041982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1407 %
Double Excitation Contribution (+/-): 0.0399 % / 2.8194 %
||T1||/||T2|| : 5.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | 0.290528 |
| 2 1 | 3 4 | 48 | | 0.931693 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 16 1 3 | 85 72 | (-) 6759 | 0.065458 |
| 1 1 2 1 | 26 16 1 3 | 86 72 | (-) 6760 | -0.069821 |
| 1 1 2 1 | 28 16 1 3 | 88 72 | (-) 6762 | -0.087090 |
| 4 1 3 1 | 2 16 1 3 | 90 72 | (-) 6764 | 0.064929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
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= 0.215616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123728 3.366811
2 0.215679 5.868922
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -104.711979093876678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7396 %
Double Excitation Contribution (+/-): 0.0346 % / 2.2258 %
||T1||/||T2|| : 6.5757
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 | | 0.823943 |
| 2 1 | 2 4 | 47 | | -0.514543 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.052009 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062499 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.072100 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7872 %
Double Excitation Contribution (+/-): 0.0270 % / 3.1857 %
||T1||/||T2|| : 5.4887
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 | | 0.492067 |
| 2 1 | 2 4 | 47 | | 0.781511 |
| 2 1 | 3 4 | 48 | | -0.251031 |
| 2 1 | 4 4 | 49 | | 0.223897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049227 |
| 2 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056477 |
| 2 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047382 |
| 2 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047561 |
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.039897 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.057969 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.086245 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062684 |
| 4 1 3 1 | 1 13 1 3 | 89 69 | (-) 6481 | -0.041923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035848
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123840 3.369865
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123840 3.369863
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -104.803817805238353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7564 %
Double Excitation Contribution (+/-): 0.0346 % / 2.2090 %
||T1||/||T2|| : 6.6008
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 | | 0.823945 |
| 2 1 | 2 4 | 47 | | -0.514671 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 23 13 1 3 | 83 69 | (-) 6475 | 0.051812 |
| 1 1 2 1 | 24 13 1 3 | 84 69 | (-) 6476 | -0.062313 |
| 1 1 2 1 | 26 13 1 3 | 86 69 | (-) 6478 | -0.071738 |
| 1 1 2 1 | 28 13 1 3 | 88 69 | (-) 6480 | 0.062276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029957
*******************************************************************************
--------------------------
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= 0.276536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1390614988 3.7840558736
2 0.2314270556 6.2974505274
3 0.2690917432 7.3223588123
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.788596502189606
@@ 3 2 -104.696230945393026
@@ 3 3 -104.658566257813874
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8201 %
Double Excitation Contribution : 15.1799 %
||T1||/||T2|| : 2.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.849216 |
| 3 1 | 2 4 | 47 | | -0.353777 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097916 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128790 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162729 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.204157 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150543 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.079794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.184196
Printed all double excitations greater than 0.077923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0258 %
Double Excitation Contribution : 13.9742 %
||T1||/||T2|| : 2.4811
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 | | 0.359199 |
| 3 1 | 2 4 | 47 | | 0.847528 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119632 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207514 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134845 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077184 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.081978 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.185500
Printed all double excitations greater than 0.074764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3224 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8477 %
Double Excitation Contribution : 16.1523 %
||T1||/||T2|| : 2.2784
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 | | 0.911698 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085332 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097859 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.083764 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.081790 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.156073 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.190445 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.159610 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.095250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.183137
Printed all double excitations greater than 0.080380
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= 0.269092
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139076 3.784440
2 0.231440 6.297799
3 0.269108 7.322805
Converged root to diff. -0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -104.658549869605977
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8202 %
Double Excitation Contribution : 15.1798 %
||T1||/||T2|| : 2.3638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.849220 |
| 3 1 | 2 4 | 47 | | -0.353769 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097914 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128792 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162729 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.204157 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150544 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.079793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.184196
Printed all double excitations greater than 0.077923
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0259 %
Double Excitation Contribution : 13.9741 %
||T1||/||T2|| : 2.4812
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 | | 0.359191 |
| 3 1 | 2 4 | 47 | | 0.847532 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119634 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135372 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207513 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134844 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.077182 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.081977 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.185500
Printed all double excitations greater than 0.074764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.3228 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8516 %
Double Excitation Contribution : 16.1484 %
||T1||/||T2|| : 2.2787
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 | | 0.911721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.085312 |
| 3 1 1 1 | 9 15 3 3 | 39 71 | 6619 | 0.097839 |
| 1 1 3 1 | 19 13 1 3 | 85 69 | 6477 | -0.083737 |
| 1 1 3 1 | 19 16 1 3 | 85 72 | 6759 | -0.081767 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | 6760 | 0.156060 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | 6762 | 0.190421 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | 6764 | -0.159599 |
| 1 1 3 1 | 25 16 1 3 | 91 72 | 6765 | 0.095234 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.183141
Printed all double excitations greater than 0.080370
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= 0.231440
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139154 3.786571
2 0.231511 6.299744
Converged root to diff. -0.000071 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.696146675336280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8606 %
Double Excitation Contribution : 15.1394 %
||T1||/||T2|| : 2.3676
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 | | 0.849440 |
| 3 1 | 2 4 | 47 | | -0.353814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097761 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128592 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162569 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.203830 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150393 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.079556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.184240
Printed all double excitations greater than 0.077819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.2997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0640 %
Double Excitation Contribution : 13.9360 %
||T1||/||T2|| : 2.4851
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 | | 0.359246 |
| 3 1 | 2 4 | 47 | | 0.847733 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | 6617 | -0.119447 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | 6618 | 0.135232 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | 0.207199 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | 6622 | -0.134703 |
| 3 1 1 1 | 13 15 3 3 | 43 71 | 6623 | 0.076953 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.081880 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.080773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.185541
Printed all double excitations greater than 0.074662
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139154
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139340 3.791631
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.139340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.139340 3.791622
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 -104.788318444667738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.9451 %
Double Excitation Contribution : 15.0549 %
||T1||/||T2|| : 2.3754
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 | | 0.849905 |
| 3 1 | 2 4 | 47 | | -0.353894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 15 3 3 | 40 71 | 6620 | -0.097428 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | 6475 | -0.128274 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | 6476 | 0.162240 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | 6478 | 0.203110 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | 6480 | -0.150077 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | 6481 | 0.078968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.184331
Printed all double excitations greater than 0.077601
*******************************************************************************
--------------------------
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= 0.263117
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1236766014 3.3654115178
2 0.2156140492 5.8671567348
3 0.2591841288 7.0527589106
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -104.803981399648507
@@ 3 2 -104.712043951789980
@@ 3 3 -104.668473872199357
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7339 %
Double Excitation Contribution (+/-): 0.0347 % / 2.2314 %
||T1||/||T2|| : 6.5673
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 | | 0.824004 |
| 3 1 | 2 4 | 47 | | -0.514407 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.052109 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062583 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.072203 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0271 % / 3.1926 %
||T1||/||T2|| : 5.4826
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 | | 0.491733 |
| 3 1 | 2 4 | 47 | | 0.781656 |
| 3 1 | 3 4 | 48 | | -0.251058 |
| 3 1 | 4 4 | 49 | | 0.223939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047427 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.039964 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.058030 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.086349 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062724 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.041982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1407 %
Double Excitation Contribution (+/-): 0.0399 % / 2.8194 %
||T1||/||T2|| : 5.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.290528 |
| 3 1 | 3 4 | 48 | | 0.931693 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.065458 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.069822 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.087090 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.064929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
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= 0.259184
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123678 3.365462
2 0.215616 5.867221
3 0.259186 7.052810
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 -104.668471990882850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3655 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7339 %
Double Excitation Contribution (+/-): 0.0347 % / 2.2314 %
||T1||/||T2|| : 6.5673
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 | | 0.824001 |
| 3 1 | 2 4 | 47 | | -0.514411 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.052108 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062583 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.072202 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197721
Printed all double excitations greater than 0.030107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 0.0271 % / 3.1926 %
||T1||/||T2|| : 5.4826
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 | | 0.491743 |
| 3 1 | 2 4 | 47 | | 0.781649 |
| 3 1 | 3 4 | 48 | | -0.251062 |
| 3 1 | 4 4 | 49 | | 0.223938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049301 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056544 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047426 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047606 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.039964 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.058031 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.086350 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062724 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.041982 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.035887
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0528 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1407 %
Double Excitation Contribution (+/-): 0.0399 % / 2.8194 %
||T1||/||T2|| : 5.8287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | 0.290528 |
| 3 1 | 3 4 | 48 | | 0.931693 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 16 1 3 | 85 72 | (-) 6759 | 0.065458 |
| 1 1 3 1 | 20 16 1 3 | 86 72 | (-) 6760 | -0.069821 |
| 1 1 3 1 | 22 16 1 3 | 88 72 | (-) 6762 | -0.087090 |
| 1 1 3 1 | 24 16 1 3 | 90 72 | (-) 6764 | 0.064929 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033819
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= 0.215616
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123728 3.366811
2 0.215679 5.868922
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -104.711979093876707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7396 %
Double Excitation Contribution (+/-): 0.0346 % / 2.2258 %
||T1||/||T2|| : 6.5757
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 | | 0.823943 |
| 3 1 | 2 4 | 47 | | -0.514543 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.052009 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062499 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.072100 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197727
Printed all double excitations greater than 0.030069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7872 %
Double Excitation Contribution (+/-): 0.0270 % / 3.1857 %
||T1||/||T2|| : 5.4887
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 | | 0.492067 |
| 3 1 | 2 4 | 47 | | 0.781511 |
| 3 1 | 3 4 | 48 | | -0.251031 |
| 3 1 | 4 4 | 49 | | 0.223897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 15 3 3 | 37 71 | (-) 6617 | 0.049227 |
| 3 1 1 1 | 8 15 3 3 | 38 71 | (-) 6618 | -0.056477 |
| 3 1 1 1 | 10 15 3 3 | 40 71 | (-) 6620 | -0.047382 |
| 3 1 1 1 | 12 15 3 3 | 42 71 | (-) 6622 | 0.047561 |
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.039897 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.057969 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.086245 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062684 |
| 1 1 3 1 | 23 13 1 3 | 89 69 | (-) 6481 | -0.041923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.196761
Printed all double excitations greater than 0.035848
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123840 3.369865
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.123840
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.123840 3.369863
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -104.803817805238353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7564 %
Double Excitation Contribution (+/-): 0.0346 % / 2.2090 %
||T1||/||T2|| : 6.6008
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 | | 0.823945 |
| 3 1 | 2 4 | 47 | | -0.514671 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 13 1 3 | 83 69 | (-) 6475 | 0.051812 |
| 1 1 3 1 | 18 13 1 3 | 84 69 | (-) 6476 | -0.062313 |
| 1 1 3 1 | 20 13 1 3 | 86 69 | (-) 6478 | -0.071738 |
| 1 1 3 1 | 22 13 1 3 | 88 69 | (-) 6480 | 0.062276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.197744
Printed all double excitations greater than 0.029957
*******************************************************************************
--------------------------
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= 0.537223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2666261147 7.2552656478
2 0.3958761439 10.7723378517
3 0.4954694333 13.4824091145
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.661031886315300
@@ 4 2 -104.531781857106125
@@ 4 3 -104.432188567700081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3763 %
Double Excitation Contribution : 15.6237 %
||T1||/||T2|| : 2.3239
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 | | 0.914160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.082527 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.082527 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.103552 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123858 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.151090 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.192604 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.183713
Printed all double excitations greater than 0.079054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5008 %
Double Excitation Contribution : 99.4992 %
||T1||/||T2|| : 0.0709
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 | | 0.018768 |
| 4 1 | 2 4 | 20 | | 0.044744 |
| 4 1 | 3 4 | 21 | | 0.050360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.429659 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.410016 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.410016 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.336085 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.324512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8625
Printed all single excitations greater than 0.014153
Printed all double excitations greater than 0.199499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1793 %
Double Excitation Contribution : 95.8207 %
||T1||/||T2|| : 0.2088
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 | | -0.179353 |
| 4 1 | 2 4 | 20 | | 0.091075 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.450740 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.219975 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.402245 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.215493 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.276472 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.409885 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8630
Printed all single excitations greater than 0.040887
Printed all double excitations greater than 0.195776
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= 0.495469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266715 7.257675
2 0.396316 10.784296
3 0.495949 13.495459
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= 0.495949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266714 7.257649
2 0.396311 10.784161
3 0.495944 13.495311
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.431714415018121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.4159 %
Double Excitation Contribution : 15.5841 %
||T1||/||T2|| : 2.3274
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 | | 0.914377 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.082361 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.082361 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.103405 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123702 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.150946 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.192340 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.183756
Printed all double excitations greater than 0.078953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5047 %
Double Excitation Contribution : 99.4953 %
||T1||/||T2|| : 0.0712
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 | | 0.019110 |
| 4 1 | 2 4 | 20 | | 0.044874 |
| 4 1 | 3 4 | 21 | | 0.050496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.429314 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.409894 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.409893 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.336115 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.324555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8623
Printed all single excitations greater than 0.014208
Printed all double excitations greater than 0.199495
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.4953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.1667 %
Double Excitation Contribution : 95.8333 %
||T1||/||T2|| : 0.2085
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 | | -0.178827 |
| 4 1 | 2 4 | 20 | | 0.091384 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | 0.450674 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.220008 |
| 4 1 1 1 | 1 22 1 2 | 1 50 | 11483 | 0.402167 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | 0.214848 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | 11479 | -0.276154 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.410049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8626
Printed all single excitations greater than 0.040825
Printed all double excitations greater than 0.195789
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= 0.396311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266917 7.263176
2 0.397310 10.811359
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= 0.397310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.266915 7.263127
2 0.397300 10.811096
Converged root to diff. 0.000010 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.530357537637641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.5076 %
Double Excitation Contribution : 15.4924 %
||T1||/||T2|| : 2.3355
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 | | 0.914878 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.081995 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.081995 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.103058 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.123308 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.150626 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.191741 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.183856
Printed all double excitations greater than 0.078721
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.5135 %
Double Excitation Contribution : 99.4865 %
||T1||/||T2|| : 0.0718
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 | | 0.019940 |
| 4 1 | 2 4 | 20 | | 0.045105 |
| 4 1 | 3 4 | 21 | | 0.050831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | 4276 | -0.428645 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | 0.409613 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | 0.409613 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | -0.336146 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.324569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8618
Printed all single excitations greater than 0.014332
Printed all double excitations greater than 0.199486
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.266915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267165 7.269917
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267164 7.269905
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.660493892272768
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.6179 %
Double Excitation Contribution : 15.3821 %
||T1||/||T2|| : 2.3454
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 | | 0.915480 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 4 4 | 47 46 | 4277 | -0.081542 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | 4370 | -0.081542 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | 4371 | 0.102648 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | 11477 | -0.122876 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | 11478 | 0.150244 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | 11480 | 0.190997 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | 11482 | -0.141139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.183976
Printed all double excitations greater than 0.078440
*******************************************************************************
--------------------------
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= 0.516532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2672158926 7.2713143213
2 0.3928404877 10.6897334443
3 0.4731798949 12.8758799210
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -104.660442108399081
@@ 4 2 -104.534817513314792
@@ 4 3 -104.454478106109747
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9138 %
Double Excitation Contribution (+/-): 0.0344 % / 3.0518 %
||T1||/||T2|| : 5.6037
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 | | 0.978793 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.039725 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.065012 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078963 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.097075 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035135
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0275 %
Double Excitation Contribution (+/-): 0.1119 % / 99.8606 %
||T1||/||T2|| : 0.0166
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 | | -0.008561 |
| 2 3 | 2 1 | 41 | | 0.007387 |
| 3 2 | 1 1 | 25 | | 0.008561 |
| 3 2 | 2 1 | 26 | | -0.007387 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.472929 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.451299 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.451299 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.376324 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8791
Printed all single excitations greater than 0.003319
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8674 %
Double Excitation Contribution (+/-): 0.2110 % / 72.9216 %
||T1||/||T2|| : 0.6061
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 | | 0.481856 |
| 4 1 | 2 4 | 20 | | -0.188567 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.410892 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.223690 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.217516 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.554738 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.206720 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.103668
Printed all double excitations greater than 0.171035
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= 0.473180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267284 7.273164
2 0.393281 10.701722
3 0.473655 12.888819
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= 0.473655
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267283 7.273150
2 0.393276 10.701593
3 0.473650 12.888682
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -104.454007648240946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9232 %
Double Excitation Contribution (+/-): 0.0344 % / 3.0424 %
||T1||/||T2|| : 5.6126
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 | | 0.978838 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.039594 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064923 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078851 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.096886 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0279 %
Double Excitation Contribution (+/-): 0.1121 % / 99.8600 %
||T1||/||T2|| : 0.0167
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 | | -0.008618 |
| 2 3 | 2 1 | 41 | | 0.007425 |
| 3 2 | 1 1 | 25 | | 0.008618 |
| 3 2 | 2 1 | 26 | | -0.007425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.472614 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.451178 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.451178 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.376258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8788
Printed all single excitations greater than 0.003339
Printed all double excitations greater than 0.199972
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7583 %
Double Excitation Contribution (+/-): 0.2106 % / 73.0312 %
||T1||/||T2|| : 0.6044
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 | | 0.480554 |
| 4 1 | 2 4 | 20 | | -0.188994 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | 0.410968 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | 0.224243 |
| 2 1 3 1 | 12 21 1 2 | 51 49 | (-) 11479 | -0.217427 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | 0.555226 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | -0.207173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9404
Printed all single excitations greater than 0.103457
Printed all double excitations greater than 0.171163
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= 0.393276
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267409 7.276582
2 0.394058 10.722853
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= 0.394058
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267409 7.276570
2 0.394050 10.722653
Converged root to diff. 0.000007 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -104.533607750728393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution (+/-): 0.0344 % / 3.0225 %
||T1||/||T2|| : 5.6314
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 | | 0.978939 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.039355 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064647 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078633 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.096526 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7227 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 0.0284 %
Double Excitation Contribution (+/-): 0.1125 % / 99.8591 %
||T1||/||T2|| : 0.0169
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 | | -0.008706 |
| 2 3 | 2 1 | 41 | | 0.007489 |
| 3 2 | 1 1 | 25 | | 0.008706 |
| 3 2 | 2 1 | 26 | | -0.007489 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 4 | 46 46 | (-) 4276 | -0.471950 |
| 3 2 1 1 | 2 1 4 4 | 47 46 | (-) 4277 | 0.450916 |
| 3 2 1 1 | 1 2 4 4 | 46 47 | (-) 4370 | 0.450916 |
| 3 2 1 1 | 2 2 4 4 | 47 47 | (-) 4371 | -0.376313 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.8782
Printed all single excitations greater than 0.003370
Printed all double excitations greater than 0.199972
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267602 7.281831
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.267602
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267602 7.281828
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -104.660055728745633
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9722 %
Double Excitation Contribution (+/-): 0.0343 % / 2.9935 %
||T1||/||T2|| : 5.6593
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 | | 0.979080 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 2 | 1 50 | (-) 11483 | -0.038945 |
| 2 1 3 1 | 10 21 1 2 | 49 49 | (-) 11477 | 0.064343 |
| 2 1 3 1 | 11 21 1 2 | 50 49 | (-) 11478 | -0.078316 |
| 2 1 3 1 | 13 21 1 2 | 52 49 | (-) 11480 | -0.095938 |
| 2 1 3 1 | 15 21 1 2 | 54 49 | (-) 11482 | 0.074137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.196949
Printed all double excitations greater than 0.034801
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -104.6061502700
Total MP2 energy: -104.9022474617
Total CC2 energy: -104.9077593329
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1416190 | 3.85365 | 31081.783 | 94.71 |
| ^1A1 | 2 | 0.1786028 | 4.86003 | 39198.779 | 96.53 |
| ^1A1 | 3 | 0.2090497 | 5.68853 | 45881.104 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0970209 | 2.64007 | 21293.631 | 99.63 |
| ^3A1 | 2 | 0.1253755 | 3.41164 | 27516.735 | 99.31 |
| ^3A1 | 3 | 0.2053258 | 5.58720 | 45063.800 | 99.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1525300 | 4.15055 | 33476.466 | 94.35 |
| ^1B1 | 2 | 0.2430076 | 6.61257 | 53334.010 | 94.87 |
| ^1B1 | 3 | 0.2841691 | 7.73264 | 62367.918 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1297092 | 3.52957 | 28467.880 | 99.35 |
| ^3B1 | 2 | 0.2245011 | 6.10898 | 49272.286 | 98.91 |
| ^3B1 | 3 | 0.2685413 | 7.30738 | 58937.994 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1525300 | 4.15055 | 33476.466 | 94.35 |
| ^1B2 | 2 | 0.2430076 | 6.61257 | 53334.010 | 94.87 |
| ^1B2 | 3 | 0.2841691 | 7.73264 | 62367.918 | 95.16 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1297092 | 3.52957 | 28467.880 | 99.35 |
| ^3B2 | 2 | 0.2245011 | 6.10898 | 49272.286 | 98.91 |
| ^3B2 | 3 | 0.2685413 | 7.30738 | 58937.994 | 99.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2824376 | 7.68552 | 61987.890 | 94.57 |
| ^1A2 | 2 | 0.5773715 | 15.71108 | 126718.386 | 0.44 |
| ^1A2 | 3 | 0.6357635 | 17.30000 | 139533.950 | 94.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2786031 | 7.58118 | 61146.310 | 99.29 |
| ^3A2 | 2 | 0.5767692 | 15.69469 | 126586.212 | 0.01 |
| ^3A2 | 3 | 0.6314589 | 17.18287 | 138589.211 | 99.12 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7661403098
2 ^1A1 -104.7291565529
3 ^1A1 -104.6987096403
1 ^3A1 -104.8107384113
2 ^3A1 -104.7823838628
3 ^3A1 -104.7024335493
1 ^1B1 -104.7552293272
2 ^1B1 -104.6647516998
3 ^1B1 -104.6235901873
1 ^3B1 -104.7780501285
2 ^3B1 -104.6832582757
3 ^3B1 -104.6392180713
1 ^1B2 -104.7552293272
2 ^1B2 -104.6647516998
3 ^1B2 -104.6235901873
1 ^3B2 -104.7780501285
2 ^3B2 -104.6832582757
3 ^3B2 -104.6392180713
1 ^1A2 -104.6253217202
2 ^1A2 -104.3303878770
3 ^1A2 -104.2719958736
1 ^3A2 -104.6291562406
2 ^3A2 -104.3309901073
3 ^3A2 -104.2763004181
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.9077593329
Total CCSD energy: -104.9202488222
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1376321 | 3.74516 | 30206.750 | 90.53 |
| ^1A1 | 2 | 0.1779460 | 4.84216 | 39054.636 | 93.05 |
| ^1A1 | 3 | 0.2019952 | 5.49657 | 44332.811 | 90.50 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.0992520 | 2.70078 | 21783.297 | 99.47 |
| ^3A1 | 2 | 0.1224630 | 3.33239 | 26877.512 | 98.36 |
| ^3A1 | 3 | 0.2008935 | 5.46659 | 44091.024 | 97.90 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1460311 | 3.97371 | 32050.116 | 88.72 |
| ^1B1 | 2 | 0.2376715 | 6.46737 | 52162.870 | 89.77 |
| ^1B1 | 3 | 0.2765363 | 7.52493 | 60692.693 | 88.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1267023 | 3.44774 | 27807.938 | 98.42 |
| ^3B1 | 2 | 0.2203736 | 5.99667 | 48366.412 | 97.70 |
| ^3B1 | 3 | 0.2631171 | 7.15978 | 57747.525 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1460311 | 3.97371 | 32050.116 | 88.72 |
| ^1B2 | 2 | 0.2376715 | 6.46737 | 52162.870 | 89.77 |
| ^1B2 | 3 | 0.2765363 | 7.52493 | 60692.693 | 88.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1267023 | 3.44774 | 27807.938 | 98.42 |
| ^3B2 | 2 | 0.2203736 | 5.99667 | 48366.412 | 97.70 |
| ^3B2 | 3 | 0.2631171 | 7.15978 | 57747.525 | 97.99 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2731945 | 7.43400 | 59959.252 | 87.99 |
| ^1A2 | 2 | 0.4323865 | 11.76584 | 94897.867 | 1.14 |
| ^1A2 | 3 | 0.5372233 | 14.61859 | 117906.888 | 2.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2720398 | 7.40258 | 59705.828 | 97.86 |
| ^3A2 | 2 | 0.4258910 | 11.58908 | 93472.272 | 0.05 |
| ^3A2 | 3 | 0.5165320 | 14.05555 | 113365.674 | 1.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7826167420
2 ^1A1 -104.7423028074
3 ^1A1 -104.7182536719
1 ^3A1 -104.8209968178
2 ^3A1 -104.7977858663
3 ^3A1 -104.7193553343
1 ^1B1 -104.7742177474
2 ^1B1 -104.6825772951
3 ^1B1 -104.6437125612
1 ^3B1 -104.7935465318
2 ^3B1 -104.6998752313
3 ^3B1 -104.6571317364
1 ^1B2 -104.7742177474
2 ^1B2 -104.6825772951
3 ^1B2 -104.6437125612
1 ^3B2 -104.7935465318
2 ^3B2 -104.6998752313
3 ^3B2 -104.6571317364
1 ^1A2 -104.6470543668
2 ^1A2 -104.4878623218
3 ^1A2 -104.3830255051
1 ^3A2 -104.6482090486
2 ^3A2 -104.4943578118
3 ^3A2 -104.4037167991
Total SCF energy: -104.6061502700
Total RSTAR energy: -104.9202488222
Total CC3 energy: -104.9276580010
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1321092 | 3.59487 | 28994.614 | 87.35 |
| ^1A1 | 2 | 0.1755644 | 4.77735 | 38531.937 | 90.88 |
| ^1A1 | 3 | 0.1952992 | 5.31436 | 42863.215 | 86.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1005422 | 2.73589 | 22066.455 | 99.38 |
| ^3A1 | 2 | 0.1193258 | 3.24702 | 26188.985 | 97.65 |
| ^3A1 | 3 | 0.1957574 | 5.32683 | 42963.774 | 96.91 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1393396 | 3.79162 | 30581.497 | 84.95 |
| ^1B1 | 2 | 0.2315113 | 6.29974 | 50810.862 | 86.06 |
| ^1B1 | 3 | 0.2691081 | 7.32280 | 59062.407 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1238402 | 3.36986 | 27179.781 | 97.76 |
| ^3B1 | 2 | 0.2156789 | 5.86892 | 47336.048 | 96.79 |
| ^3B1 | 3 | 0.2591860 | 7.05281 | 56884.754 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1393396 | 3.79162 | 30581.497 | 84.95 |
| ^1B2 | 2 | 0.2315113 | 6.29974 | 50810.862 | 86.06 |
| ^1B2 | 3 | 0.2691081 | 7.32280 | 59062.407 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1238402 | 3.36986 | 27179.781 | 97.76 |
| ^3B2 | 2 | 0.2156789 | 5.86892 | 47336.048 | 96.79 |
| ^3B2 | 3 | 0.2591860 | 7.05281 | 56884.754 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2671641 | 7.26991 | 58635.744 | 84.62 |
| ^1A2 | 2 | 0.3973005 | 10.81110 | 87197.372 | 0.51 |
| ^1A2 | 3 | 0.4959436 | 13.49531 | 108847.035 | 4.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2676023 | 7.28183 | 58731.910 | 96.97 |
| ^3A2 | 2 | 0.3940503 | 10.72265 | 86484.033 | 0.03 |
| ^3A2 | 3 | 0.4736504 | 12.88868 | 103954.236 | 26.76 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -104.7955488182
2 ^1A1 -104.7520935772
3 ^1A1 -104.7323588203
1 ^3A1 -104.8271158324
2 ^3A1 -104.8083322036
3 ^3A1 -104.7319006390
1 ^1B1 -104.7883184447
2 ^1B1 -104.6961466753
3 ^1B1 -104.6585498696
1 ^3B1 -104.8038178052
2 ^3B1 -104.7119790939
3 ^3B1 -104.6684719909
1 ^1B2 -104.7883184447
2 ^1B2 -104.6961466753
3 ^1B2 -104.6585498696
1 ^3B2 -104.8038178052
2 ^3B2 -104.7119790939
3 ^3B2 -104.6684719909
1 ^1A2 -104.6604938923
2 ^1A2 -104.5303575376
3 ^1A2 -104.4317144150
1 ^3A2 -104.6600557287
2 ^3A2 -104.5336077507
3 ^3A2 -104.4540076482
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14239.082 1432.919
Date and time (Linux) : Wed Oct 9 17:10:47 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 57 minutes 21 seconds
Total wall time used in DALTON: 23 minutes 53 seconds
Date and time (Linux) : Wed Oct 9 17:10:47 2019
Host name : nazare076.cluster
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