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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 17:08:03 2019
Host name : nazare079.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.500
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 0.40454534 Isotope 1
3 : 0.00000000 0.00000000 -1.09545466 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0954546611
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4045453389
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 : 0.793766 0.000000
Max interatomic separation is 0.7938 Angstrom ( 1.5000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.7938 Angstrom ( 1.5000 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 0.793766
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.228329 0.000000 1.000000 0.000000
IC 3.228329 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 156545.06 MHz ( 5.221781 cm-1)
@ Nuclear repulsion energy : 18.000000000000 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 0.35454407 0.90116107 3.00594978
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: 1.10 seconds
Total wall time used in HERMIT: 0.25 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
-26.385978 -2.930256 -1.359953 -0.528216 -0.179379
-0.105418
Huckel EWMO eigenvalues for symmetry : 2
-0.745388 -0.114612
Huckel EWMO eigenvalues for symmetry : 3
-0.745388 -0.114612
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:08:04 2019
Host name : nazare079.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 12 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.34 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -105.556706175 3.15D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.933629
@ MULPOP Li 0.71; F -0.71;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -105.949300807 7.64D-01 -3.93D-01 4 1 1 0
Virial theorem: -V/T = 1.965496
@ MULPOP Li 0.23; F -0.23;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -106.003259262 3.36D-01 -5.40D-02 4 1 1 0
Virial theorem: -V/T = 1.959138
@ MULPOP Li 0.16; F -0.16;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -106.017348083 1.56D-01 -1.41D-02 4 1 1 0
Virial theorem: -V/T = 1.965491
@ MULPOP Li 0.08; F -0.08;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.022384954 6.18D-02 -5.04D-03 4 1 1 0
Virial theorem: -V/T = 1.965005
@ MULPOP Li 0.07; F -0.07;
-----------------------------------------------------------------------------
@ 6 -106.023786935 1.68D-02 -1.40D-03 4 1 1 0
Virial theorem: -V/T = 1.965421
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 7 -106.023850713 3.49D-03 -6.38D-05 4 1 1 0
Virial theorem: -V/T = 1.965330
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 8 -106.023853373 1.37D-03 -2.66D-06 4 1 1 0
Virial theorem: -V/T = 1.965378
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 9 -106.023853597 1.60D-04 -2.24D-07 4 1 1 0
Virial theorem: -V/T = 1.965362
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 10 -106.023853602 3.17D-05 -4.87D-09 4 1 1 0
Virial theorem: -V/T = 1.965364
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 11 -106.023853602 5.96D-06 -1.28D-10 4 1 1 0
Virial theorem: -V/T = 1.965363
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 12 -106.023853602 1.15D-06 -4.15D-12 4 1 1 0
Virial theorem: -V/T = 1.965363
@ MULPOP Li 0.06; F -0.06;
-----------------------------------------------------------------------------
@ 13 -106.023853602 3.64D-07 -1.42D-13 4 1 1 0
@ *** DIIS converged in 13 iterations !
@ Converged SCF energy, gradient: -106.023853602092 3.64D-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 -26.19397337 -2.72047757 -1.34141493 -0.39039292 0.02536164
0.05502535 0.13216270 0.19793132 0.24272227 0.28175976
0.40545153 0.58331726 0.75366980 0.75393486 0.77806858
0.95331178 1.04492965 1.48221701 1.62975534 2.38109631
2.55937497 3.10702258 3.94825506 5.61658617
2 B1 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097
0.76335065 0.78556070 0.83492333 1.18471207 1.71314509
3.00608639 4.56682103 7.34165717 7.39655523 9.22270485
9.61072738
3 B2 -0.68071924 0.04348288 0.16735901 0.25798785 0.47688097
0.76335065 0.78556070 0.83492333 1.18471207 1.71314509
3.00608639 4.56682103 7.34165717 7.39655523 9.22270485
9.61072738
4 A2 0.24272227 0.75393486 0.77806858 2.55937497 7.31189627
9.08104032
E(LUMO) : 0.02536164 au (symmetry 1)
- E(HOMO) : -0.39039292 au (symmetry 1)
------------------------------------------
gap : 0.41575456 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.596 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.023853602092
@ Nuclear repulsion: 18.000000000000
@ Electronic energy: -124.023853602092
@ Final gradient norm: 0.000000363767
Date and time (Linux) : Wed Oct 9 17:08:04 2019
Host name : nazare079.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 -0.0014 -1.0460 0.1611 0.1014 0.0622 -0.0611 -0.1447
2 Li :s -0.0073 -0.9535 -1.3791 2.6267 -0.1579 -0.1412 -1.6958
3 Li :s -0.0015 0.3772 0.5616 -1.2479 0.1533 0.0673 1.0523
4 Li :s 0.0033 0.4892 0.7135 -1.3604 -1.5242 1.3270 3.0970
5 Li :pz -0.0030 -0.2647 -0.5692 2.6006 -0.6007 0.9897 1.3273
6 Li :pz 0.0019 0.1459 0.2912 -1.4257 0.2388 -1.1595 0.4253
7 Li :pz 0.0011 0.0995 0.2198 -0.9907 0.8271 0.7978 -1.1535
8 Li :dxx 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150
9 Li :dyy 0.0005 0.0255 0.0298 -0.0633 0.0290 -0.0375 -0.1150
10 Li :dzz 0.0004 -0.0068 -0.0017 0.0781 0.0219 0.0146 -0.1336
11 Li :dxx 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039
12 Li :dyy 0.0007 0.0183 0.0230 -0.0327 0.1574 -0.1304 -0.5039
13 Li :dzz 0.0006 0.0228 0.0262 -0.1011 0.1878 -0.2168 -0.5564
14 Li :fxxz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482
15 Li :fyyz -0.0001 0.0040 0.0094 -0.0355 0.0135 0.0172 -0.0482
16 Li :fzzz -0.0001 -0.0026 0.0032 -0.0156 0.0258 0.0170 -0.0895
17 F :s -0.9939 0.0030 -0.0097 0.0322 -0.0024 0.0007 0.0015
18 F :s 0.0186 -0.3512 -0.9631 0.2978 -0.0009 -0.0338 -0.0024
19 F :s -0.0083 0.0101 -0.0029 0.0217 -0.0134 0.0235 0.0244
20 F :s 0.0029 0.1718 0.1016 -0.6212 0.2871 -0.4040 -0.6657
21 F :pz 0.0013 0.2462 -0.1607 -0.9813 0.1160 -0.0965 0.0914
22 F :pz -0.0001 -0.0696 0.0413 0.0235 -0.0141 0.0119 0.0496
23 F :pz -0.0010 -0.0431 0.0447 -0.0802 -0.1095 0.0743 0.4708
27 F :dxx -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225
28 F :dyy -0.0031 0.0076 -0.0100 0.0217 -0.0148 0.0215 0.0225
29 F :dzz -0.0030 -0.0126 -0.0164 0.0356 0.0011 0.0063 -0.0021
Orbital 8 9 10 11 12 13 14
1 Li :s 0.1132 0.0000 -0.2637 -0.3271 0.2723 0.0900 -0.0000
2 Li :s 0.8638 0.0000 -1.7920 -0.4849 1.4505 0.8959 -0.0000
3 Li :s 0.2050 -0.0000 2.8585 3.8315 -1.0263 -5.1478 0.0000
4 Li :s -1.6035 -0.0000 2.0233 2.2414 -1.4830 -0.8077 0.0000
5 Li :pz -0.9296 0.0000 2.9665 1.6602 -1.6117 -1.0199 -0.0000
6 Li :pz 2.1603 0.0000 -2.6219 0.2793 2.5316 0.5596 0.0000
7 Li :pz -0.4242 -0.0000 -0.7111 -1.0141 0.1164 0.3657 0.0000
8 Li :dxx -0.0888 0.1357 -0.3112 -0.1578 -0.3947 0.5965 -0.6464
9 Li :dyy -0.0888 -0.1357 -0.3112 -0.1578 -0.3947 0.5965 0.6464
10 Li :dzz -0.0276 0.0000 0.0676 -0.2807 0.0082 0.8983 -0.0000
11 Li :dxx 0.4325 -0.5905 -0.1992 -1.0577 0.4653 0.4167 0.3931
12 Li :dyy 0.4325 0.5905 -0.1992 -1.0577 0.4653 0.4167 -0.3931
13 Li :dzz -0.1099 -0.0000 -1.1886 -1.0072 0.0132 0.7217 0.0000
14 Li :fxxz -0.0939 0.0114 -0.0060 -0.1283 -0.3452 -0.4099 -0.2267
15 Li :fyyz -0.0939 -0.0114 -0.0060 -0.1283 -0.3452 -0.4099 0.2267
16 Li :fzzz -0.1051 -0.0000 0.0165 -0.2731 -0.3242 0.4964 0.0000
17 F :s -0.0066 -0.0000 0.0014 0.0116 0.0154 -0.0184 0.0000
18 F :s -0.1308 0.0000 0.0809 0.0438 0.3314 -0.0209 0.0000
19 F :s -0.0909 -0.0000 -0.0194 0.0717 -0.2455 -0.0903 0.0000
20 F :s 0.5297 0.0000 -0.8371 -1.5066 1.6197 0.8562 -0.0000
21 F :pz -0.0736 -0.0000 0.2369 -0.1176 -0.0614 -0.0736 0.0000
22 F :pz 0.0210 0.0000 0.0525 0.0525 0.0653 0.0476 -0.0000
23 F :pz -0.0099 -0.0000 0.5166 0.9952 0.2243 -2.0039 0.0000
24 F :dxx -0.0072 0.0006 -0.0021 0.0060 -0.0245 -0.0059 -0.0096
25 F :dyy -0.0072 -0.0006 -0.0021 0.0060 -0.0245 -0.0059 0.0096
26 F :dzz -0.0101 -0.0000 0.0017 0.0069 -0.0197 -0.0081 -0.0000
27 F :dxx -0.0695 -0.0118 -0.0037 0.0761 -0.1973 -0.0863 0.0016
28 F :dyy -0.0695 0.0118 -0.0037 0.0761 -0.1973 -0.0863 -0.0016
29 F :dzz -0.0603 -0.0000 -0.0723 -0.0060 -0.1562 -0.0339 0.0000
32 F :fzzz -0.0037 0.0000 0.0078 0.0028 -0.0131 -0.0047 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 -0.0000
2 Li :px 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 0.0000
3 Li :px 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 0.0000
4 Li :dxz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000
5 Li :dxz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000
6 Li :fxxx 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041
7 Li :fxyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124
8 Li :fxzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 -0.0000
9 F :px -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000
10 F :px -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000
11 F :px 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000
13 F :dxz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000
16 F :fxzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000
Orbital 8 9 10 11
1 Li :px 1.5407 9.4963 15.8735 -15.9098
2 Li :px -2.0384 -4.2763 -9.1818 8.3584
3 Li :px -0.2414 -3.8391 -5.8658 6.1038
4 Li :dxz 1.9705 1.4512 3.2193 -2.2538
5 Li :dxz -0.7612 -0.4909 -0.2548 0.3529
6 Li :fxxx 0.2280 -0.3933 -0.0650 0.2596
7 Li :fxyy 0.2280 -0.3933 -0.0650 0.2596
8 Li :fxzz 0.5088 0.0521 0.9963 -0.2612
9 F :px -0.2066 -0.3746 0.0686 -0.5181
10 F :px -0.0101 -0.7382 1.3069 0.3782
11 F :px -1.2897 -0.8320 -6.1348 3.9949
12 F :dxz 0.0041 -0.0192 -0.0272 0.0072
13 F :dxz 0.0667 0.0265 -0.1525 -1.3064
14 F :fxxx 0.0041 0.0498 -0.0751 -0.0392
15 F :fxyy 0.0041 0.0498 -0.0751 -0.0392
16 F :fxzz -0.0050 0.0421 -0.0820 -0.0210
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.8539 -0.2289 0.3214 -1.5704 2.5371 -1.6709 0.0000
2 Li :py 0.4167 0.6303 -2.1733 1.6461 -3.1558 1.3584 -0.0000
3 Li :py 0.3333 -1.1971 0.9237 0.2726 -0.3783 0.5047 -0.0000
4 Li :dyz -0.0777 -0.0237 -0.0522 -0.5022 -0.4586 -0.2286 -0.0000
5 Li :dyz 0.0082 0.0538 0.3139 1.1973 0.3903 -0.1502 0.0000
6 Li :fxxy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 0.6124
7 Li :fyyy 0.0147 -0.0214 0.0790 -0.0211 0.2544 0.0789 -0.2041
8 Li :fyzz -0.0048 -0.0255 0.0806 -0.1170 0.1399 -0.8444 0.0000
9 F :py -0.8984 0.0550 0.1348 -0.1443 -0.3248 0.0340 0.0000
10 F :py -0.0676 -0.0057 0.0528 0.0671 0.1053 0.0505 -0.0000
11 F :py 0.1046 0.0329 0.0267 0.2616 0.0488 0.8356 0.0000
13 F :dyz 0.0372 -0.0023 -0.0114 -0.0063 -0.0231 -0.0232 0.0000
16 F :fyzz -0.0036 0.0011 -0.0030 -0.0052 -0.0114 -0.0007 0.0000
Orbital 8 9 10 11
1 Li :py 1.5407 9.4963 15.8735 -15.9098
2 Li :py -2.0384 -4.2763 -9.1818 8.3584
3 Li :py -0.2414 -3.8391 -5.8658 6.1038
4 Li :dyz 1.9705 1.4512 3.2193 -2.2538
5 Li :dyz -0.7612 -0.4909 -0.2548 0.3529
6 Li :fxxy 0.2280 -0.3933 -0.0650 0.2596
7 Li :fyyy 0.2280 -0.3933 -0.0650 0.2596
8 Li :fyzz 0.5088 0.0521 0.9963 -0.2612
9 F :py -0.2066 -0.3746 0.0686 -0.5181
10 F :py -0.0101 -0.7382 1.3069 0.3782
11 F :py -1.2897 -0.8320 -6.1348 3.9949
12 F :dyz 0.0041 -0.0192 -0.0272 0.0072
13 F :dyz 0.0667 0.0265 -0.1525 -1.3064
14 F :fxxy 0.0041 0.0498 -0.0751 -0.0392
15 F :fyyy 0.0041 0.0498 -0.0751 -0.0392
16 F :fyzz -0.0050 0.0421 -0.0820 -0.0210
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2714 -1.2928 -0.6508 -0.4993 0.0643 -0.1908
2 Li :dxy 1.1809 0.7863 0.4160 0.2211 -0.0425 0.0829
3 Li :fxyz -0.0227 -0.4533 0.8987 -0.3058 -0.0175 -0.1203
4 F :dxy -0.0012 -0.0191 0.0084 -0.0031 -0.0325 -1.1775
5 F :dxy 0.0235 0.0032 -0.0284 1.1079 0.0231 0.6788
6 F :fxyz -0.0014 0.0022 0.0014 -0.0154 1.0006 -0.0326
Total CPU time used in SIRIUS : 0.67 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 17:08:04 2019
Host name : nazare079.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 *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1940
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.7205
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -106.2901649155680985
Iter. 1: Coupled cluster CC2 energy : -106.2899064244821687
Iter. 2: Coupled cluster CC2 energy : -106.2937809899058834
Iter. 3: Coupled cluster CC2 energy : -106.2955803816639815
Iter. 4: Coupled cluster CC2 energy : -106.2958189190474627
Iter. 5: Coupled cluster CC2 energy : -106.2958155672179998
Iter. 6: Coupled cluster CC2 energy : -106.2959424934212080
Iter. 7: Coupled cluster CC2 energy : -106.2959596273088749
Iter. 8: Coupled cluster CC2 energy : -106.2959531776957220
Iter. 9: Coupled cluster CC2 energy : -106.2959533635033296
Iter. 10: Coupled cluster CC2 energy : -106.2959529914321308
Iter. 11: Coupled cluster CC2 energy : -106.2959528319807134
Iter. 12: Coupled cluster CC2 energy : -106.2959528402995915
CC2 energy converged to within 0.10D-07 is -106.295952840300
Final 2-norm of the CC vector function: 5.40478126D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0238536021
Total MP2 energy: -106.2901649156
Total CC2 energy: -106.2959528403
+--------------------------------------------+
! 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: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1502479884 4.0884557380
2 0.2137406572 5.8161791432
3 0.2629632127 7.1555930138
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.145704851939811
@@ 1 2 -106.082212183143383
@@ 1 3 -106.032989627600543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1403 %
Double Excitation Contribution : 8.8597 %
||T1||/||T2|| : 3.2073
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.798895 |
| 1 1 | 2 2 | 30 | | -0.214964 |
| 1 1 | 3 2 | 31 | | 0.425066 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.108982 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.081476 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.136390 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.076000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9529
Printed all single excitations greater than 0.190935
Printed all double excitations greater than 0.059531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5618 %
Double Excitation Contribution : 8.4382 %
||T1||/||T2|| : 3.2941
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.867168 |
| 1 1 | 3 2 | 31 | | 0.237346 |
| 1 1 | 4 2 | 32 | | 0.256732 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.103943 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.076848 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.062370 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.110989 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.058833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.191376
Printed all double excitations greater than 0.058097
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8351 %
Double Excitation Contribution : 8.1649 %
||T1||/||T2|| : 3.3537
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.486889 |
| 1 1 | 3 2 | 31 | | 0.764297 |
| 1 1 | 4 2 | 32 | | -0.207662 |
| 1 1 | 7 2 | 35 | | -0.192907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.088531 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.073095 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.071302 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.083128 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.073820 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.063657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.191661
Printed all double excitations greater than 0.057149
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1339343188 3.6445382085
2 0.2114644252 5.7542397201
3 0.2583731299 7.0306905074
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.162018521474224
@@ 1 2 -106.084488415125861
@@ 1 3 -106.037579710394937
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3968 %
Double Excitation Contribution (+/-): 0.4667 % / 1.1365 %
||T1||/||T2|| : 7.8341
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.775213 |
| 1 1 | 2 2 | 30 | | -0.266208 |
| 1 1 | 3 2 | 31 | | 0.482369 |
| 1 1 | 4 2 | 32 | | -0.202193 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.036715 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.025604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025324
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3009 %
Double Excitation Contribution (+/-): 0.5926 % / 2.1065 %
||T1||/||T2|| : 6.0041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.204925 |
| 1 1 | 2 2 | 30 | | 0.866329 |
| 1 1 | 3 2 | 31 | | 0.262170 |
| 1 1 | 4 2 | 32 | | 0.262730 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.066899 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.050757 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.045794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.197282
Printed all double excitations greater than 0.032858
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.0307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9930 %
Double Excitation Contribution (+/-): 0.6210 % / 2.3860 %
||T1||/||T2|| : 5.6794
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.560765 |
| 1 1 | 3 2 | 31 | | 0.749980 |
| 1 1 | 7 2 | 35 | | -0.220455 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.085983 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035557 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.196970
Printed all double excitations greater than 0.034681
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2081662581 5.6644920284
2 0.2925596552 7.9609531833
3 0.3558478455 9.6831124433
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.087786582211464
@@ 2 2 -106.003393185050101
@@ 2 3 -105.940104994833391
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9398 %
Double Excitation Contribution : 9.0602 %
||T1||/||T2|| : 3.1682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.855778 |
| 2 1 | 2 2 | 17 | | 0.402468 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.127931 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.076855 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.093181 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.096526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190725
Printed all double excitations greater than 0.060200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8978 %
Double Excitation Contribution : 9.1022 %
||T1||/||T2|| : 3.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.397490 |
| 2 1 | 2 2 | 17 | | 0.835729 |
| 2 1 | 4 2 | 19 | | -0.209100 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.084031 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.064930 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.118625 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.065348 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.099518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8232 %
Double Excitation Contribution : 8.1768 %
||T1||/||T2|| : 3.3511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.946904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.118057 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.076526 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.086346 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.106642 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.065581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191649
Printed all double excitations greater than 0.057190
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2076737199 5.6510893835
2 0.2914103107 7.9296779269
3 0.3548906752 9.6570665164
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.088279120361420
@@ 2 2 -106.004542529609623
@@ 2 3 -105.941062165064181
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1924 %
Double Excitation Contribution (+/-): 0.5777 % / 2.2300 %
||T1||/||T2|| : 5.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.878358 |
| 2 1 | 2 2 | 17 | | 0.424590 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.061381 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.036958 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.046740 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.050018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1755 %
Double Excitation Contribution (+/-): 0.5807 % / 2.2438 %
||T1||/||T2|| : 5.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.420082 |
| 2 1 | 2 2 | 17 | | 0.857574 |
| 2 1 | 4 2 | 19 | | -0.230630 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043625 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.036349 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.055440 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.041909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4922 %
Double Excitation Contribution (+/-): 0.5379 % / 1.9699 %
||T1||/||T2|| : 6.2350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.975621 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.057409 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.035074 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.043941 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.048879 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.032384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031672
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2081662581 5.6644920284
2 0.2925596552 7.9609531833
3 0.3558478455 9.6831124433
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.087786582211464
@@ 3 2 -106.003393185050101
@@ 3 3 -105.940104994833405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9398 %
Double Excitation Contribution : 9.0602 %
||T1||/||T2|| : 3.1682
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.855778 |
| 3 1 | 2 2 | 17 | | 0.402468 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.127931 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.076855 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.093181 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.096526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.190725
Printed all double excitations greater than 0.060200
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8978 %
Double Excitation Contribution : 9.1022 %
||T1||/||T2|| : 3.1601
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.397490 |
| 3 1 | 2 2 | 17 | | 0.835729 |
| 3 1 | 4 2 | 19 | | -0.209100 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.084031 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.064930 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.118625 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.065348 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.099518 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.190681
Printed all double excitations greater than 0.060340
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8232 %
Double Excitation Contribution : 8.1768 %
||T1||/||T2|| : 3.3511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.946904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.118057 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.076526 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.086346 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.106642 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.065581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.191649
Printed all double excitations greater than 0.057190
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2076737199 5.6510893835
2 0.2914103107 7.9296779269
3 0.3548906752 9.6570665164
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.088279120361420
@@ 3 2 -106.004542529609623
@@ 3 3 -105.941062165064196
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1924 %
Double Excitation Contribution (+/-): 0.5777 % / 2.2300 %
||T1||/||T2|| : 5.8836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.878358 |
| 3 1 | 2 2 | 17 | | 0.424590 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.061381 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.036958 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.046740 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.050018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033512
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1755 %
Double Excitation Contribution (+/-): 0.5807 % / 2.2438 %
||T1||/||T2|| : 5.8656
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.420082 |
| 3 1 | 2 2 | 17 | | 0.857574 |
| 3 1 | 4 2 | 19 | | -0.230630 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043625 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.036349 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.055440 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.041909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.197155
Printed all double excitations greater than 0.033612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4922 %
Double Excitation Contribution (+/-): 0.5379 % / 1.9699 %
||T1||/||T2|| : 6.2350
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.975621 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.057409 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.035074 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.043941 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.048879 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.032384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.197476
Printed all double excitations greater than 0.031672
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3471117416 9.4453909653
2 0.4717187359 12.8361197609
3 0.4730624737 12.8726847272
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.948841098669646
@@ 4 2 -105.824234104425699
@@ 4 3 -105.822890366599808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4454 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6028 %
Double Excitation Contribution : 8.3972 %
||T1||/||T2|| : 3.3028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.951910 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.098116 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.096177 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.063495 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.126867 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.075881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.191419
Printed all double excitations greater than 0.057956
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0505 %
Double Excitation Contribution : 8.9495 %
||T1||/||T2|| : 3.1896
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 | 28 | | 0.612755 |
| 2 3 | 2 1 | 29 | | 0.268082 |
| 3 2 | 1 1 | 13 | | 0.612755 |
| 3 2 | 2 1 | 14 | | 0.268082 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.081233 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.063554 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.062889 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.081233 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.063554 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.062889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.190841
Printed all double excitations greater than 0.059832
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1196 %
Double Excitation Contribution : 8.8804 %
||T1||/||T2|| : 3.2032
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 | 28 | | 0.615463 |
| 2 3 | 2 1 | 29 | | 0.263188 |
| 3 2 | 1 1 | 13 | | -0.615463 |
| 3 2 | 2 1 | 14 | | -0.263188 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.081768 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.063941 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.063275 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.081768 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.063941 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.063275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.190913
Printed all double excitations greater than 0.059600
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 28
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3482313286 9.4758564778
2 0.4702757329 12.7968536528
3 0.4730187467 12.8714948546
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.947721511650826
@@ 4 2 -105.825677107389140
@@ 4 3 -105.822934093614435
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2913 %
Double Excitation Contribution (+/-): 0.5866 % / 2.1221 %
||T1||/||T2|| : 5.9932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.981107 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.048502 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.050155 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.061854 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.036878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197273
Printed all double excitations greater than 0.032916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3459 %
Double Excitation Contribution (+/-): 1.3822 % / 2.2719 %
||T1||/||T2|| : 5.1349
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 | 28 | | 0.622689 |
| 2 3 | 2 1 | 29 | | 0.287630 |
| 3 2 | 1 1 | 13 | | 0.622689 |
| 3 2 | 2 1 | 14 | | 0.287630 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.041127 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.041127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196312
Printed all double excitations greater than 0.038231
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2351 %
Double Excitation Contribution (+/-): 1.4230 % / 2.3419 %
||T1||/||T2|| : 5.0558
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 | 28 | | 0.632324 |
| 2 3 | 2 1 | 29 | | 0.270693 |
| 3 2 | 1 1 | 13 | | -0.632324 |
| 3 2 | 2 1 | 14 | | -0.270693 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.041998 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.041998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196199
Printed all double excitations greater than 0.038807
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.2959528402995915
Iter. 1: Coupled cluster CCSD energy : -106.2843874852949284
Iter. 2: Coupled cluster CCSD energy : -106.2871684294474051
Iter. 3: Coupled cluster CCSD energy : -106.2888601908776423
Iter. 4: Coupled cluster CCSD energy : -106.2885147561930239
Iter. 5: Coupled cluster CCSD energy : -106.2882769938330227
Iter. 6: Coupled cluster CCSD energy : -106.2882508981523699
Iter. 7: Coupled cluster CCSD energy : -106.2882367160612347
Iter. 8: Coupled cluster CCSD energy : -106.2882340797574585
Iter. 9: Coupled cluster CCSD energy : -106.2882381214311920
Iter. 10: Coupled cluster CCSD energy : -106.2882373510532261
Iter. 11: Coupled cluster CCSD energy : -106.2882375626270886
Iter. 12: Coupled cluster CCSD energy : -106.2882377261183677
Iter. 13: Coupled cluster CCSD energy : -106.2882375551588439
Iter. 14: Coupled cluster CCSD energy : -106.2882374584849430
Iter. 15: Coupled cluster CCSD energy : -106.2882374435206145
Iter. 16: Coupled cluster CCSD energy : -106.2882374631486897
Iter. 17: Coupled cluster CCSD energy : -106.2882374620113808
CCSD energy converged to within 0.10D-07 is -106.288237462011
Final 2-norm of the CC vector function: 7.27151012D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.2959528403
Total CCSD energy: -106.2882374620
+--------------------------------------------+
! 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: 8890
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 0.1706506324 4.6436399251
2 0.2402823637 6.5384157178
3 0.2917398953 7.9386463808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.117586829568637
@@ 1 2 -106.047955098301713
@@ 1 3 -105.996497566696149
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8741 %
Double Excitation Contribution : 6.1259 %
||T1||/||T2|| : 3.9146
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.771484 |
| 1 1 | 2 2 | 30 | | -0.251361 |
| 1 1 | 3 2 | 31 | | 0.452338 |
| 1 1 | 4 2 | 32 | | -0.211645 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.064884 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.059683 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.100008 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.063775 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.054249 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.052215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.193777
Printed all double excitations greater than 0.049501
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7100 %
Double Excitation Contribution : 5.2900 %
||T1||/||T2|| : 4.2312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.850527 |
| 1 1 | 3 2 | 31 | | 0.280916 |
| 1 1 | 4 2 | 32 | | 0.275483 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.057453 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.046692 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.086906 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.061194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.194638
Printed all double excitations greater than 0.046000
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9552 %
Double Excitation Contribution : 5.0448 %
||T1||/||T2|| : 4.3385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.555411 |
| 1 1 | 3 2 | 31 | | 0.723632 |
| 1 1 | 4 2 | 32 | | -0.245092 |
| 1 1 | 7 2 | 35 | | -0.204218 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.046982 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.055318 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.056028 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.056369 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.058287 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.051033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.194890
Printed all double excitations greater than 0.044921
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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 0.1425147854 3.8780245808
2 0.2338255587 6.3627171167
3 0.2864850470 7.7956546834
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.145722676622782
@@ 1 2 -106.054411903282684
@@ 1 3 -106.001752415045559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8610 %
Double Excitation Contribution (+/-): 0.2678 % / 0.8711 %
||T1||/||T2|| : 9.3166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.738912 |
| 1 1 | 2 2 | 30 | | -0.285350 |
| 1 1 | 3 2 | 31 | | 0.507387 |
| 1 1 | 4 2 | 32 | | -0.225902 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.026759 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.023695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.198858
Printed all double excitations greater than 0.021344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4265 %
Double Excitation Contribution (+/-): 0.2842 % / 1.2893 %
||T1||/||T2|| : 7.9090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.198804 |
| 1 1 | 2 2 | 30 | | 0.830800 |
| 1 1 | 3 2 | 31 | | 0.323700 |
| 1 1 | 4 2 | 32 | | 0.284769 |
| 1 1 | 6 2 | 34 | | -0.237097 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.037711 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.036527 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.031190 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.029144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.198420
Printed all double excitations greater than 0.025088
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3461 %
Double Excitation Contribution (+/-): 0.2843 % / 1.3696 %
||T1||/||T2|| : 7.7112
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.628677 |
| 1 1 | 3 2 | 31 | | 0.689863 |
| 1 1 | 4 2 | 32 | | -0.216391 |
| 1 1 | 7 2 | 35 | | -0.229026 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.051934 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.027534 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.029117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198339
Printed all double excitations greater than 0.025721
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2333470087 6.3496951082
2 0.3188904935 8.6774517383
3 0.3767625337 10.2522300605
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.054890453304139
@@ 2 2 -105.969346968558142
@@ 2 3 -105.911474928308209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5599 %
Double Excitation Contribution : 5.4401 %
||T1||/||T2|| : 4.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.835402 |
| 2 1 | 2 2 | 17 | | 0.468790 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.069563 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.062440 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.072321 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.058625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5576 %
Double Excitation Contribution : 5.4424 %
||T1||/||T2|| : 4.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.479416 |
| 2 1 | 2 2 | 17 | | 0.807316 |
| 2 1 | 4 2 | 19 | | -0.235573 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.066458 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.054803 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.068580 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5554 %
Double Excitation Contribution : 5.4446 %
||T1||/||T2|| : 4.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.957721 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.076352 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.053181 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.066443 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.087427 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.069566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2307611749 6.2793309923
2 0.3160769890 8.6008923888
3 0.3737133647 10.1692579510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.057476287063082
@@ 2 2 -105.972160472968739
@@ 2 3 -105.914524097320282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.2687 % / 1.3421 %
||T1||/||T2|| : 7.8155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.835575 |
| 2 1 | 2 2 | 17 | | 0.499288 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.033626 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.030605 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.036170 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.029341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3721 %
Double Excitation Contribution (+/-): 0.2749 % / 1.3529 %
||T1||/||T2|| : 7.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.514260 |
| 2 1 | 2 2 | 17 | | 0.803513 |
| 2 1 | 4 2 | 19 | | -0.255288 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.033184 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.027507 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.032372 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.029428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2691 % / 1.3293 %
||T1||/||T2|| : 7.8460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.974856 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.037731 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.033761 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.041160 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.033984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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 0.2333470087 6.3496951082
2 0.3188904935 8.6774517383
3 0.3767625337 10.2522300605
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.054890453304139
@@ 3 2 -105.969346968558142
@@ 3 3 -105.911474928308209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5599 %
Double Excitation Contribution : 5.4401 %
||T1||/||T2|| : 4.1692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.835402 |
| 3 1 | 2 2 | 17 | | 0.468790 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.069563 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.062440 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.072321 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.058625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.194484
Printed all double excitations greater than 0.046648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5576 %
Double Excitation Contribution : 5.4424 %
||T1||/||T2|| : 4.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.479416 |
| 3 1 | 2 2 | 17 | | 0.807316 |
| 3 1 | 4 2 | 19 | | -0.235573 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.066458 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.054803 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.068580 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.065891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5554 %
Double Excitation Contribution : 5.4446 %
||T1||/||T2|| : 4.1673
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.957721 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.076352 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.053181 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.066443 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.087427 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.069566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.194479
Printed all double excitations greater than 0.046667
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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 0.2307611749 6.2793309923
2 0.3160769890 8.6008923888
3 0.3737133647 10.1692579510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.057476287063068
@@ 3 2 -105.972160472968739
@@ 3 3 -105.914524097320282
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2793 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3892 %
Double Excitation Contribution (+/-): 0.2687 % / 1.3421 %
||T1||/||T2|| : 7.8155
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.835575 |
| 3 1 | 2 2 | 17 | | 0.499288 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.033626 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.030605 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.036170 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.029341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.198383
Printed all double excitations greater than 0.025383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6009 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3721 %
Double Excitation Contribution (+/-): 0.2749 % / 1.3529 %
||T1||/||T2|| : 7.7737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.514260 |
| 3 1 | 2 2 | 17 | | 0.803513 |
| 3 1 | 4 2 | 19 | | -0.255288 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.033184 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | -0.027507 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.032372 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.029428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025517
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4015 %
Double Excitation Contribution (+/-): 0.2691 % / 1.3293 %
||T1||/||T2|| : 7.8460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.974856 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.037731 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.033761 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.041160 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.033984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.198395
Printed all double excitations greater than 0.025286
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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 0.3701012052 10.0709660922
2 0.5115090630 13.9188696391
3 0.5132804866 13.9670725290
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.918136256778382
@@ 4 2 -105.776728399051976
@@ 4 3 -105.774956975386303
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6265 %
Double Excitation Contribution : 5.3735 %
||T1||/||T2|| : 4.1964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.966012 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.071358 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.081082 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.048822 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.066984 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.078471 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.051290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.194552
Printed all double excitations greater than 0.046361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1541 %
Double Excitation Contribution : 4.8459 %
||T1||/||T2|| : 4.4313
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 | 28 | | 0.589896 |
| 2 3 | 2 1 | 29 | | 0.331472 |
| 3 2 | 1 1 | 13 | | 0.589896 |
| 3 2 | 2 1 | 14 | | 0.331472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.010955 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.010955 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014018 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.013927 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.013927 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014018 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.038305 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.024639 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.018261 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.034120 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.017155 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008963 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.010186 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.010351 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.019901 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009212 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019309 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.035174 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.013851 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.039623 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.025018 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.030862 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.019408 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.016966 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.021885 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.015927 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.027328 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.015241 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.026333 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.013847 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.021461 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.012686 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.021204 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.019763 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | 0.015527 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.016097 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.010472 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.013844 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.016604 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015263 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009641 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009150 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014322 |
| 3 1 2 1 | 12 28 1 2 | 24 56 | 6430 | 0.009550 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.010083 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012801 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009641 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009150 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014322 |
| 2 1 3 1 | 9 25 1 1 | 36 25 | 5140 | 0.009550 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.010083 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.012801 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.011729 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.026359 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.019244 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.034197 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.009099 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.015827 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.038305 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.024639 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.035174 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.013851 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.039623 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.025018 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.030862 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019408 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.026359 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.019244 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.034197 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.018261 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034120 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.017155 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008963 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.021461 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.012686 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.021204 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019763 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | 0.015527 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.016097 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.015827 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.010351 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.019901 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.009212 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019309 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.016966 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010186 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.010472 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.009099 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.021885 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.015927 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.027328 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.015241 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026333 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.013847 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011729 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.013844 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.016604 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195094
Printed all double excitations greater than 0.008805
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2890 %
Double Excitation Contribution : 4.7110 %
||T1||/||T2|| : 4.4974
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 | 28 | | 0.593423 |
| 2 3 | 2 1 | 29 | | 0.327051 |
| 3 2 | 1 1 | 13 | | -0.593423 |
| 3 2 | 2 1 | 14 | | -0.327051 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.011018 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.011018 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014133 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014133 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014133 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014133 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.038553 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.024791 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.018295 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.034184 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.017210 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008985 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.010089 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.009412 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.018871 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.008895 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.018754 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.035412 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.013945 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.039865 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.025186 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.031033 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.019520 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.017057 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.021802 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.015919 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.027405 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.015298 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.026523 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.013951 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.021271 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.012544 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.021051 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.019489 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | -0.015411 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.015855 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.010333 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.013159 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.016140 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015191 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009638 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009196 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.014369 |
| 3 1 2 1 | 12 28 1 2 | 24 56 | 6430 | 0.009604 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.010141 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012858 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009638 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.009196 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014369 |
| 2 1 3 1 | 9 25 1 1 | 36 25 | 5140 | -0.009604 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.010141 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.012858 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.010089 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.025518 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.019049 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.034068 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.008963 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.013159 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.038553 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.024791 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.035412 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.013945 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.039865 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.025186 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.031033 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.019520 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.025518 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.019049 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.034068 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.018295 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.034184 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.017210 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008985 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.021271 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | 0.012544 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.021051 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.019489 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | 0.015411 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.015855 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.013159 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.009412 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.018871 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.008895 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.018754 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.017057 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.010089 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.010333 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | 0.008963 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.021802 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.015919 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.027405 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.015298 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.026523 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.013951 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.010089 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.013159 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.016140 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195232
Printed all double excitations greater than 0.008682
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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 0.3702283250 10.0744251971
2 0.5082539121 13.8302924790
3 0.5129485978 13.9580413735
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.918009137007161
@@ 4 2 -105.779983549887731
@@ 4 3 -105.775288864254819
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3419 %
Double Excitation Contribution (+/-): 0.2884 % / 1.3697 %
||T1||/||T2|| : 7.7013
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.984888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.035794 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.041247 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.034015 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.039116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.198335
Printed all double excitations greater than 0.025754
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.8303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2978 %
Double Excitation Contribution (+/-): 0.5163 % / 1.1859 %
||T1||/||T2|| : 7.5991
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 | 28 | | 0.584566 |
| 2 3 | 2 1 | 29 | | 0.353663 |
| 3 2 | 1 1 | 13 | | 0.584566 |
| 3 2 | 2 1 | 14 | | 0.353663 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.005415 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005415 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006870 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006953 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.006953 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006870 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.015998 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.019171 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.010359 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.012321 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008999 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.016890 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.008500 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010101 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010270 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.014508 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.017567 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.005432 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.006983 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.017129 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.019658 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.009868 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.012462 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.013243 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.015305 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007476 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009625 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.007226 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.008408 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.006750 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.010107 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.006066 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.007639 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.010771 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.013305 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006422 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.007492 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.010726 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013002 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.005852 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.006849 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008727 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.011879 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.007018 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.008904 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.011619 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009054 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.010650 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.006561 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.008409 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007400 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008645 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.005625 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005459 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.005744 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008205 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006733 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008029 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005673 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007080 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006337 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005673 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007080 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006337 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.012475 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.009334 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.016763 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.006916 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.015998 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.019171 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010359 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.012321 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.014508 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.017567 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.005432 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.006983 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017129 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.019658 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.009868 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012462 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013243 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.015305 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007476 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009625 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.012475 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.009334 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.016763 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008999 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.016890 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.008500 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008727 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.011879 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007018 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.008904 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.011619 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.009054 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.010650 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.006561 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.008409 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007400 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008645 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.006916 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010101 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.010270 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007226 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008408 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.005625 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010107 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.007639 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.013305 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007492 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013002 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.006849 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.006750 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005459 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008205 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.008029 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.006066 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.010771 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005744 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006422 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.010726 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006733 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.005852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198290
Printed all double excitations greater than 0.005219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2457 %
Double Excitation Contribution (+/-): 0.5280 % / 1.2264 %
||T1||/||T2|| : 7.4835
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 | 28 | | 0.601240 |
| 2 3 | 2 1 | 29 | | 0.333804 |
| 3 2 | 1 1 | 13 | | -0.601240 |
| 3 2 | 2 1 | 14 | | -0.333804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.005599 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005599 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007096 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007096 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007096 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007096 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.016456 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.019666 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.010664 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.012648 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.009296 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017415 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.008760 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.009914 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.009809 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.014918 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.018003 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005614 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.007142 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.017619 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.020206 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.010135 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.012772 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.013613 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.015733 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007688 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009894 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.007430 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.008646 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007212 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010504 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.006421 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.007916 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011347 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.013701 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.006788 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.007722 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011220 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013316 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.006111 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.007022 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.008146 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.011130 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.006550 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.008395 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.010906 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008453 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009963 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.006204 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.007903 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006927 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008120 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.005375 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.005817 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.007861 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006726 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007471 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005848 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007292 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006513 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005848 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007292 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006513 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.005908 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013345 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.009764 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.017392 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.007745 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.016456 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.019666 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.010664 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.012648 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.014918 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.018003 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.005614 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.007142 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.017619 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.020206 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.010135 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012772 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.013613 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.015733 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007688 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009894 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013345 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.009764 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.017392 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009296 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017415 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.008760 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.008146 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.011130 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.006550 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.008395 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.010906 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | -0.008453 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | 0.009963 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | 0.006204 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | -0.007903 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006927 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.008120 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007745 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.009914 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | -0.009809 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.007430 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.008646 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010504 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.007916 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.013701 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.007722 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013316 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.007022 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005908 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.007212 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005375 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.007861 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | -0.007471 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.006421 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.011347 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.005817 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006788 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011220 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | -0.006726 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.006111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.005298
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.2882374620113808
Iter. 1: Coupled cluster CC3 energy : -106.2974628928629528
Iter. 2: Coupled cluster CC3 energy : -106.2967621522536064
Iter. 3: Coupled cluster CC3 energy : -106.2969098598027244
Iter. 4: Coupled cluster CC3 energy : -106.2970031550428303
Iter. 5: Coupled cluster CC3 energy : -106.2970261134548053
Iter. 6: Coupled cluster CC3 energy : -106.2970222141654233
Iter. 7: Coupled cluster CC3 energy : -106.2970284838118857
Iter. 8: Coupled cluster CC3 energy : -106.2970304077150132
Iter. 9: Coupled cluster CC3 energy : -106.2970296717642924
Iter. 10: Coupled cluster CC3 energy : -106.2970298424160376
Iter. 11: Coupled cluster CC3 energy : -106.2970298484785729
CC3 energy converged to within 0.10D-07 is -106.297029848479
Final 2-norm of the CC vector function: 1.71628210D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.2882374620
Total CC3 energy: -106.2970298485
+--------------------------------------------+
! 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: 8890
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= 0.291740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1674864249 4.5575374592
2 0.2390439812 6.5047176152
3 0.2908795754 7.9152358855
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.129543423530421
@@ 1 2 -106.057985867291407
@@ 1 3 -106.006150273059845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5575 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6391 %
Double Excitation Contribution : 11.3609 %
||T1||/||T2|| : 2.7932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.749816 |
| 1 1 | 2 2 | 30 | | -0.239306 |
| 1 1 | 3 2 | 31 | | 0.445453 |
| 1 1 | 4 2 | 32 | | -0.198127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.105673 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.094487 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.156988 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084357 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.078236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.188297
Printed all double excitations greater than 0.067412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5681 %
Double Excitation Contribution : 9.4319 %
||T1||/||T2|| : 3.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.830610 |
| 1 1 | 3 2 | 31 | | 0.277056 |
| 1 1 | 4 2 | 32 | | 0.275643 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.096379 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.067140 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.073863 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.069255 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.064695 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.119658 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.070264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.190335
Printed all double excitations greater than 0.061423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1723 %
Double Excitation Contribution : 8.8277 %
||T1||/||T2|| : 3.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.545736 |
| 1 1 | 3 2 | 31 | | 0.708097 |
| 1 1 | 4 2 | 32 | | -0.235696 |
| 1 1 | 7 2 | 35 | | -0.202699 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.081099 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080490 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.068991 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.087259 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.061119 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.074586 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.082952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.190968
Printed all double excitations greater than 0.059423
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= 0.290880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167489 4.557606
2 0.239045 6.504736
3 0.290879 7.915227
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.006150615635448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6391 %
Double Excitation Contribution : 11.3609 %
||T1||/||T2|| : 2.7932
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.749818 |
| 1 1 | 2 2 | 30 | | -0.239304 |
| 1 1 | 3 2 | 31 | | 0.445452 |
| 1 1 | 4 2 | 32 | | -0.198126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.105674 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.094486 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.156988 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084357 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.078236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.188297
Printed all double excitations greater than 0.067412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5681 %
Double Excitation Contribution : 9.4319 %
||T1||/||T2|| : 3.0988
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.830610 |
| 1 1 | 3 2 | 31 | | 0.277053 |
| 1 1 | 4 2 | 32 | | 0.275644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.096379 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.067139 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.073863 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.069255 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.064695 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.119658 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.070264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.190335
Printed all double excitations greater than 0.061423
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1723 %
Double Excitation Contribution : 8.8277 %
||T1||/||T2|| : 3.2137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.545733 |
| 1 1 | 3 2 | 31 | | 0.708099 |
| 1 1 | 4 2 | 32 | | -0.235697 |
| 1 1 | 7 2 | 35 | | -0.202700 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.081099 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.080489 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.068991 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.087260 |
| 1 1 1 1 | 4 3 2 2 | 32 31 | 527 | 0.061119 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.074586 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.082952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.190968
Printed all double excitations greater than 0.059423
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= 0.239045
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167604 4.560747
2 0.239103 6.506336
Converged root to diff. -0.000059 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.057926399018911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5607 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8558 %
Double Excitation Contribution : 11.1442 %
||T1||/||T2|| : 2.8237
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.750687 |
| 1 1 | 2 2 | 30 | | -0.239897 |
| 1 1 | 3 2 | 31 | | 0.445799 |
| 1 1 | 4 2 | 32 | | -0.198639 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.104044 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.093151 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.154850 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.083757 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.077424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.188527
Printed all double excitations greater than 0.066766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7303 %
Double Excitation Contribution : 9.2697 %
||T1||/||T2|| : 3.1286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.831335 |
| 1 1 | 3 2 | 31 | | 0.277394 |
| 1 1 | 4 2 | 32 | | 0.275695 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.094808 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.066175 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.072837 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | -0.068200 |
| 1 1 1 1 | 4 2 2 2 | 32 30 | 526 | 0.063846 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.118674 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.070094 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.190505
Printed all double excitations greater than 0.060892
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167604
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167748 4.564666
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.167748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.167748 4.564658
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.129281759946210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1223 %
Double Excitation Contribution : 10.8777 %
||T1||/||T2|| : 2.8624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.751688 |
| 1 1 | 2 2 | 30 | | -0.240386 |
| 1 1 | 3 2 | 31 | | 0.446373 |
| 1 1 | 4 2 | 32 | | -0.199385 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.102009 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.091455 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.152217 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082975 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | 624 | 0.076432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.188809
Printed all double excitations greater than 0.065963
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
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= 0.286485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1463612402 3.9826919416
2 0.2344927313 6.3808718056
3 0.2863246251 7.7912893821
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.150668608240181
@@ 1 2 -106.062537117186380
@@ 1 3 -106.010705223389365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2802 %
Double Excitation Contribution (+/-): 0.4143 % / 1.3055 %
||T1||/||T2|| : 7.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.738669 |
| 1 1 | 2 2 | 30 | | -0.284323 |
| 1 1 | 3 2 | 31 | | 0.502773 |
| 1 1 | 4 2 | 32 | | -0.226870 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038253 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0864 %
Double Excitation Contribution (+/-): 0.4869 % / 2.4267 %
||T1||/||T2|| : 5.7725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.829087 |
| 1 1 | 3 2 | 31 | | 0.312344 |
| 1 1 | 4 2 | 32 | | 0.286410 |
| 1 1 | 6 2 | 34 | | -0.231401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.064662 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.060358 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043455 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.034153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8868 %
Double Excitation Contribution (+/-): 0.5027 % / 2.6105 %
||T1||/||T2|| : 5.5786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.615400 |
| 1 1 | 3 2 | 31 | | 0.692509 |
| 1 1 | 4 2 | 32 | | -0.215686 |
| 1 1 | 7 2 | 35 | | -0.229220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.086231 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038373 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | -0.039348 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.040926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035289
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= 0.286325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146360 3.982666
2 0.234492 6.380839
3 0.286323 7.791255
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.010706488778780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2802 %
Double Excitation Contribution (+/-): 0.4143 % / 1.3055 %
||T1||/||T2|| : 7.5596
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.738670 |
| 1 1 | 2 2 | 30 | | -0.284322 |
| 1 1 | 3 2 | 31 | | 0.502773 |
| 1 1 | 4 2 | 32 | | -0.226869 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038253 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.198273
Printed all double excitations greater than 0.026228
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0864 %
Double Excitation Contribution (+/-): 0.4869 % / 2.4267 %
||T1||/||T2|| : 5.7725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.829087 |
| 1 1 | 3 2 | 31 | | 0.312343 |
| 1 1 | 4 2 | 32 | | 0.286410 |
| 1 1 | 6 2 | 34 | | -0.231401 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.064662 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.060358 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043455 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.034153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9651
Printed all single excitations greater than 0.197065
Printed all double excitations greater than 0.034139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.7913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8868 %
Double Excitation Contribution (+/-): 0.5027 % / 2.6105 %
||T1||/||T2|| : 5.5786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | -0.615399 |
| 1 1 | 3 2 | 31 | | 0.692510 |
| 1 1 | 4 2 | 32 | | -0.215687 |
| 1 1 | 7 2 | 35 | | -0.229220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.086231 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.038373 |
| 1 1 1 1 | 7 1 2 2 | 35 29 | (-) 624 | -0.039348 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.040926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.196862
Printed all double excitations greater than 0.035289
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= 0.234492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146277 3.980412
2 0.234491 6.380836
Converged root to diff. 0.000000 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.062538426583259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2983 %
Double Excitation Contribution (+/-): 0.4096 % / 1.2921 %
||T1||/||T2|| : 7.6003
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.738777 |
| 1 1 | 2 2 | 30 | | -0.284360 |
| 1 1 | 3 2 | 31 | | 0.502810 |
| 1 1 | 4 2 | 32 | | -0.226850 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037902 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198291
Printed all double excitations greater than 0.026090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1406 %
Double Excitation Contribution (+/-): 0.4795 % / 2.3800 %
||T1||/||T2|| : 5.8285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.829250 |
| 1 1 | 3 2 | 31 | | 0.312585 |
| 1 1 | 4 2 | 32 | | 0.286398 |
| 1 1 | 6 2 | 34 | | -0.231468 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.063579 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.059440 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043099 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.034055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9652
Printed all single excitations greater than 0.197120
Printed all double excitations greater than 0.033820
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146138 3.976631
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146138 3.976611
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.150892092773773
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3268 %
Double Excitation Contribution (+/-): 0.4023 % / 1.2709 %
||T1||/||T2|| : 7.6660
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 2 | 29 | | 0.738866 |
| 1 1 | 2 2 | 30 | | -0.284334 |
| 1 1 | 3 2 | 31 | | 0.502980 |
| 1 1 | 4 2 | 32 | | -0.226792 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037327 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | 0.027723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.198320
Printed all double excitations greater than 0.025870
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.376763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326576209 6.3309359104
2 0.3181084646 8.6561716511
3 0.3761719959 10.2361607102
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.064372227625967
@@ 2 2 -105.978921383861660
@@ 2 3 -105.920857852552786
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8516 %
Double Excitation Contribution : 10.1484 %
||T1||/||T2|| : 2.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.812287 |
| 2 1 | 2 2 | 17 | | 0.460596 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.117537 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.074034 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.102692 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.101263 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.064045 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.067379 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.064791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189580
Printed all double excitations greater than 0.063713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0105 %
Double Excitation Contribution : 9.9895 %
||T1||/||T2|| : 3.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.468162 |
| 2 1 | 2 2 | 17 | | 0.786475 |
| 2 1 | 4 2 | 19 | | -0.231741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.068312 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063406 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.109970 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.066605 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.100322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.189748
Printed all double excitations greater than 0.063212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4936 %
Double Excitation Contribution : 9.5064 %
||T1||/||T2|| : 3.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.936706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116475 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190256
Printed all double excitations greater than 0.061665
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= 0.376172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232659 6.330981
2 0.318110 8.656209
3 0.376173 10.236183
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.920857034812741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8516 %
Double Excitation Contribution : 10.1484 %
||T1||/||T2|| : 2.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.812285 |
| 2 1 | 2 2 | 17 | | 0.460598 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.117537 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.074034 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.102692 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.101263 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.064045 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.067379 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.064792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189580
Printed all double excitations greater than 0.063713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0105 %
Double Excitation Contribution : 9.9895 %
||T1||/||T2|| : 3.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.468163 |
| 2 1 | 2 2 | 17 | | 0.786475 |
| 2 1 | 4 2 | 19 | | -0.231741 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.068312 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.063406 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.109970 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.066605 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.100322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.189748
Printed all double excitations greater than 0.063212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4935 %
Double Excitation Contribution : 9.5065 %
||T1||/||T2|| : 3.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.936706 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116474 |
| 2 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190256
Printed all double excitations greater than 0.061665
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= 0.318110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232724 6.332755
2 0.318173 8.657916
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.978857279990805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0693 %
Double Excitation Contribution : 9.9307 %
||T1||/||T2|| : 3.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.813324 |
| 2 1 | 2 2 | 17 | | 0.461082 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.115303 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.072778 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.100912 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.100235 |
| 1 1 2 1 | 15 21 1 1 | 45 21 | 1325 | 0.063216 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.067207 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.063879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189810
Printed all double excitations greater than 0.063026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2138 %
Double Excitation Contribution : 9.7862 %
||T1||/||T2|| : 3.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.468814 |
| 2 1 | 2 2 | 17 | | 0.787325 |
| 2 1 | 4 2 | 19 | | -0.231876 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.089276 |
| 2 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.063381 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.066809 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | 0.062712 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.108250 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | 1406 | 0.065630 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.099013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.189962
Printed all double excitations greater than 0.062566
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232812 6.335128
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.064218187910313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3533 %
Double Excitation Contribution : 9.6467 %
||T1||/||T2|| : 3.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.814739 |
| 2 1 | 2 2 | 17 | | 0.461563 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.112415 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.071146 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.098578 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.098876 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.066958 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.062648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.190109
Printed all double excitations greater than 0.062118
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.373713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308229330 6.2810115131
2 0.3159527055 8.5975104621
3 0.3740159534 10.1774918098
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.066206915524347
@@ 2 2 -105.981077142958256
@@ 2 3 -105.923013895035680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9086 %
Double Excitation Contribution (+/-): 0.4641 % / 2.6273 %
||T1||/||T2|| : 5.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.830637 |
| 2 1 | 2 2 | 17 | | 0.493865 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.059372 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.037400 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.051870 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution (+/-): 0.4827 % / 2.5965 %
||T1||/||T2|| : 5.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.505333 |
| 2 1 | 2 2 | 17 | | 0.800605 |
| 2 1 | 4 2 | 19 | | -0.254253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.037681 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.053971 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.047913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1275 %
Double Excitation Contribution (+/-): 0.4478 % / 2.4246 %
||T1||/||T2|| : 5.8149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.969088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033897
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= 0.374016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230825 6.281077
2 0.315955 8.597574
3 0.374018 10.177550
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -105.923011773153860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9086 %
Double Excitation Contribution (+/-): 0.4641 % / 2.6273 %
||T1||/||T2|| : 5.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.830635 |
| 2 1 | 2 2 | 17 | | 0.493867 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.059371 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.037400 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.051870 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution (+/-): 0.4827 % / 2.5965 %
||T1||/||T2|| : 5.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.505337 |
| 2 1 | 2 2 | 17 | | 0.800603 |
| 2 1 | 4 2 | 19 | | -0.254253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.037682 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.053971 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.047913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1275 %
Double Excitation Contribution (+/-): 0.4478 % / 2.4246 %
||T1||/||T2|| : 5.8149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 2 | 18 | | 0.969088 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 |
| 2 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 |
| 2 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 |
| 2 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 |
| 2 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033897
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= 0.315955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230858 6.281955
2 0.315996 8.598677
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -105.981034279712460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9791 %
Double Excitation Contribution (+/-): 0.4559 % / 2.5650 %
||T1||/||T2|| : 5.6659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.830871 |
| 2 1 | 2 2 | 17 | | 0.494146 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.058139 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.036701 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.050912 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.051116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9871 %
Double Excitation Contribution (+/-): 0.4738 % / 2.5390 %
||T1||/||T2|| : 5.6737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.505805 |
| 2 1 | 2 2 | 17 | | 0.800687 |
| 2 1 | 4 2 | 19 | | -0.254324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.045643 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | -0.036867 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.053058 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.047163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034715
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230918 6.283585
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.066112340891692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution (+/-): 0.4451 % / 2.4832 %
||T1||/||T2|| : 5.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.831256 |
| 2 1 | 2 2 | 17 | | 0.494356 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.056534 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | (-) 1320 | -0.035789 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.049649 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.050368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034224
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
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= 0.376763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2326576209 6.3309359104
2 0.3181084646 8.6561716511
3 0.3761719959 10.2361607102
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.064372227625981
@@ 3 2 -105.978921383861660
@@ 3 3 -105.920857852552757
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8516 %
Double Excitation Contribution : 10.1484 %
||T1||/||T2|| : 2.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.812287 |
| 3 1 | 2 2 | 17 | | 0.460596 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.117537 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.074034 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.102692 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.101263 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.064045 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.067379 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.064791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189580
Printed all double excitations greater than 0.063713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0105 %
Double Excitation Contribution : 9.9895 %
||T1||/||T2|| : 3.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.468162 |
| 3 1 | 2 2 | 17 | | 0.786475 |
| 3 1 | 4 2 | 19 | | -0.231741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.068312 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063406 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.109970 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.066605 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.100322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.189748
Printed all double excitations greater than 0.063212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4936 %
Double Excitation Contribution : 9.5064 %
||T1||/||T2|| : 3.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.936706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116475 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190256
Printed all double excitations greater than 0.061665
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= 0.376172
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232659 6.330981
2 0.318110 8.656209
3 0.376173 10.236183
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.920857034812698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3310 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8516 %
Double Excitation Contribution : 10.1484 %
||T1||/||T2|| : 2.9755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.812285 |
| 3 1 | 2 2 | 17 | | 0.460598 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.117537 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.074034 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.102692 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.101263 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.064045 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.067379 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.064792 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.189580
Printed all double excitations greater than 0.063713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0105 %
Double Excitation Contribution : 9.9895 %
||T1||/||T2|| : 3.0018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.468163 |
| 3 1 | 2 2 | 17 | | 0.786475 |
| 3 1 | 4 2 | 19 | | -0.231741 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.090039 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.064017 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.068312 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.063406 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.109970 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.066605 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.100322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.189748
Printed all double excitations greater than 0.063212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4935 %
Double Excitation Contribution : 9.5065 %
||T1||/||T2|| : 3.0853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.936706 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | 1491 | -0.122304 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | 1492 | 0.081528 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | 1493 | -0.103458 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | 1496 | -0.116474 |
| 3 1 1 1 | 10 24 2 1 | 25 24 | 1497 | 0.064327 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | 1502 | 0.078764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.190256
Printed all double excitations greater than 0.061665
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= 0.318110
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232724 6.332755
2 0.318173 8.657916
Converged root to diff. -0.000063 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.978857279990805
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.0693 %
Double Excitation Contribution : 9.9307 %
||T1||/||T2|| : 3.0116
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.813324 |
| 3 1 | 2 2 | 17 | | 0.461082 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.115303 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.072778 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.100912 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.100235 |
| 1 1 3 1 | 9 21 1 1 | 45 21 | 1325 | 0.063216 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.067207 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.063879 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9620
Printed all single excitations greater than 0.189810
Printed all double excitations greater than 0.063026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2138 %
Double Excitation Contribution : 9.7862 %
||T1||/||T2|| : 3.0362
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.468814 |
| 3 1 | 2 2 | 17 | | 0.787325 |
| 3 1 | 4 2 | 19 | | -0.231876 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.089276 |
| 3 1 1 1 | 3 23 1 1 | 3 23 | 1411 | 0.063381 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.066809 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | 0.062712 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.108250 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | 1406 | 0.065630 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.099013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.189962
Printed all double excitations greater than 0.062566
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.232724
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.232812 6.335128
Converged root to diff. -0.000087 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.064218187910313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3533 %
Double Excitation Contribution : 9.6467 %
||T1||/||T2|| : 3.0604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.814739 |
| 3 1 | 2 2 | 17 | | 0.461563 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.112415 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.071146 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.098578 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.098876 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.066958 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.062648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.190109
Printed all double excitations greater than 0.062118
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
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= 0.373713
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2308229330 6.2810115131
2 0.3159527055 8.5975104621
3 0.3740159534 10.1774918098
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.066206915524347
@@ 3 2 -105.981077142958256
@@ 3 3 -105.923013895035652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9086 %
Double Excitation Contribution (+/-): 0.4641 % / 2.6273 %
||T1||/||T2|| : 5.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.830637 |
| 3 1 | 2 2 | 17 | | 0.493865 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.059372 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.037400 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.051870 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution (+/-): 0.4827 % / 2.5965 %
||T1||/||T2|| : 5.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.505333 |
| 3 1 | 2 2 | 17 | | 0.800605 |
| 3 1 | 4 2 | 19 | | -0.254253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.037681 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.053971 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.047913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1275 %
Double Excitation Contribution (+/-): 0.4478 % / 2.4246 %
||T1||/||T2|| : 5.8149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.969088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033897
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= 0.374016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230825 6.281077
2 0.315955 8.597574
3 0.374018 10.177550
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -105.923011773153817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9086 %
Double Excitation Contribution (+/-): 0.4641 % / 2.6273 %
||T1||/||T2|| : 5.5989
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.830635 |
| 3 1 | 2 2 | 17 | | 0.493867 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.059371 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.037400 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.051870 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.196884
Printed all double excitations greater than 0.035165
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9208 %
Double Excitation Contribution (+/-): 0.4827 % / 2.5965 %
||T1||/||T2|| : 5.6103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.505337 |
| 3 1 | 2 2 | 17 | | 0.800603 |
| 3 1 | 4 2 | 19 | | -0.254253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.046073 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.037682 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.053971 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.047913 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.196897
Printed all double excitations greater than 0.035095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1275 %
Double Excitation Contribution (+/-): 0.4478 % / 2.4246 %
||T1||/||T2|| : 5.8149
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 2 | 18 | | 0.969088 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 24 2 1 | 19 24 | (-) 1491 | 0.062300 |
| 3 1 1 1 | 5 24 2 1 | 20 24 | (-) 1492 | -0.039682 |
| 3 1 1 1 | 6 24 2 1 | 21 24 | (-) 1493 | 0.053818 |
| 3 1 1 1 | 9 24 2 1 | 24 24 | (-) 1496 | 0.056695 |
| 3 1 1 1 | 15 24 2 1 | 30 24 | (-) 1502 | -0.039377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197107
Printed all double excitations greater than 0.033897
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= 0.315955
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230858 6.281955
2 0.315996 8.598677
Converged root to diff. -0.000041 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -105.981034279712460
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9791 %
Double Excitation Contribution (+/-): 0.4559 % / 2.5650 %
||T1||/||T2|| : 5.6659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.830871 |
| 3 1 | 2 2 | 17 | | 0.494146 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.058139 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.036701 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.050912 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.051116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.196956
Printed all double excitations greater than 0.034762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9871 %
Double Excitation Contribution (+/-): 0.4738 % / 2.5390 %
||T1||/||T2|| : 5.6737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.505805 |
| 3 1 | 2 2 | 17 | | 0.800687 |
| 3 1 | 4 2 | 19 | | -0.254324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.045643 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | -0.036867 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.053058 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.047163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034715
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.230858
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.230918 6.283585
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.066112340891692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0717 %
Double Excitation Contribution (+/-): 0.4451 % / 2.4832 %
||T1||/||T2|| : 5.7576
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.831256 |
| 3 1 | 2 2 | 17 | | 0.494356 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.056534 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | (-) 1320 | -0.035789 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.049649 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.050368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.197050
Printed all double excitations greater than 0.034224
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
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= 0.513280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3695039287 10.0547133702
2 0.5053147342 13.7503133782
3 0.5071238812 13.7995427747
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.927525919804239
@@ 4 2 -105.791715114318237
@@ 4 3 -105.789905967230766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8630 %
Double Excitation Contribution : 10.1370 %
||T1||/||T2|| : 2.9774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.941361 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.116675 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.113950 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.072873 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.077148 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.133438 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.083730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189592
Printed all double excitations greater than 0.063677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7503 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2870 %
Double Excitation Contribution : 10.7130 %
||T1||/||T2|| : 2.8869
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 | 28 | | 0.574635 |
| 2 3 | 2 1 | 29 | | 0.318446 |
| 3 2 | 1 1 | 13 | | 0.574635 |
| 3 2 | 2 1 | 14 | | 0.318446 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.087563 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.076964 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.066026 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087563 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.076964 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.066026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.188984
Printed all double excitations greater than 0.065461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3906 %
Double Excitation Contribution : 10.6094 %
||T1||/||T2|| : 2.9027
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 | 28 | | 0.578316 |
| 2 3 | 2 1 | 29 | | 0.313530 |
| 3 2 | 1 1 | 13 | | -0.578316 |
| 3 2 | 2 1 | 14 | | -0.313530 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.088224 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.077564 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.066463 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.088224 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.077564 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.066463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.189093
Printed all double excitations greater than 0.065144
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= 0.507124
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369509 10.054861
2 0.505355 13.751414
3 0.507164 13.800641
Converged root to diff. -0.000040 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.789865611396223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8868 %
Double Excitation Contribution : 10.1132 %
||T1||/||T2|| : 2.9813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.941491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.116469 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.113823 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.072775 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.077129 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.133172 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.083582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3275 %
Double Excitation Contribution : 10.6725 %
||T1||/||T2|| : 2.8931
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 | 28 | | 0.574767 |
| 2 3 | 2 1 | 29 | | 0.318514 |
| 3 2 | 1 1 | 13 | | 0.574767 |
| 3 2 | 2 1 | 14 | | 0.318514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.087226 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.076700 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.065906 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087226 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.076700 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.065906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.189026
Printed all double excitations greater than 0.065337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.4315 %
Double Excitation Contribution : 10.5685 %
||T1||/||T2|| : 2.9090
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 | 28 | | 0.578448 |
| 2 3 | 2 1 | 29 | | 0.313600 |
| 3 2 | 1 1 | 13 | | -0.578448 |
| 3 2 | 2 1 | 14 | | -0.313600 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.087884 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.077297 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.066342 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087884 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.077297 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.066342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.189136
Printed all double excitations greater than 0.065019
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= 0.505355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369513 10.054973
2 0.505369 13.751779
Converged root to diff. -0.000013 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.791661271418448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8868 %
Double Excitation Contribution : 10.1132 %
||T1||/||T2|| : 2.9813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.941491 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.116469 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.113823 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.072775 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.077129 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.133172 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.083582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.189617
Printed all double excitations greater than 0.063602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3380 %
Double Excitation Contribution : 10.6620 %
||T1||/||T2|| : 2.8947
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 | 28 | | 0.574801 |
| 2 3 | 2 1 | 29 | | 0.318532 |
| 3 2 | 1 1 | 13 | | 0.574801 |
| 3 2 | 2 1 | 14 | | 0.318532 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.087153 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.076647 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.065871 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.087153 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.076647 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.065871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.189038
Printed all double excitations greater than 0.065306
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369513
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369628 10.058097
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369628
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369628 10.058092
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 -105.927401751292223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0581 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3718 %
Double Excitation Contribution : 9.6282 %
||T1||/||T2|| : 3.0637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.944024 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.112182 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.111294 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | 4647 | 0.070721 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.076664 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.127664 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.080489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.190128
Printed all double excitations greater than 0.062059
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
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= 0.512949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3699545057 10.0669741955
2 0.5027143690 13.6795538426
3 0.5067771339 13.7901072996
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -105.927075342754122
@@ 4 2 -105.794315479481696
@@ 4 3 -105.790252714572162
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7706 %
Double Excitation Contribution (+/-): 0.5151 % / 2.7144 %
||T1||/||T2|| : 5.4740
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.977034 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.060446 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.058992 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037896 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039914 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.069031 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.043213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196744
Printed all double excitations greater than 0.035941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4429 %
Double Excitation Contribution (+/-): 1.7938 % / 2.7633 %
||T1||/||T2|| : 4.5764
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 | 28 | | 0.581452 |
| 2 3 | 2 1 | 29 | | 0.343732 |
| 3 2 | 1 1 | 13 | | 0.581452 |
| 3 2 | 2 1 | 14 | | 0.343732 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.043070 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.044318 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.043070 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.044318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.195390
Printed all double excitations greater than 0.042695
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3099 %
Double Excitation Contribution (+/-): 1.8482 % / 2.8419 %
||T1||/||T2|| : 4.5079
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 | 28 | | 0.595760 |
| 2 3 | 2 1 | 29 | | 0.325702 |
| 3 2 | 1 1 | 13 | | -0.595760 |
| 3 2 | 2 1 | 14 | | -0.325702 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.044359 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.045537 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.044359 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.045537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195254
Printed all double excitations greater than 0.043313
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= 0.506777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369968 10.067330
2 0.502744 13.680373
3 0.506810 13.791014
Converged root to diff. -0.000033 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -105.790219395405373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7784 %
Double Excitation Contribution (+/-): 0.5139 % / 2.7077 %
||T1||/||T2|| : 5.4809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.977079 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.060347 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.058927 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037856 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039896 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.068895 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.043137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196752
Printed all double excitations greater than 0.035898
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4647 %
Double Excitation Contribution (+/-): 1.7836 % / 2.7518 %
||T1||/||T2|| : 4.5879
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 | 28 | | 0.581528 |
| 2 3 | 2 1 | 29 | | 0.343753 |
| 3 2 | 1 1 | 13 | | 0.581528 |
| 3 2 | 2 1 | 14 | | 0.343753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.042872 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.044138 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.042872 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.044138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195412
Printed all double excitations greater than 0.042593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3325 %
Double Excitation Contribution (+/-): 1.8374 % / 2.8301 %
||T1||/||T2|| : 4.5194
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 | 28 | | 0.595842 |
| 2 3 | 2 1 | 29 | | 0.325718 |
| 3 2 | 1 1 | 13 | | -0.595842 |
| 3 2 | 2 1 | 14 | | -0.325718 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.044155 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.045351 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.044155 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.045351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9645
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043209
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= 0.502744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.369968 10.067337
2 0.502772 13.681126
Converged root to diff. -0.000028 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -105.794257719112423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7843 %
Double Excitation Contribution (+/-): 0.5132 % / 2.7026 %
||T1||/||T2|| : 5.4861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.977111 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.060259 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.058878 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.037815 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039887 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.068781 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.043071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.196758
Printed all double excitations greater than 0.035865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4795 %
Double Excitation Contribution (+/-): 1.7761 % / 2.7444 %
||T1||/||T2|| : 4.5958
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 | 28 | | 0.581566 |
| 2 3 | 2 1 | 29 | | 0.343777 |
| 3 2 | 1 1 | 13 | | 0.581566 |
| 3 2 | 2 1 | 14 | | 0.343777 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.042740 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.044027 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.042740 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.044027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.195427
Printed all double excitations greater than 0.042523
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.369968
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.370061 10.069863
Converged root to diff. -0.000093 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -105.926969184853704
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0699 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9431 %
Double Excitation Contribution (+/-): 0.4923 % / 2.5645 %
||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 2 | 7 | | 0.977902 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.057936 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.057522 |
| 4 1 1 1 | 5 14 1 1 | 5 14 | (-) 4647 | -0.036733 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.039584 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.065801 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.041385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.196919
Printed all double excitations greater than 0.034968
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.0238536021
Total MP2 energy: -106.2901649156
Total CC2 energy: -106.2959528403
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1502480 | 4.08846 | 32975.622 | 91.14 |
| ^1A1 | 2 | 0.2137407 | 5.81618 | 46910.652 | 91.56 |
| ^1A1 | 3 | 0.2629632 | 7.15559 | 57713.754 | 91.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1339343 | 3.64454 | 29395.185 | 98.40 |
| ^3A1 | 2 | 0.2114644 | 5.75424 | 46411.076 | 97.30 |
| ^3A1 | 3 | 0.2583731 | 7.03069 | 56706.347 | 96.99 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2081663 | 5.66449 | 45687.212 | 90.94 |
| ^1B1 | 2 | 0.2925597 | 7.96095 | 64209.422 | 90.90 |
| ^1B1 | 3 | 0.3558478 | 9.68311 | 78099.574 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2076737 | 5.65109 | 45579.113 | 97.19 |
| ^3B1 | 2 | 0.2914103 | 7.92968 | 63957.170 | 97.18 |
| ^3B1 | 3 | 0.3548907 | 9.65707 | 77889.499 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2081663 | 5.66449 | 45687.212 | 90.94 |
| ^1B2 | 2 | 0.2925597 | 7.96095 | 64209.422 | 90.90 |
| ^1B2 | 3 | 0.3558478 | 9.68311 | 78099.574 | 91.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2076737 | 5.65109 | 45579.113 | 97.19 |
| ^3B2 | 2 | 0.2914103 | 7.92968 | 63957.170 | 97.18 |
| ^3B2 | 3 | 0.3548907 | 9.65707 | 77889.499 | 97.49 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3471117 | 9.44539 | 76182.221 | 91.60 |
| ^1A2 | 2 | 0.4717187 | 12.83612 | 103530.295 | 91.05 |
| ^1A2 | 3 | 0.4730625 | 12.87268 | 103825.211 | 91.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3482313 | 9.47586 | 76427.942 | 97.29 |
| ^3A2 | 2 | 0.4702757 | 12.79685 | 103213.592 | 96.35 |
| ^3A2 | 3 | 0.4730187 | 12.87149 | 103815.614 | 96.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1457048519
2 ^1A1 -106.0822121831
3 ^1A1 -106.0329896276
1 ^3A1 -106.1620185215
2 ^3A1 -106.0844884151
3 ^3A1 -106.0375797104
1 ^1B1 -106.0877865822
2 ^1B1 -106.0033931851
3 ^1B1 -105.9401049948
1 ^3B1 -106.0882791204
2 ^3B1 -106.0045425296
3 ^3B1 -105.9410621651
1 ^1B2 -106.0877865822
2 ^1B2 -106.0033931851
3 ^1B2 -105.9401049948
1 ^3B2 -106.0882791204
2 ^3B2 -106.0045425296
3 ^3B2 -105.9410621651
1 ^1A2 -105.9488410987
2 ^1A2 -105.8242341044
3 ^1A2 -105.8228903666
1 ^3A2 -105.9477215117
2 ^3A2 -105.8256771074
3 ^3A2 -105.8229340936
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.2959528403
Total CCSD energy: -106.2882374620
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1706506 | 4.64364 | 37453.484 | 93.87 |
| ^1A1 | 2 | 0.2402824 | 6.53842 | 52735.883 | 94.71 |
| ^1A1 | 3 | 0.2917399 | 7.93865 | 64029.505 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1425148 | 3.87802 | 31278.380 | 98.86 |
| ^3A1 | 2 | 0.2338256 | 6.36272 | 51318.778 | 98.43 |
| ^3A1 | 3 | 0.2864850 | 7.79565 | 62876.199 | 98.35 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2333470 | 6.34970 | 51213.748 | 94.56 |
| ^1B1 | 2 | 0.3188905 | 8.67745 | 69988.373 | 94.56 |
| ^1B1 | 3 | 0.3767625 | 10.25223 | 82689.817 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2307612 | 6.27933 | 50646.223 | 98.39 |
| ^3B1 | 2 | 0.3160770 | 8.60089 | 69370.880 | 98.37 |
| ^3B1 | 3 | 0.3737134 | 10.16926 | 82020.602 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2333470 | 6.34970 | 51213.748 | 94.56 |
| ^1B2 | 2 | 0.3188905 | 8.67745 | 69988.373 | 94.56 |
| ^1B2 | 3 | 0.3767625 | 10.25223 | 82689.817 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2307612 | 6.27933 | 50646.223 | 98.39 |
| ^3B2 | 2 | 0.3160770 | 8.60089 | 69370.880 | 98.37 |
| ^3B2 | 3 | 0.3737134 | 10.16926 | 82020.602 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3701012 | 10.07097 | 81227.825 | 94.63 |
| ^1A2 | 2 | 0.5115091 | 13.91887 | 112263.262 | 95.15 |
| ^1A2 | 3 | 0.5132805 | 13.96707 | 112652.045 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3702283 | 10.07443 | 81255.724 | 98.34 |
| ^3A2 | 2 | 0.5082539 | 13.83029 | 111548.839 | 98.30 |
| ^3A2 | 3 | 0.5129486 | 13.95804 | 112579.203 | 98.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1175868296
2 ^1A1 -106.0479550983
3 ^1A1 -105.9964975667
1 ^3A1 -106.1457226766
2 ^3A1 -106.0544119033
3 ^3A1 -106.0017524150
1 ^1B1 -106.0548904533
2 ^1B1 -105.9693469686
3 ^1B1 -105.9114749283
1 ^3B1 -106.0574762871
2 ^3B1 -105.9721604730
3 ^3B1 -105.9145240973
1 ^1B2 -106.0548904533
2 ^1B2 -105.9693469686
3 ^1B2 -105.9114749283
1 ^3B2 -106.0574762871
2 ^3B2 -105.9721604730
3 ^3B2 -105.9145240973
1 ^1A2 -105.9181362568
2 ^1A2 -105.7767283991
3 ^1A2 -105.7749569754
1 ^3A2 -105.9180091370
2 ^3A2 -105.7799835499
3 ^3A2 -105.7752888643
Total SCF energy: -106.0238536021
Total RSTAR energy: -106.2882374620
Total CC3 energy: -106.2970298485
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1677481 | 4.56466 | 36816.450 | 89.12 |
| ^1A1 | 2 | 0.2391034 | 6.50634 | 52477.141 | 90.73 |
| ^1A1 | 3 | 0.2908792 | 7.91523 | 63840.612 | 91.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1461378 | 3.97661 | 32073.530 | 98.33 |
| ^3A1 | 2 | 0.2344914 | 6.38084 | 51464.918 | 97.14 |
| ^3A1 | 3 | 0.2863234 | 7.79125 | 62840.713 | 96.89 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2328117 | 6.33513 | 51096.253 | 90.35 |
| ^1B1 | 2 | 0.3181726 | 8.65792 | 69830.807 | 90.21 |
| ^1B1 | 3 | 0.3761728 | 10.23618 | 82560.389 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2309175 | 6.28359 | 50680.534 | 97.07 |
| ^3B1 | 2 | 0.3159956 | 8.59868 | 69353.010 | 96.99 |
| ^3B1 | 3 | 0.3740181 | 10.17755 | 82087.478 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2328117 | 6.33513 | 51096.253 | 90.35 |
| ^1B2 | 2 | 0.3181726 | 8.65792 | 69830.807 | 90.21 |
| ^1B2 | 3 | 0.3761728 | 10.23618 | 82560.389 | 90.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2309175 | 6.28359 | 50680.534 | 97.07 |
| ^3B2 | 2 | 0.3159956 | 8.59868 | 69353.010 | 96.99 |
| ^3B2 | 3 | 0.3740181 | 10.17755 | 82087.478 | 97.13 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3696281 | 10.05809 | 81123.990 | 90.37 |
| ^1A2 | 2 | 0.5053686 | 13.75178 | 110915.581 | 89.34 |
| ^1A2 | 3 | 0.5071642 | 13.80064 | 111309.683 | 89.43 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3700607 | 10.06986 | 81218.927 | 96.94 |
| ^3A2 | 2 | 0.5027721 | 13.68113 | 110345.727 | 95.48 |
| ^3A2 | 3 | 0.5068105 | 13.79101 | 111232.036 | 95.33 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.1292817599
2 ^1A1 -106.0579263990
3 ^1A1 -106.0061506156
1 ^3A1 -106.1508920928
2 ^3A1 -106.0625384266
3 ^3A1 -106.0107064888
1 ^1B1 -106.0642181879
2 ^1B1 -105.9788572800
3 ^1B1 -105.9208570348
1 ^3B1 -106.0661123409
2 ^3B1 -105.9810342797
3 ^3B1 -105.9230117732
1 ^1B2 -106.0642181879
2 ^1B2 -105.9788572800
3 ^1B2 -105.9208570348
1 ^3B2 -106.0661123409
2 ^3B2 -105.9810342797
3 ^3B2 -105.9230117732
1 ^1A2 -105.9274017513
2 ^1A2 -105.7916612714
3 ^1A2 -105.7898656114
1 ^3A2 -105.9269691849
2 ^3A2 -105.7942577191
3 ^3A2 -105.7902193954
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5988.458 738.408
Date and time (Linux) : Wed Oct 9 17:20:22 2019
Host name : nazare079.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 39 minutes 50 seconds
Total wall time used in DALTON: 12 minutes 19 seconds
Date and time (Linux) : Wed Oct 9 17:20:22 2019
Host name : nazare079.cluster
Reference in New Issue Copy Permalink