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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 17:14:43 2019
Host name : nazare064.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 3.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 3.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 3 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.83606037 Isotope 1
3 : 0.00000000 0.00000000 -2.26393963 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -2.2639396330
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8360603670
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 1.640449 0.000000
Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 1.640449
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 13.788553 0.000000 1.000000 0.000000
IC 13.788553 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 36652.07 MHz ( 1.222581 cm-1)
@ Nuclear repulsion energy : 8.709677419355 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 0.73272440 1.86239955 6.21229620
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 1.06 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383075 -2.492828 -1.599431 -0.723491 -0.182350
-0.108024
Huckel EWMO eigenvalues for symmetry : 2
-0.735488 -0.124512
Huckel EWMO eigenvalues for symmetry : 3
-0.735488 -0.124512
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:14:43 2019
Host name : nazare064.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 0.35 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -106.874652418 1.71D+00 -1.07D+02 4 1 1 0
Virial theorem: -V/T = 1.975315
@ MULPOP Li 0.89; F -0.89;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.953127310 9.32D-01 -7.85D-02 4 1 1 0
Virial theorem: -V/T = 2.016259
@ MULPOP Li 0.54; F -0.54;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -106.978557671 9.47D-02 -2.54D-02 4 1 1 0
Virial theorem: -V/T = 2.002127
@ MULPOP Li 0.58; F -0.58;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.979362244 2.24D-02 -8.05D-04 4 1 1 0
Virial theorem: -V/T = 2.000718
@ MULPOP Li 0.58; F -0.58;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -106.979424885 3.59D-03 -6.26D-05 4 1 1 0
Virial theorem: -V/T = 2.000899
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 6 -106.979428118 5.96D-04 -3.23D-06 4 1 1 0
Virial theorem: -V/T = 2.000916
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 7 -106.979428202 1.03D-04 -8.39D-08 4 1 1 0
Virial theorem: -V/T = 2.000916
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 8 -106.979428203 1.86D-05 -1.16D-09 4 1 1 0
Virial theorem: -V/T = 2.000918
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 9 -106.979428203 2.70D-06 -5.34D-11 4 1 1 0
Virial theorem: -V/T = 2.000917
@ MULPOP Li 0.58; F -0.58;
-----------------------------------------------------------------------------
@ 10 -106.979428203 5.82D-07 -1.32D-12 4 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -106.979428202847 5.82D-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 -26.10616345 -2.44501603 -1.36766811 -0.48777681 -0.00664854
0.06281021 0.10299140 0.18331867 0.22650022 0.31478122
0.37399220 0.52273964 0.71771589 0.75279191 0.77105292
0.92280333 1.06369241 1.30998337 1.37165724 2.01137222
2.50988359 2.98801172 4.00438507 4.48646755
2 B1 -0.46519097 0.03694390 0.12772934 0.27449921 0.37153529
0.71684876 0.75073704 0.90921197 0.95165477 1.24420683
2.73593550 4.31585765 7.56257422 7.56684961 9.17379040
9.40042664
3 B2 -0.46519097 0.03694390 0.12772934 0.27449921 0.37153529
0.71684876 0.75073704 0.90921197 0.95165477 1.24420683
2.73593550 4.31585765 7.56257422 7.56684961 9.17379040
9.40042664
4 A2 0.22650022 0.71771589 0.77105292 2.50988359 7.56831698
9.08948675
E(LUMO) : -0.00664854 au (symmetry 1)
- E(HOMO) : -0.46519097 au (symmetry 3)
------------------------------------------
gap : 0.45854243 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.562 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.979428202847
@ Nuclear repulsion: 8.709677419355
@ Electronic energy: -115.689105622202
@ Final gradient norm: 0.000000581846
Date and time (Linux) : Wed Oct 9 17:14:43 2019
Host name : nazare064.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 -0.0000 -0.9976 -0.0313 0.0092 0.0274 0.0007 -0.0646
2 Li :s -0.0002 0.0004 0.1449 -0.4921 -0.3170 0.3347 -0.8856
3 Li :s -0.0016 0.0128 -0.0157 0.0713 0.4284 -0.0600 -1.2626
4 Li :s 0.0000 -0.0004 -0.0718 0.2729 -1.0086 0.1606 2.8759
5 Li :pz -0.0044 0.1242 0.1649 -0.5718 0.2922 0.1480 0.4468
6 Li :pz 0.0024 -0.0666 -0.0737 0.3153 -0.0076 -0.9602 0.3899
7 Li :pz 0.0017 -0.0475 -0.0649 0.2314 0.2830 1.2809 -0.4470
8 Li :dxx 0.0002 -0.0024 -0.0082 0.0217 -0.0211 -0.0156 0.0669
9 Li :dyy 0.0002 -0.0024 -0.0082 0.0217 -0.0211 -0.0156 0.0669
10 Li :dzz -0.0006 0.0102 0.0058 -0.0163 -0.0218 0.0348 0.0920
11 Li :dxx 0.0002 -0.0009 -0.0063 0.0085 0.0643 0.0542 -0.2225
12 Li :dyy 0.0002 -0.0009 -0.0063 0.0085 0.0643 0.0542 -0.2225
13 Li :dzz 0.0000 -0.0023 -0.0030 0.0417 0.0257 -0.1075 -0.4384
14 Li :fxxz -0.0000 -0.0026 -0.0035 0.0068 0.0029 0.0308 -0.0062
15 Li :fyyz -0.0000 -0.0026 -0.0035 0.0068 0.0029 0.0308 -0.0062
16 Li :fzzz -0.0003 0.0010 0.0008 0.0016 0.0001 0.0301 -0.0145
17 F :s -0.9947 0.0009 -0.0096 0.0029 0.0005 0.0008 0.0000
18 F :s 0.0183 -0.0157 0.9371 0.0727 0.0247 -0.0548 -0.0251
19 F :s -0.0069 0.0044 0.0021 -0.0062 -0.0019 -0.0126 -0.0136
20 F :s 0.0028 -0.0417 0.0089 0.0723 0.0262 0.0208 0.0845
21 F :pz 0.0006 0.0099 -0.0189 0.9116 -0.0302 0.0006 -0.0322
22 F :pz 0.0002 0.0017 -0.0161 0.0008 0.0017 -0.0059 0.0134
23 F :pz -0.0014 0.0129 0.0054 0.0321 -0.0089 0.0376 0.0153
29 F :dzz -0.0029 0.0017 0.0054 -0.0126 -0.0008 -0.0087 -0.0120
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0634 0.0000 0.0346 -0.1391 0.1192 -0.0000 -0.0149
2 Li :s 0.7597 0.0000 -0.2346 0.1555 -0.2772 0.0000 -0.2848
3 Li :s 0.5606 -0.0000 0.0029 -0.5025 -0.3965 0.0000 0.4947
4 Li :s -1.5256 -0.0000 0.0791 1.8060 -0.8415 -0.0000 -0.0890
5 Li :pz -0.8366 -0.0000 1.6280 -1.8256 -3.2519 -0.0000 1.3877
6 Li :pz 1.9203 0.0000 -2.8079 1.5554 3.1074 0.0000 -0.2631
7 Li :pz -0.4763 0.0000 0.0297 0.4904 0.8206 0.0000 -0.6836
8 Li :dxx -0.0666 0.1182 -0.1283 0.1395 -0.3127 -0.6101 0.0722
9 Li :dyy -0.0666 -0.1182 -0.1283 0.1395 -0.3127 0.6101 0.0722
10 Li :dzz -0.0598 -0.0000 0.1925 0.4234 -0.0423 -0.0000 0.0489
11 Li :dxx 0.3759 -0.5797 0.3033 -0.5039 0.5852 0.3959 -0.1001
12 Li :dyy 0.3759 0.5797 0.3033 -0.5039 0.5852 -0.3959 -0.1001
13 Li :dzz -0.2085 0.0000 -0.6813 -0.9246 0.1844 0.0000 0.4258
14 Li :fxxz -0.0768 0.0253 0.0760 -0.1045 -0.1477 0.2766 -0.4546
15 Li :fyyz -0.0768 -0.0253 0.0760 -0.1045 -0.1477 -0.2766 -0.4546
16 Li :fzzz -0.0952 -0.0000 0.1410 -0.0686 -0.2576 -0.0000 0.3473
17 F :s -0.0017 0.0000 0.0193 0.0096 -0.0090 0.0000 0.0447
18 F :s -0.0823 0.0000 0.2473 0.1391 0.1171 0.0000 0.1528
19 F :s -0.0303 0.0000 -0.1131 -0.0412 -0.0599 0.0000 0.0639
20 F :s 0.2725 -0.0000 0.6407 0.2620 1.0045 -0.0000 -1.8195
21 F :pz 0.1035 -0.0000 0.1095 -0.0234 -0.2973 -0.0000 -0.2387
22 F :pz 0.0410 0.0000 -0.1158 -0.0105 0.1598 0.0000 -0.0427
23 F :pz -0.0504 -0.0000 0.3354 0.1786 -0.4229 -0.0000 0.3565
24 F :dxx -0.0031 -0.0004 -0.0125 -0.0055 -0.0047 0.0013 0.0014
25 F :dyy -0.0031 0.0004 -0.0125 -0.0055 -0.0047 -0.0013 0.0014
26 F :dzz -0.0018 0.0000 -0.0112 -0.0025 -0.0032 0.0000 0.0013
27 F :dxx -0.0180 -0.0027 -0.0839 -0.0269 -0.0439 -0.0024 0.0563
28 F :dyy -0.0180 0.0027 -0.0839 -0.0269 -0.0439 0.0024 0.0563
29 F :dzz -0.0308 0.0000 -0.0849 -0.0407 -0.0639 0.0000 0.0597
30 F :fxxz -0.0036 0.0003 0.0083 0.0004 -0.0120 0.0005 0.0034
31 F :fyyz -0.0036 -0.0003 0.0083 0.0004 -0.0120 -0.0005 0.0034
32 F :fzzz -0.0026 -0.0000 0.0078 0.0005 -0.0111 -0.0000 0.0027
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.2298 -0.2873 -0.2432 0.0699 3.7026 0.2862 -0.0000
2 Li :px 0.0630 0.4887 -1.6000 0.6821 -4.0131 -0.2776 0.0000
3 Li :px 0.0920 -1.0600 1.1874 -0.2966 -0.6889 -0.0745 -0.0000
4 Li :dxz -0.0188 -0.0217 -0.0255 -0.2425 -0.1731 1.1265 0.0000
5 Li :dxz -0.0394 0.1484 0.3425 1.1905 0.1835 -0.7977 -0.0000
6 Li :fxxx 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 0.2041
7 Li :fxyy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 -0.6124
8 Li :fxzz -0.0080 -0.0127 0.0574 -0.0541 0.1876 -0.4079 -0.0000
9 F :px -0.9140 0.0691 0.1030 -0.2869 -0.0991 -0.0234 -0.0000
10 F :px 0.0068 0.0072 -0.0041 0.1729 0.0137 0.0225 0.0000
11 F :px -0.0552 -0.0003 0.0103 -0.2410 -0.0602 0.1379 0.0000
13 F :dxz 0.0103 -0.0008 0.0024 -0.0095 -0.0112 -0.0301 0.0000
14 F :fxxx -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 0.0001
15 F :fxyy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 -0.0003
16 F :fxzz -0.0016 -0.0005 0.0005 -0.0127 -0.0000 -0.0019 -0.0000
Orbital 8 9 10 11
1 Li :px -3.2042 4.8881 -0.7364 1.1517
2 Li :px 1.0389 -1.2269 0.1663 -0.6709
3 Li :px 1.4125 -2.2561 0.3367 -0.4198
4 Li :dxz -0.9257 -0.5313 -0.4146 0.6498
5 Li :dxz 0.2031 0.0600 -0.4659 -0.0787
6 Li :fxxx 0.3138 -0.3235 0.0419 -0.0433
7 Li :fxyy 0.3138 -0.3235 0.0419 -0.0433
8 Li :fxzz -0.4744 -0.7694 -0.4356 0.3219
9 F :px 0.2696 0.1466 -0.2130 0.2322
10 F :px 0.0543 0.0148 -1.5345 -0.1019
11 F :px 0.5752 0.4511 2.3325 -0.8657
12 F :dxz 0.0163 0.0095 0.0076 -0.0051
13 F :dxz -0.0208 -0.0336 0.0451 1.1004
14 F :fxxx -0.0052 -0.0023 0.1040 0.0134
15 F :fxyy -0.0052 -0.0023 0.1040 0.0134
16 F :fxzz -0.0041 -0.0001 0.1043 0.0114
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.2298 -0.2873 -0.2432 0.0699 3.7026 0.2862 0.0000
2 Li :py 0.0630 0.4887 -1.6000 0.6821 -4.0131 -0.2776 0.0000
3 Li :py 0.0920 -1.0600 1.1874 -0.2966 -0.6889 -0.0745 -0.0000
4 Li :dyz -0.0188 -0.0217 -0.0255 -0.2425 -0.1731 1.1265 0.0000
5 Li :dyz -0.0394 0.1484 0.3425 1.1905 0.1835 -0.7977 -0.0000
6 Li :fxxy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 -0.6124
7 Li :fyyy 0.0029 -0.0176 0.0554 -0.0196 0.1955 0.1073 0.2041
8 Li :fyzz -0.0080 -0.0127 0.0574 -0.0541 0.1876 -0.4079 -0.0000
9 F :py -0.9140 0.0691 0.1030 -0.2869 -0.0991 -0.0234 -0.0000
10 F :py 0.0068 0.0072 -0.0041 0.1729 0.0137 0.0225 0.0000
11 F :py -0.0552 -0.0003 0.0103 -0.2410 -0.0602 0.1379 0.0000
13 F :dyz 0.0103 -0.0008 0.0024 -0.0095 -0.0112 -0.0301 0.0000
14 F :fxxy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 -0.0003
15 F :fyyy -0.0007 -0.0005 0.0003 -0.0129 -0.0013 -0.0022 0.0001
16 F :fyzz -0.0016 -0.0005 0.0005 -0.0127 -0.0000 -0.0019 -0.0000
Orbital 8 9 10 11
1 Li :py -3.2042 4.8881 -0.7364 1.1517
2 Li :py 1.0389 -1.2269 0.1663 -0.6709
3 Li :py 1.4125 -2.2561 0.3367 -0.4198
4 Li :dyz -0.9257 -0.5313 -0.4146 0.6498
5 Li :dyz 0.2031 0.0600 -0.4659 -0.0787
6 Li :fxxy 0.3138 -0.3235 0.0419 -0.0433
7 Li :fyyy 0.3138 -0.3235 0.0419 -0.0433
8 Li :fyzz -0.4744 -0.7694 -0.4356 0.3219
9 F :py 0.2696 0.1466 -0.2130 0.2322
10 F :py 0.0543 0.0148 -1.5345 -0.1019
11 F :py 0.5752 0.4511 2.3325 -0.8657
12 F :dyz 0.0163 0.0095 0.0076 -0.0051
13 F :dyz -0.0208 -0.0336 0.0451 1.1004
14 F :fxxy -0.0052 -0.0023 0.1040 0.0134
15 F :fyyy -0.0052 -0.0023 0.1040 0.0134
16 F :fyzz -0.0041 -0.0001 0.1043 0.0114
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2364 1.2203 0.7943 -0.1140 0.0362 0.0383
2 Li :dxy 1.1594 -0.7918 -0.4564 0.0087 -0.0197 0.0000
3 Li :fxyz -0.0506 -0.5532 0.8288 -0.2175 0.0333 0.0768
4 F :dxy 0.0008 -0.0026 0.0072 -0.0113 -0.0200 1.1633
5 F :dxy 0.0054 0.0049 0.0156 1.0303 0.0022 -0.5984
6 F :fxyz -0.0006 -0.0010 0.0002 -0.0010 1.0007 0.0209
Total CPU time used in SIRIUS : 0.64 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:14:43 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1062
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.4450
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 : -107.2610794717319607
Iter. 1: Coupled cluster CC2 energy : -107.2608745452783268
Iter. 2: Coupled cluster CC2 energy : -107.2643707548347578
Iter. 3: Coupled cluster CC2 energy : -107.2657476480708851
Iter. 4: Coupled cluster CC2 energy : -107.2656481083854771
Iter. 5: Coupled cluster CC2 energy : -107.2656224142851045
Iter. 6: Coupled cluster CC2 energy : -107.2656686204223604
Iter. 7: Coupled cluster CC2 energy : -107.2656744253786343
Iter. 8: Coupled cluster CC2 energy : -107.2656719846712576
Iter. 9: Coupled cluster CC2 energy : -107.2656720537917749
Iter. 10: Coupled cluster CC2 energy : -107.2656718661039861
Iter. 11: Coupled cluster CC2 energy : -107.2656718085060987
Iter. 12: Coupled cluster CC2 energy : -107.2656717972414242
Iter. 13: Coupled cluster CC2 energy : -107.2656717987484569
CC2 energy converged to within 0.10D-07 is -107.265671798748
Final 2-norm of the CC vector function: 1.19680651D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9794282028
Total MP2 energy: -107.2610794717
Total CC2 energy: -107.2656717987
+--------------------------------------------+
! 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. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2081846557 5.6649926541
2 0.2578151388 7.0155067970
3 0.2627175724 7.1489088022
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.057487143004977
@@ 1 2 -107.007856659951429
@@ 1 3 -107.002954226314884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6968 %
Double Excitation Contribution : 8.3032 %
||T1||/||T2|| : 3.3232
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 | | 0.873844 |
| 1 1 | 2 2 | 30 | | -0.306257 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.066473 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.071894 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.058745 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.061338 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.088588 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.061127 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.061338 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.088588 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.061127 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.191517
Printed all double excitations greater than 0.057630
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0822 %
Double Excitation Contribution : 7.9178 %
||T1||/||T2|| : 3.4102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.601883 |
| 2 2 | 2 1 | 58 | | 0.287690 |
| 3 3 | 1 1 | 72 | | -0.601883 |
| 3 3 | 2 1 | 73 | | -0.287690 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064720 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074083 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.058113 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | -0.058113 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.064720 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.074083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191919
Printed all double excitations greater than 0.056277
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.1489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8357 %
Double Excitation Contribution : 9.1643 %
||T1||/||T2|| : 3.1483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.618683 |
| 2 2 | 2 1 | 58 | | 0.253991 |
| 3 3 | 1 1 | 72 | | 0.618683 |
| 3 3 | 2 1 | 73 | | 0.253991 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.064774 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.074859 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.074802 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.064291 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.064291 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.064774 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.074859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.190616
Printed all double excitations greater than 0.060545
--------------------------
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. 72
Start vector guessed from diagonal
... selected element no. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2070366500 5.6337538279
2 0.2535628183 6.8997952713
3 0.2567951313 6.9877509816
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.058635148778748
@@ 1 2 -107.012108980403980
@@ 1 3 -107.008876667427884
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7346 %
Double Excitation Contribution (+/-): 1.1908 % / 2.0746 %
||T1||/||T2|| : 5.4428
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 | | 0.889948 |
| 1 1 | 2 2 | 30 | | -0.321132 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.041233 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.045023 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.041233 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.045023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9500
Printed all single excitations greater than 0.196707
Printed all double excitations greater than 0.036141
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2628 %
Double Excitation Contribution (+/-): 1.1263 % / 1.6109 %
||T1||/||T2|| : 5.9610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.601872 |
| 2 2 | 2 1 | 58 | | 0.309991 |
| 3 3 | 1 1 | 72 | | 0.601872 |
| 3 3 | 2 1 | 73 | | 0.309991 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.007528 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.008355 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.008926 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.011684 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.009593 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.017130 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017889 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.007817 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.008482 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.008911 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.009733 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018873 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019675 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.009946 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.010342 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.013243 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013909 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.007766 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.008531 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.016526 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.017612 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007533 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008021 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.009420 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.010257 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.007528 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.008355 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.008926 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.011684 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.009593 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.017130 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017889 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.007817 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.008482 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.008911 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.009733 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018873 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019675 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.009946 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.010342 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.013243 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013909 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.007766 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.008531 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.016526 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.017612 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007533 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008021 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.009420 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.010257 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.013992 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.032485 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011405 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.015737 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007482 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.024595 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.013006 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008467 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011536 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032618 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.025521 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.012114 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.029402 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.028227 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.010911 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009825 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.012014 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.013634 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.006671 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.019225 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.021562 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.025521 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.012114 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.017796 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.014213 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.011266 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.007382 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007331 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008276 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010021 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.029402 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.028227 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.014213 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.011266 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.007094 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.010911 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009825 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.007382 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.012014 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.013634 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.007331 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.006671 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.019225 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.021562 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008276 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010021 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.013992 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.032485 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011405 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.015737 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007482 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.024595 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.013006 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008467 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.011536 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007211 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007211 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007211 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.197244
Printed all double excitations greater than 0.006618
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1158 %
Double Excitation Contribution (+/-): 0.8543 % / 2.0299 %
||T1||/||T2|| : 5.8027
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.612876 |
| 2 2 | 2 1 | 58 | | 0.299992 |
| 3 3 | 1 1 | 72 | | -0.612876 |
| 3 3 | 2 1 | 73 | | -0.299992 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.036430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033966
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942741257 5.2864678777
2 0.2725340260 7.4160280916
3 0.2774496224 7.5497882733
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.071397673004427
@@ 2 2 -106.993137772755190
@@ 2 3 -106.988222176374293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5016 %
Double Excitation Contribution : 8.4984 %
||T1||/||T2|| : 3.2813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.871472 |
| 1 2 | 2 1 | 32 | | -0.309908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 14 1 2 | 13 42 | 2637 | -0.062340 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.073444 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.100484 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.069030 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.061607 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.087353 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.061196 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.060624 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.191313
Printed all double excitations greater than 0.058304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8673 %
Double Excitation Contribution : 8.1327 %
||T1||/||T2|| : 3.3610
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 | | 0.847187 |
| 2 1 | 2 2 | 17 | | 0.412888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.059136 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.088504 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060176 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.086777 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060096 |
| 1 1 2 1 | 12 21 1 1 | 42 21 | 1322 | 0.060348 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.066232 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.057601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9448 %
Double Excitation Contribution : 8.0552 %
||T1||/||T2|| : 3.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.254844 |
| 1 2 | 2 1 | 32 | | 0.790635 |
| 1 2 | 3 1 | 33 | | 0.399218 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 15 1 2 | 36 43 | 2724 | -0.057230 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.094217 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.065543 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.079526 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.057823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191776
Printed all double excitations greater than 0.056763
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1938292415 5.2743619618
2 0.2716080183 7.3908301417
3 0.2748815448 7.4799073282
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.071842557238810
@@ 2 2 -106.994063780404829
@@ 2 3 -106.990790253934307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8802 %
Double Excitation Contribution (+/-): 0.9964 % / 2.1234 %
||T1||/||T2|| : 5.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.890651 |
| 1 2 | 2 1 | 32 | | -0.328539 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.050530 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.041033 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.044583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9103 %
Double Excitation Contribution (+/-): 1.0501 % / 2.0396 %
||T1||/||T2|| : 5.6005
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 | | 0.860105 |
| 2 1 | 2 2 | 17 | | 0.430322 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.039250 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044328 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040392 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.043956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0246 %
Double Excitation Contribution (+/-): 0.9555 % / 2.0199 %
||T1||/||T2|| : 5.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.275703 |
| 1 2 | 2 1 | 32 | | 0.792281 |
| 1 2 | 3 1 | 33 | | 0.410058 |
| 1 2 | 4 1 | 34 | | 0.200649 |
| 1 2 | 6 1 | 36 | | -0.197774 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043645 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (+) 2740 | 0.035131 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034499
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1942741257 5.2864678777
2 0.2725340260 7.4160280916
3 0.2774496224 7.5497882733
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.071397673004427
@@ 3 2 -106.993137772755205
@@ 3 3 -106.988222176374293
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5016 %
Double Excitation Contribution : 8.4984 %
||T1||/||T2|| : 3.2813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.871472 |
| 1 3 | 2 1 | 38 | | -0.309908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.061607 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.087353 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.060624 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | 3168 | -0.062340 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.073444 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.100484 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.061196 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.069030 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.191313
Printed all double excitations greater than 0.058304
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8673 %
Double Excitation Contribution : 8.1327 %
||T1||/||T2|| : 3.3610
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 | | 0.847187 |
| 3 1 | 2 2 | 17 | | 0.412888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.086777 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.060096 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.059136 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.088504 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.060176 |
| 1 1 3 1 | 6 21 1 1 | 42 21 | 1322 | 0.060348 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.066232 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.057601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.191695
Printed all double excitations greater than 0.057036
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.5498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9448 %
Double Excitation Contribution : 8.0552 %
||T1||/||T2|| : 3.3785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.254844 |
| 1 3 | 2 1 | 38 | | 0.790635 |
| 1 3 | 3 1 | 39 | | 0.399218 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.079526 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.057823 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | 3255 | -0.057230 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.094217 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.065543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.191776
Printed all double excitations greater than 0.056763
*******************************************************************************
--------------------------
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. 37
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 38
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1938292415 5.2743619618
2 0.2716080183 7.3908301417
3 0.2748815448 7.4799073282
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.071842557238810
@@ 3 2 -106.994063780404829
@@ 3 3 -106.990790253934307
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2744 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8802 %
Double Excitation Contribution (+/-): 0.9964 % / 2.1234 %
||T1||/||T2|| : 5.5726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.890651 |
| 1 3 | 2 1 | 38 | | -0.328539 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.044583 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.050530 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.041033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9526
Printed all single excitations greater than 0.196856
Printed all double excitations greater than 0.035326
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9103 %
Double Excitation Contribution (+/-): 1.0501 % / 2.0396 %
||T1||/||T2|| : 5.6005
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 | | 0.860105 |
| 3 1 | 2 2 | 17 | | 0.430322 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.043956 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.039250 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044328 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.196886
Printed all double excitations greater than 0.035155
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.4799 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0246 %
Double Excitation Contribution (+/-): 0.9555 % / 2.0199 %
||T1||/||T2|| : 5.7104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.275703 |
| 1 3 | 2 1 | 38 | | 0.792281 |
| 1 3 | 3 1 | 39 | | 0.410058 |
| 1 3 | 4 1 | 40 | | 0.200649 |
| 1 3 | 6 1 | 42 | | -0.197774 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039632 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043645 |
| 2 1 3 2 | 13 15 1 1 | 40 45 | (+) 7392 | -0.035131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197002
Printed all double excitations greater than 0.034499
*******************************************************************************
--------------------------
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. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2578147847 7.0154971619
2 0.2591090203 7.0507151048
3 0.3335501485 9.0763612432
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.007857014033206
@@ 4 2 -107.006562778404628
@@ 4 3 -106.932121650284060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6369 %
Double Excitation Contribution : 8.3631 %
||T1||/||T2|| : 3.3102
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 | | 0.600349 |
| 2 3 | 2 1 | 29 | | 0.286960 |
| 3 2 | 1 1 | 13 | | 0.600501 |
| 3 2 | 2 1 | 14 | | 0.287036 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062041 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069849 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069832 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9504
Printed all single excitations greater than 0.191454
Printed all double excitations greater than 0.057838
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9218 %
Double Excitation Contribution : 8.0782 %
||T1||/||T2|| : 3.3733
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 | | 0.603221 |
| 2 3 | 2 1 | 29 | | 0.284560 |
| 3 2 | 1 1 | 13 | | -0.603020 |
| 3 2 | 2 1 | 14 | | -0.284467 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.062152 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.069544 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069569 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.191752
Printed all double excitations greater than 0.056844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4480 %
Double Excitation Contribution : 8.5520 %
||T1||/||T2|| : 3.2700
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 | | -0.296437 |
| 2 3 | 2 1 | 29 | | 0.590502 |
| 3 2 | 1 1 | 13 | | -0.296107 |
| 3 2 | 2 1 | 14 | | 0.589851 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.067011 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.059406 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.067091 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.059476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.191257
Printed all double excitations greater than 0.058488
*******************************************************************************
--------------------------
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. 28
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 29
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2567973280 6.9878107567
2 0.2588372246 7.0433191655
3 0.3331130121 9.0644661578
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.008874470733801
@@ 4 2 -107.006834574181781
@@ 4 3 -106.932558786641010
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1158 %
Double Excitation Contribution (+/-): 0.8543 % / 2.0299 %
||T1||/||T2|| : 5.8027
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 | | 0.612833 |
| 2 3 | 2 1 | 29 | | 0.299946 |
| 3 2 | 1 1 | 13 | | 0.612948 |
| 3 2 | 2 1 | 14 | | 0.300003 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035082 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.197095
Printed all double excitations greater than 0.033966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9786 %
Double Excitation Contribution (+/-): 0.8830 % / 2.1384 %
||T1||/||T2|| : 5.6654
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 | | 0.619208 |
| 2 3 | 2 1 | 29 | | 0.292604 |
| 3 2 | 1 1 | 13 | | -0.619050 |
| 3 2 | 2 1 | 14 | | -0.292532 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.035923 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.196955
Printed all double excitations greater than 0.034764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7803 %
Double Excitation Contribution (+/-): 1.0218 % / 2.1978 %
||T1||/||T2|| : 5.4826
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | -0.312382 |
| 2 3 | 2 1 | 29 | | 0.602077 |
| 3 2 | 1 1 | 13 | | -0.311994 |
| 3 2 | 2 1 | 14 | | 0.601295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008053 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.013959 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.010038 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.033785 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.012804 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.015702 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023719 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009909 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010222 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.009868 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.010284 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.007598 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.008084 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009596 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010252 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.026613 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.012400 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.017582 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.018148 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011356 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.012432 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008131 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.016305 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.018242 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008532 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009330 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018903 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.020502 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.013082 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.013854 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008309 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009182 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.016352 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.017429 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.009821 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.010671 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.018623 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019013 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.026640 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029910 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011532 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.013053 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013815 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.019659 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.020834 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011428 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014208 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.020505 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (+) 5220 | 0.007379 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008389 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.008959 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.011749 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.020760 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021329 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.009925 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.010238 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.009875 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.010291 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.007603 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.008090 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009609 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010265 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014228 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.020533 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008060 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.013976 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008140 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.016326 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.018265 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008544 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009343 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.018930 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.020532 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.013100 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.013873 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.008321 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.009195 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.020780 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021357 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.033831 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.012823 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.015724 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023750 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.010047 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (+) 6510 | 0.007388 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008400 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.008970 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.011764 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.016373 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.017452 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.009833 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.010684 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012418 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.018173 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.012447 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.011440 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.026647 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.018643 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019035 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029951 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011549 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013834 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.020862 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.017605 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.026678 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.013072 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011370 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.019685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9726
Printed all single excitations greater than 0.196754
Printed all double excitations greater than 0.007177
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 : -107.2656717987484569
Iter. 1: Coupled cluster CCSD energy : -107.2529982734487248
Iter. 2: Coupled cluster CCSD energy : -107.2561871779075631
Iter. 3: Coupled cluster CCSD energy : -107.2580625435052184
Iter. 4: Coupled cluster CCSD energy : -107.2578695936248039
Iter. 5: Coupled cluster CCSD energy : -107.2577900836660234
Iter. 6: Coupled cluster CCSD energy : -107.2577738942156316
Iter. 7: Coupled cluster CCSD energy : -107.2577628455482852
Iter. 8: Coupled cluster CCSD energy : -107.2577560362808526
Iter. 9: Coupled cluster CCSD energy : -107.2577569440702803
Iter. 10: Coupled cluster CCSD energy : -107.2577570147330732
Iter. 11: Coupled cluster CCSD energy : -107.2577571985761438
Iter. 12: Coupled cluster CCSD energy : -107.2577572261124885
Iter. 13: Coupled cluster CCSD energy : -107.2577571898541748
Iter. 14: Coupled cluster CCSD energy : -107.2577571628879269
Iter. 15: Coupled cluster CCSD energy : -107.2577571577682960
CCSD energy converged to within 0.10D-07 is -107.257757157768
Final 2-norm of the CC vector function: 1.12633226D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2656717987
Total CCSD energy: -107.2577571578
+--------------------------------------------+
! 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 0.2490728776 6.7776177696
2 0.2909174442 7.9162663480
3 0.3067487758 8.3470587933
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.008684280135228
@@ 1 2 -106.966839713548822
@@ 1 3 -106.951008382003479
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2623 %
Double Excitation Contribution : 4.7377 %
||T1||/||T2|| : 4.4841
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 | | 0.867587 |
| 1 1 | 2 2 | 30 | | -0.349721 |
| 1 1 | 4 2 | 32 | | -0.197879 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.055419 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | 890 | -0.053825 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.055455 |
| 2 1 2 1 | 9 1 1 2 | 65 29 | 2109 | 0.048997 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.055455 |
| 3 1 3 1 | 9 1 1 2 | 80 29 | 3189 | 0.048997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043532
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1725 %
Double Excitation Contribution : 4.8275 %
||T1||/||T2|| : 4.4401
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.582035 |
| 2 2 | 2 1 | 58 | | 0.329616 |
| 3 3 | 1 1 | 72 | | -0.582035 |
| 3 3 | 2 1 | 73 | | -0.329616 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052903 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.044218 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.052903 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | -0.044218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195113
Printed all double excitations greater than 0.043943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0121 %
Double Excitation Contribution : 4.9879 %
||T1||/||T2|| : 4.3645
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.627011 |
| 2 2 | 2 1 | 58 | | 0.265899 |
| 3 3 | 1 1 | 72 | | 0.627011 |
| 3 3 | 2 1 | 73 | | 0.265899 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.052878 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | 2137 | 0.047013 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.052878 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | 3232 | 0.047013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.194948
Printed all double excitations greater than 0.044667
--------------------------
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 0.2458299737 6.6893738639
2 0.2827140666 7.6930410876
3 0.2879614824 7.8358305357
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.011927184097402
@@ 1 2 -106.975043091177014
@@ 1 3 -106.969795675350568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3636 %
Double Excitation Contribution (+/-): 0.4784 % / 1.1581 %
||T1||/||T2|| : 7.7530
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 | | 0.864734 |
| 1 1 | 2 2 | 30 | | -0.362812 |
| 1 1 | 4 2 | 32 | | -0.229192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 8 1 2 2 | 36 29 | (-) 659 | -0.026348 |
| 1 1 1 1 | 14 1 2 2 | 42 29 | (-) 890 | -0.026834 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.027755 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.027755 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198357
Printed all double excitations greater than 0.025585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5507 %
Double Excitation Contribution (+/-): 0.5136 % / 0.9357 %
||T1||/||T2|| : 8.2460
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.563806 |
| 2 2 | 2 1 | 58 | | 0.349195 |
| 3 3 | 1 1 | 72 | | 0.563806 |
| 3 3 | 2 1 | 73 | | 0.349195 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.004965 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006343 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005143 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005805 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009304 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005612 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.005294 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008985 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.010113 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005590 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006605 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.005173 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011710 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013190 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.008131 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.008999 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.008539 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.009865 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.005213 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.005967 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.004924 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.005872 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.011088 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.013212 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.006519 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.007747 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006371 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.007803 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.005301 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.004965 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.006343 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | -0.005143 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | -0.005805 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.009304 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | 0.005612 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.005294 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.008985 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.010113 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.005590 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.006605 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.005173 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.011710 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.013190 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.008131 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.008999 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.008539 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.009865 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.005213 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.005967 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | -0.004924 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.005872 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.011088 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.013212 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.006519 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.007747 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.006371 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.007803 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | -0.005301 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.006773 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.019600 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.007346 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013046 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006338 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.020995 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.009792 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008267 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.012086 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.006198 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.014968 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.013851 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.005413 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.017735 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.015544 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.007065 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.005722 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008652 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.009852 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.004878 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013432 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.015921 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.013851 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.005413 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.012082 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.012069 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.007720 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.006108 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.006136 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.006329 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007700 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.008985 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.017735 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.015544 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.012069 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.007720 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.009471 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.007065 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.005722 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.006108 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.008652 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.009852 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.006136 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.006329 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | 0.004878 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.013432 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.015921 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.007700 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.008985 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.006773 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.019600 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.007346 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.013046 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.006338 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.020995 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.009792 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.008267 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.012086 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | -0.006198 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006701 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007265 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007265 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.006701 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007265 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.198545
Printed all double excitations greater than 0.004816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4678 %
Double Excitation Contribution (+/-): 0.3562 % / 1.1760 %
||T1||/||T2|| : 8.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.581811 |
| 2 2 | 2 1 | 58 | | 0.342401 |
| 3 3 | 1 1 | 72 | | -0.581811 |
| 3 3 | 2 1 | 73 | | -0.342401 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.006753 |
| 2 1 2 1 | 1 8 1 1 | 57 8 | (-) 1604 | -0.005467 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (+) 1609 | -0.005844 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.009739 |
| 2 1 2 1 | 2 13 1 1 | 58 13 | (-) 1666 | 0.005667 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.008927 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.010561 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.005121 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.006632 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.005533 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.011684 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.013794 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.007530 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.009081 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.008609 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.010286 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.005972 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (+) 1636 | -0.005016 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.006114 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.011268 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.013711 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.006178 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.007671 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.006484 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008085 |
| 2 1 2 1 | 2 15 1 2 | 58 43 | (-) 1696 | -0.005252 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | 0.006753 |
| 3 1 3 1 | 1 8 1 1 | 72 8 | (-) 2564 | 0.005467 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (+) 2569 | 0.005844 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | -0.009739 |
| 3 1 3 1 | 2 13 1 1 | 73 13 | (-) 2641 | -0.005667 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | -0.008927 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | 0.010561 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | -0.005121 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | 0.006632 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | 0.005533 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | 0.011684 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | -0.013794 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | 0.007530 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | -0.009081 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | 0.008609 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | -0.010286 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | -0.005972 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (+) 2596 | 0.005016 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | -0.006114 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | 0.011268 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | -0.013711 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | 0.006178 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | -0.007671 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | -0.006484 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | 0.008085 |
| 3 1 3 1 | 2 15 1 2 | 73 43 | (-) 2671 | 0.005252 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.007312 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.020746 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.007736 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.013581 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.006614 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.021795 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.010047 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.008256 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.011966 |
| 2 2 2 2 | 9 3 1 1 | 65 59 | (-) 2139 | -0.005568 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.017736 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.005077 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.016286 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.014215 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.021141 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.005141 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.008488 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.008520 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.010843 |
| 3 2 3 2 | 8 1 1 1 | 79 57 | (-) 3138 | -0.005250 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.013640 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.016856 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | 0.005077 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | -0.016286 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (-) 2686 | -0.013755 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.006839 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.013738 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (-) 2833 | 0.006893 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.005455 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.007174 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.007243 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.009246 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | -0.014215 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.021141 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | -0.006839 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | 0.013738 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (-) 2760 | -0.010181 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | -0.005141 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | 0.008488 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (-) 2688 | 0.006893 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | 0.008520 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | -0.010843 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | 0.005455 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | -0.007174 |
| 3 2 3 2 | 1 8 1 1 | 72 64 | (-) 2620 | -0.005250 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | -0.013640 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | 0.016856 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | -0.007243 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | 0.009246 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | 0.007312 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | -0.020746 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | -0.007736 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | 0.013581 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | 0.006614 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | -0.021795 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | -0.010047 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | 0.008256 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | -0.011966 |
| 3 3 3 3 | 9 3 1 1 | 80 74 | (-) 3234 | 0.005568 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.006931 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007503 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007397 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | 0.006931 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | -0.007397 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | -0.007503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.004951
*******************************************************************************
--------------------------
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 0.2315785823 6.3015737772
2 0.3092244787 8.4144260958
3 0.3124978884 8.5035001052
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.026178575487748
@@ 2 2 -106.948532679112120
@@ 2 3 -106.945259269400552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0546 %
Double Excitation Contribution : 4.9454 %
||T1||/||T2|| : 4.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.867538 |
| 1 2 | 2 1 | 32 | | -0.349017 |
| 1 2 | 4 1 | 34 | | -0.209338 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.070501 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.064838 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.055612 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | 2660 | 0.049067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2686 %
Double Excitation Contribution : 4.7314 %
||T1||/||T2|| : 4.4872
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 | | 0.813317 |
| 2 1 | 2 2 | 17 | | 0.475804 |
| 2 1 | 3 2 | 18 | | -0.200158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.054022 |
| 2 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046892 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.052261 |
| 2 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046368 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.049143 |
| 1 1 2 1 | 22 21 1 1 | 52 21 | 1332 | -0.050386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.043504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2138 %
Double Excitation Contribution : 4.7862 %
||T1||/||T2|| : 4.4602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.292960 |
| 1 2 | 2 1 | 32 | | 0.751606 |
| 1 2 | 3 1 | 33 | | 0.449155 |
| 1 2 | 6 1 | 36 | | -0.206697 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.062607 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.059065 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.048022 |
| 1 1 2 1 | 28 15 1 2 | 58 43 | 2746 | 0.045157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043755
*******************************************************************************
--------------------------
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 0.2291689245 6.2360036524
2 0.3067751337 8.3477760302
3 0.3084544352 8.3934721484
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.028588233312419
@@ 2 2 -106.950982024028946
@@ 2 3 -106.949302722534711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3658 %
Double Excitation Contribution (+/-): 0.4150 % / 1.2192 %
||T1||/||T2|| : 7.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.867876 |
| 1 2 | 2 1 | 32 | | -0.373220 |
| 1 2 | 4 1 | 34 | | -0.232611 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.034520 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.032272 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.027968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.4192 % / 1.1552 %
||T1||/||T2|| : 7.9067
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 | | 0.792840 |
| 2 1 | 2 2 | 17 | | 0.484630 |
| 2 1 | 3 2 | 18 | | -0.212722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025549 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025571 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4276 %
Double Excitation Contribution (+/-): 0.3947 % / 1.1777 %
||T1||/||T2|| : 7.9119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.317907 |
| 1 2 | 2 1 | 32 | | 0.722291 |
| 1 2 | 3 1 | 33 | | 0.450057 |
| 1 2 | 6 1 | 36 | | -0.234865 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.028043 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | (-) 2731 | -0.027936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025079
*******************************************************************************
--------------------------
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 0.2315785823 6.3015737772
2 0.3092244787 8.4144260958
3 0.3124978884 8.5035001052
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.026178575487734
@@ 3 2 -106.948532679112105
@@ 3 3 -106.945259269400552
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0546 %
Double Excitation Contribution : 4.9454 %
||T1||/||T2|| : 4.3842
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.867538 |
| 1 3 | 2 1 | 38 | | -0.349017 |
| 1 3 | 4 1 | 40 | | -0.209338 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.055612 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | 3161 | 0.049067 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.070501 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.064838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194992
Printed all double excitations greater than 0.044476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4144 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2686 %
Double Excitation Contribution : 4.7314 %
||T1||/||T2|| : 4.4872
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 | | 0.813317 |
| 3 1 | 2 2 | 17 | | 0.475804 |
| 3 1 | 3 2 | 18 | | -0.200158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.052261 |
| 3 1 1 1 | 11 22 1 1 | 11 22 | 1355 | 0.046368 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.054022 |
| 3 1 1 1 | 11 22 2 1 | 26 22 | 1370 | 0.046892 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.049143 |
| 1 1 3 1 | 16 21 1 1 | 52 21 | 1332 | -0.050386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.195211
Printed all double excitations greater than 0.043504
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2138 %
Double Excitation Contribution : 4.7862 %
||T1||/||T2|| : 4.4602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.292960 |
| 1 3 | 2 1 | 38 | | 0.751606 |
| 1 3 | 3 1 | 39 | | 0.449155 |
| 1 3 | 6 1 | 42 | | -0.206697 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.048022 |
| 1 1 3 1 | 11 23 1 2 | 47 51 | 3247 | 0.045157 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.062607 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.059065 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.195155
Printed all double excitations greater than 0.043755
*******************************************************************************
--------------------------
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 0.2291689245 6.2360036524
2 0.3067751337 8.3477760302
3 0.3084544352 8.3934721484
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.028588233312405
@@ 3 2 -106.950982024028946
@@ 3 3 -106.949302722534711
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3658 %
Double Excitation Contribution (+/-): 0.4150 % / 1.2192 %
||T1||/||T2|| : 7.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.867876 |
| 1 3 | 2 1 | 38 | | -0.373220 |
| 1 3 | 4 1 | 40 | | -0.232611 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.027968 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.034520 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.032272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4256 %
Double Excitation Contribution (+/-): 0.4192 % / 1.1552 %
||T1||/||T2|| : 7.9067
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 | | 0.792840 |
| 3 1 | 2 2 | 17 | | 0.484630 |
| 3 1 | 3 2 | 18 | | -0.212722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.025571 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.025549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.198419
Printed all double excitations greater than 0.025095
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4276 %
Double Excitation Contribution (+/-): 0.3947 % / 1.1777 %
||T1||/||T2|| : 7.9119
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.317907 |
| 1 3 | 2 1 | 38 | | 0.722291 |
| 1 3 | 3 1 | 39 | | 0.450057 |
| 1 3 | 6 1 | 42 | | -0.234865 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.028043 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | (-) 3262 | -0.027936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.198421
Printed all double excitations greater than 0.025079
*******************************************************************************
--------------------------
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 0.2909169657 7.9162533261
2 0.2921824895 7.9506899815
3 0.3728286600 10.1451839122
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.966840192096356
@@ 4 2 -106.965574668258412
@@ 4 3 -106.884928497752568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9904 %
Double Excitation Contribution : 5.0096 %
||T1||/||T2|| : 4.3545
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 | | 0.581476 |
| 2 3 | 2 1 | 29 | | 0.329293 |
| 3 2 | 1 1 | 13 | | 0.581477 |
| 3 2 | 2 1 | 14 | | 0.329294 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.047509 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.047509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.194926
Printed all double excitations greater than 0.044764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2264 %
Double Excitation Contribution : 4.7736 %
||T1||/||T2|| : 4.4664
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 | | 0.583486 |
| 2 3 | 2 1 | 29 | | 0.328111 |
| 3 2 | 1 1 | 13 | | -0.583489 |
| 3 2 | 2 1 | 14 | | -0.328113 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.043726 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.046713 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.046712 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.043726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.195168
Printed all double excitations greater than 0.043697
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1534 %
Double Excitation Contribution : 4.8466 %
||T1||/||T2|| : 4.4309
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 | | -0.357757 |
| 2 3 | 2 1 | 29 | | 0.566854 |
| 3 2 | 1 1 | 13 | | -0.357566 |
| 3 2 | 2 1 | 14 | | 0.566549 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.045651 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.045676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.195093
Printed all double excitations greater than 0.044030
*******************************************************************************
--------------------------
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 0.2879621327 7.8358482317
2 0.2917681120 7.9394141955
3 0.3718854928 10.1195190254
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.969795025035950
@@ 4 2 -106.965989045782734
@@ 4 3 -106.885871665017120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4678 %
Double Excitation Contribution (+/-): 0.3562 % / 1.1760 %
||T1||/||T2|| : 8.0166
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.581844 |
| 2 3 | 2 1 | 29 | | 0.342331 |
| 3 2 | 1 1 | 13 | | 0.581840 |
| 3 2 | 2 1 | 14 | | 0.342331 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006932 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.006932 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007397 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007503 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007503 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007397 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.013800 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.006603 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.021880 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.007881 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.013173 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.005807 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.008558 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.012107 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | 0.005654 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | 0.005564 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008927 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.010560 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.005533 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.011685 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.013796 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | -0.008610 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | 0.010288 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.005017 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.006115 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.011269 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.013712 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | 0.006485 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | -0.008085 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.005079 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.010564 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014215 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.018717 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.005141 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.007189 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008520 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010626 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.005262 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.013640 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.016775 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.005119 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.006630 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.007529 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.009078 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.005970 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.006176 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.007667 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.005250 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006212 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.006835 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.010602 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.004990 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.005454 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.006868 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.007240 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.009096 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006754 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005468 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005845 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009741 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.006754 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.005467 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | -0.005845 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.009741 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009859 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.013031 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.023176 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.009038 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.005665 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.005126 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007539 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008927 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.010560 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.005533 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011685 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013796 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008610 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010288 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.005017 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006115 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.011269 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.013712 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.013031 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.023176 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009038 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.013800 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006603 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.021880 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.005119 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006630 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007529 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.009078 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.005970 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.005126 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007539 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013173 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.005807 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008558 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.012107 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.005654 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005564 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006485 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008085 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.007881 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005665 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.006176 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007667 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005250 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010564 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.018717 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007189 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010626 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005262 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016775 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009859 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005079 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006212 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010602 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.004990 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006868 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.009096 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014216 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.006835 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005141 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008521 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005454 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.013640 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.004951
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3947 %
Double Excitation Contribution (+/-): 0.3677 % / 1.2376 %
||T1||/||T2|| : 7.8289
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 | | 0.592244 |
| 2 3 | 2 1 | 29 | | 0.334081 |
| 3 2 | 1 1 | 13 | | -0.592252 |
| 3 2 | 2 1 | 14 | | -0.334085 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.007079 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | -0.007079 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007564 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007564 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007564 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007564 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.014137 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.006753 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.022342 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008166 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.013477 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.005967 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.008482 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.011889 |
| 4 1 1 1 | 3 3 1 2 | 3 31 | (-) 5359 | -0.006124 |
| 4 1 1 1 | 3 3 2 2 | 9 31 | (-) 5365 | -0.005114 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009057 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.010712 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.005627 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011835 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.013979 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008732 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.010436 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.006195 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.011445 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.013923 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (+) 5171 | -0.006563 |
| 3 1 2 1 | 13 26 1 1 | 25 26 | (-) 5171 | 0.008198 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.005412 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.010902 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014916 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.019178 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.005390 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.007341 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008886 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010770 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.005358 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.014113 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.016993 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | 0.006448 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | 0.007309 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | -0.008818 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | -0.005783 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | 0.005985 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.007430 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | 0.005097 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006317 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | -0.007004 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.010509 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | 0.005618 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | -0.006686 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | -0.007252 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.008758 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | -0.006880 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.005570 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (+) 6431 | -0.005939 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.009901 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.006880 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.005570 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (+) 5141 | 0.005939 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.009901 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011745 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014240 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024082 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.009441 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | -0.005512 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | -0.007209 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008595 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009057 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.010712 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | -0.005627 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.011835 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.013978 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | -0.008732 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | 0.010436 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.006195 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.011445 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.013923 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | 0.014240 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.024082 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | -0.009441 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.014137 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | 0.006753 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.022341 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.006448 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.007308 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.008818 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.005783 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.007209 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008595 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.013477 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.005967 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.008481 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.011889 |
| 4 2 1 2 | 6 6 1 1 | 6 62 | (-) 6664 | 0.006123 |
| 4 2 1 2 | 6 6 2 1 | 12 62 | (-) 6670 | 0.005113 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (+) 6461 | 0.006563 |
| 3 2 2 2 | 1 1 1 1 | 13 57 | (-) 6461 | -0.008198 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008166 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.005512 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.005984 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.007430 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.005097 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | 0.010902 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.019177 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | -0.007340 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010770 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | 0.005358 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.016993 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011745 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | 0.005412 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006317 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.010508 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.006686 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.008758 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014916 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.007004 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | -0.005390 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008886 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.005618 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.014113 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.007252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.198388
Printed all double excitations greater than 0.005068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3729 %
Double Excitation Contribution (+/-): 0.4096 % / 1.2176 %
||T1||/||T2|| : 7.7754
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 | | -0.377511 |
| 2 3 | 2 1 | 29 | | 0.564721 |
| 3 2 | 1 1 | 13 | | -0.377736 |
| 3 2 | 2 1 | 14 | | 0.565078 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 2 2 1 | 25 2 | (-) 89 | 0.006735 |
| 3 2 1 1 | 2 10 1 2 | 2 25 | (-) 1538 | -0.006731 |
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007199 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007281 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007276 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007194 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.008645 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.014982 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.022428 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.008826 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.013613 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.006347 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.021002 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.005492 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.005794 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.006436 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.006971 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.008071 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.005751 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.006774 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007781 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009346 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.013359 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.007856 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.011619 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.012574 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.005265 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.006423 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009698 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011673 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.008484 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.010402 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.011477 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.013888 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.008290 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.010003 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.005260 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.006369 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.010835 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.013289 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.006613 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.008224 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.009629 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009572 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.014237 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.018088 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.007155 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.008441 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.010636 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.012950 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.016053 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006441 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006445 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.006413 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.009383 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.015554 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.005649 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.006525 |
| 2 1 3 1 | 7 27 1 1 | 34 27 | (-) 5222 | -0.005422 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (+) 5227 | -0.005710 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.009520 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.011111 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.012080 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.005791 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.006432 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.006967 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.008066 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.005748 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.006770 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007776 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.009340 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.009378 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.015544 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.005645 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.008639 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.014973 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.008479 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.010395 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.011469 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.013879 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.008284 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.009996 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.005257 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006365 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.011105 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012070 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.022414 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.008820 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.013604 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.006343 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.020989 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.005489 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.006520 |
| 3 2 2 2 | 10 2 1 1 | 22 58 | (-) 6512 | -0.005419 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (+) 6517 | -0.005706 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.009514 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.010827 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.013280 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.006609 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.008219 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.007851 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.012566 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.006419 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.011665 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.006408 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013350 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.009623 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009566 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.018077 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.007150 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.010629 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.016043 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.011612 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.014227 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.005262 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.008435 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.009692 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.012941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.005102
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 : -107.2577571577682960
Iter. 1: Coupled cluster CC3 energy : -107.2672157430460942
Iter. 2: Coupled cluster CC3 energy : -107.2665569055254906
Iter. 3: Coupled cluster CC3 energy : -107.2666773540295253
Iter. 4: Coupled cluster CC3 energy : -107.2667588942720727
Iter. 5: Coupled cluster CC3 energy : -107.2667716903519448
Iter. 6: Coupled cluster CC3 energy : -107.2667633450580098
Iter. 7: Coupled cluster CC3 energy : -107.2667638525389577
Iter. 8: Coupled cluster CC3 energy : -107.2667647981903229
Iter. 9: Coupled cluster CC3 energy : -107.2667645518753545
Iter. 10: Coupled cluster CC3 energy : -107.2667646428267432
Iter. 11: Coupled cluster CC3 energy : -107.2667646583535515
Iter. 12: Coupled cluster CC3 energy : -107.2667646301246549
Iter. 13: Coupled cluster CC3 energy : -107.2667646314778125
CC3 energy converged to within 0.10D-07 is -107.266764631478
Final 2-norm of the CC vector function: 1.41006893D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2577571578
Total CC3 energy: -107.2667646315
+--------------------------------------------+
! 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= 0.306749
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2443235667 6.6483824437
2 0.2895311494 7.8785433478
3 0.3014629398 8.2032238809
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.022441064825784
@@ 1 2 -106.977233482052213
@@ 1 3 -106.965301691644314
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4637 %
Double Excitation Contribution : 9.5363 %
||T1||/||T2|| : 3.0800
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 | | 0.847210 |
| 1 1 | 2 2 | 30 | | -0.334956 |
| 1 1 | 4 2 | 32 | | -0.190930 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.071009 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.077582 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.066499 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.096550 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.066499 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.096550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.190225
Printed all double excitations greater than 0.061762
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4943 %
Double Excitation Contribution : 8.5057 %
||T1||/||T2|| : 3.2797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.569157 |
| 2 2 | 2 1 | 58 | | 0.326095 |
| 3 3 | 1 1 | 72 | | -0.569157 |
| 3 3 | 2 1 | 73 | | -0.326095 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065654 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076886 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065654 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9386
Printed all single excitations greater than 0.191305
Printed all double excitations greater than 0.058329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7807 %
Double Excitation Contribution : 10.2193 %
||T1||/||T2|| : 2.9640
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.602119 |
| 2 2 | 2 1 | 58 | | 0.275575 |
| 3 3 | 1 1 | 72 | | 0.602119 |
| 3 3 | 2 1 | 73 | | 0.275575 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.067317 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078943 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.076467 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.069626 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.069626 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.067317 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.078943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.189505
Printed all double excitations greater than 0.063935
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= 0.301463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244344 6.648926
2 0.289539 7.878749
3 0.301486 8.203864
Converged root to diff. -0.000024 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.965278160156331
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4888 %
Double Excitation Contribution : 9.5112 %
||T1||/||T2|| : 3.0845
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 | | 0.847337 |
| 1 1 | 2 2 | 30 | | -0.334987 |
| 1 1 | 4 2 | 32 | | -0.190960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.070879 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.077504 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.066337 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.096371 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.066337 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.096371 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.190251
Printed all double excitations greater than 0.061681
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5098 %
Double Excitation Contribution : 8.4902 %
||T1||/||T2|| : 3.2830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.569224 |
| 2 2 | 2 1 | 58 | | 0.326101 |
| 3 3 | 1 1 | 72 | | -0.569224 |
| 3 3 | 2 1 | 73 | | -0.326101 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065546 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076800 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065546 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.191322
Printed all double excitations greater than 0.058276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8080 %
Double Excitation Contribution : 10.1920 %
||T1||/||T2|| : 2.9684
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.602208 |
| 2 2 | 2 1 | 58 | | 0.275614 |
| 3 3 | 1 1 | 72 | | 0.602208 |
| 3 3 | 2 1 | 73 | | 0.275614 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.067187 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.078836 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | 2613 | -0.076256 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | 2758 | 0.069502 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | 2615 | 0.069502 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | -0.067187 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | 0.078836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.189534
Printed all double excitations greater than 0.063850
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= 0.289539
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244389 6.650173
2 0.289555 7.879185
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.977209885025033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5442 %
Double Excitation Contribution : 9.4558 %
||T1||/||T2|| : 3.0944
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 | | 0.847609 |
| 1 1 | 2 2 | 30 | | -0.335085 |
| 1 1 | 4 2 | 32 | | -0.191009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.070589 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.077334 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.065972 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.095975 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.065972 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.095975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9515
Printed all single excitations greater than 0.190309
Printed all double excitations greater than 0.061500
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5448 %
Double Excitation Contribution : 8.4552 %
||T1||/||T2|| : 3.2904
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.569360 |
| 2 2 | 2 1 | 58 | | 0.326131 |
| 3 3 | 1 1 | 72 | | -0.569360 |
| 3 3 | 2 1 | 73 | | -0.326131 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 2 1 1 1 | 58 57 | 1710 | -0.065307 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | 1768 | 0.076605 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | 2700 | 0.065307 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | 2773 | -0.076605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.191358
Printed all double excitations greater than 0.058156
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244570 6.655102
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244570
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244571 6.655103
Converged root to diff. -0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -107.022194094869946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7422 %
Double Excitation Contribution : 9.2578 %
||T1||/||T2|| : 3.1308
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 | | 0.848399 |
| 1 1 | 2 2 | 30 | | -0.335771 |
| 1 1 | 4 2 | 32 | | -0.191445 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 1 2 2 | 32 29 | 525 | 0.069549 |
| 1 1 1 1 | 8 1 2 2 | 36 29 | 659 | -0.076715 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | 1682 | -0.064631 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | 1740 | 0.094525 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | 2657 | -0.064631 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | 2730 | 0.094525 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.190517
Printed all double excitations greater than 0.060853
--------------------------
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= 0.287961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2422047896 6.5907275866
2 0.2831223160 7.7041501188
3 0.2874993048 7.8232540428
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -107.024559841901649
@@ 1 2 -106.983642315489661
@@ 1 3 -106.979265326685066
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3243 %
Double Excitation Contribution (+/-): 1.3213 % / 2.3544 %
||T1||/||T2|| : 5.1191
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 | | 0.861726 |
| 1 1 | 2 2 | 30 | | -0.352334 |
| 1 1 | 4 2 | 32 | | -0.221022 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044235 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048709 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044235 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2298 %
Double Excitation Contribution (+/-): 1.2011 % / 1.5691 %
||T1||/||T2|| : 5.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.563583 |
| 2 2 | 2 1 | 58 | | 0.347515 |
| 3 3 | 1 1 | 72 | | 0.563583 |
| 3 3 | 2 1 | 73 | | 0.347515 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007869 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010092 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.010644 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007847 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.016916 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017759 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.009835 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.010806 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007489 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008058 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018093 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019388 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.011886 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.012582 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.011729 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013019 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.006928 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007640 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007445 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012568 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.014753 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007272 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008488 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007236 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008774 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007869 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010092 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.010644 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007847 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.016916 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017759 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.009835 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.010806 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007489 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008058 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018093 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019388 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.011886 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.012582 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.011729 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013019 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.006928 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007640 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007445 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012568 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.014753 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007272 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008488 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007236 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008774 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.011430 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029681 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011129 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016047 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007505 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023333 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.014526 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010094 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013310 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032314 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.028182 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.010354 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.030945 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026089 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012775 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009613 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011611 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012802 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015339 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018114 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.028182 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.010354 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022734 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.019838 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012627 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010051 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007984 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008144 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008519 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010100 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.030945 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026089 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.019838 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012627 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012721 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012775 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009613 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010051 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011611 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012802 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007984 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008144 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015339 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018114 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008519 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010100 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.011430 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029681 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011129 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016047 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007505 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023333 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014526 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010094 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.013310 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007119 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007789 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007789 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007119 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007789 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.006658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0731 %
Double Excitation Contribution (+/-): 0.7229 % / 2.2040 %
||T1||/||T2|| : 5.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.578178 |
| 2 2 | 2 1 | 58 | | 0.340859 |
| 3 3 | 1 1 | 72 | | -0.578178 |
| 3 3 | 2 1 | 73 | | -0.340859 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.035080 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.034419 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.034419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
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= 0.287499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242199 6.590578
2 0.283118 7.704030
3 0.287495 7.823133
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.979269756748252
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5906 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3243 %
Double Excitation Contribution (+/-): 1.3213 % / 2.3544 %
||T1||/||T2|| : 5.1191
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 | | 0.861727 |
| 1 1 | 2 2 | 30 | | -0.352334 |
| 1 1 | 4 2 | 32 | | -0.221022 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044235 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048709 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044235 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196290
Printed all double excitations greater than 0.038344
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7040 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2298 %
Double Excitation Contribution (+/-): 1.2011 % / 1.5691 %
||T1||/||T2|| : 5.9244
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.563583 |
| 2 2 | 2 1 | 58 | | 0.347515 |
| 3 3 | 1 1 | 72 | | 0.563583 |
| 3 3 | 2 1 | 73 | | 0.347515 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007869 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010092 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.010644 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007846 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.016916 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017759 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.009835 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.010805 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007489 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008058 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018093 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019388 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.011886 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.012582 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.011729 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013019 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.006928 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007640 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007445 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012568 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.014753 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007272 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008488 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007236 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008774 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007869 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010092 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.010644 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007846 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.016916 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017759 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.009835 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.010805 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007489 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008058 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018093 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019388 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.011886 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.012582 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.011729 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013019 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.006928 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007640 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007445 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012568 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.014753 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007272 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008488 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007236 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008774 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.011430 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029681 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011129 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016047 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007505 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023333 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.014526 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010094 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013310 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032314 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.028182 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.010354 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.030945 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026089 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012775 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009613 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011611 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012802 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015339 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018114 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.028182 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.010354 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022734 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.019838 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012627 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010051 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007984 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008144 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008519 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010100 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.030945 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026089 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.019838 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012627 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012721 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012775 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009613 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010051 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011611 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012802 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007984 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008144 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015339 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018114 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008519 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010100 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.011430 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029681 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011129 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016047 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007505 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023333 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014526 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010094 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.013310 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007119 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007789 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007789 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007119 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007789 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197210
Printed all double excitations greater than 0.006658
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0731 %
Double Excitation Contribution (+/-): 0.7229 % / 2.2040 %
||T1||/||T2|| : 5.7590
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.578178 |
| 2 2 | 2 1 | 58 | | 0.340859 |
| 3 3 | 1 1 | 72 | | -0.578178 |
| 3 3 | 2 1 | 73 | | -0.340859 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 72 57 | (-) 2613 | -0.035080 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.034419 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | 0.034419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
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= 0.283118
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242230 6.591405
2 0.283127 7.704284
Converged root to diff. -0.000009 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.983637404827263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3342 %
Double Excitation Contribution (+/-): 1.3172 % / 2.3486 %
||T1||/||T2|| : 5.1263
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 | | 0.861783 |
| 1 1 | 2 2 | 30 | | -0.352326 |
| 1 1 | 4 2 | 32 | | -0.221034 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.044158 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.048629 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.044158 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.048629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9614
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038292
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2351 %
Double Excitation Contribution (+/-): 1.1984 % / 1.5666 %
||T1||/||T2|| : 5.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 57 | | 0.563611 |
| 2 2 | 2 1 | 58 | | 0.347513 |
| 3 3 | 1 1 | 72 | | 0.563611 |
| 3 3 | 2 1 | 73 | | 0.347513 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 6 1 1 | 57 6 | (+) 1602 | 0.006652 |
| 2 1 2 1 | 1 6 1 1 | 57 6 | (-) 1602 | -0.007864 |
| 2 1 2 1 | 1 13 1 1 | 57 13 | (-) 1609 | 0.010090 |
| 2 1 2 1 | 1 1 1 2 | 57 29 | (-) 1625 | 0.010624 |
| 2 1 2 1 | 2 1 1 2 | 58 29 | (-) 1682 | 0.007835 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (+) 1628 | 0.016887 |
| 2 1 2 1 | 1 4 1 2 | 57 32 | (-) 1628 | -0.017730 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (+) 1685 | 0.009821 |
| 2 1 2 1 | 2 4 1 2 | 58 32 | (-) 1685 | -0.010792 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (+) 1630 | 0.007479 |
| 2 1 2 1 | 1 6 1 2 | 57 34 | (-) 1630 | -0.008046 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (+) 1632 | -0.018074 |
| 2 1 2 1 | 1 8 1 2 | 57 36 | (-) 1632 | 0.019369 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (+) 1689 | -0.011875 |
| 2 1 2 1 | 2 8 1 2 | 58 36 | (-) 1689 | 0.012572 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (+) 1634 | -0.011720 |
| 2 1 2 1 | 1 10 1 2 | 57 38 | (-) 1634 | 0.013010 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (+) 1691 | -0.006924 |
| 2 1 2 1 | 2 10 1 2 | 58 38 | (-) 1691 | 0.007636 |
| 2 1 2 1 | 1 12 1 2 | 57 40 | (-) 1636 | 0.007440 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (+) 1638 | -0.012565 |
| 2 1 2 1 | 1 14 1 2 | 57 42 | (-) 1638 | 0.014749 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (+) 1695 | -0.007270 |
| 2 1 2 1 | 2 14 1 2 | 58 42 | (-) 1695 | 0.008486 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (+) 1639 | 0.007234 |
| 2 1 2 1 | 1 15 1 2 | 57 43 | (-) 1639 | -0.008772 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (+) 2562 | 0.006652 |
| 3 1 3 1 | 1 6 1 1 | 72 6 | (-) 2562 | -0.007864 |
| 3 1 3 1 | 1 13 1 1 | 72 13 | (-) 2569 | 0.010090 |
| 3 1 3 1 | 1 1 1 2 | 72 29 | (-) 2585 | 0.010624 |
| 3 1 3 1 | 2 1 1 2 | 73 29 | (-) 2657 | 0.007835 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (+) 2588 | 0.016887 |
| 3 1 3 1 | 1 4 1 2 | 72 32 | (-) 2588 | -0.017730 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (+) 2660 | 0.009821 |
| 3 1 3 1 | 2 4 1 2 | 73 32 | (-) 2660 | -0.010792 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (+) 2590 | 0.007479 |
| 3 1 3 1 | 1 6 1 2 | 72 34 | (-) 2590 | -0.008046 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (+) 2592 | -0.018074 |
| 3 1 3 1 | 1 8 1 2 | 72 36 | (-) 2592 | 0.019369 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (+) 2664 | -0.011875 |
| 3 1 3 1 | 2 8 1 2 | 73 36 | (-) 2664 | 0.012572 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (+) 2594 | -0.011720 |
| 3 1 3 1 | 1 10 1 2 | 72 38 | (-) 2594 | 0.013010 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (+) 2666 | -0.006924 |
| 3 1 3 1 | 2 10 1 2 | 73 38 | (-) 2666 | 0.007636 |
| 3 1 3 1 | 1 12 1 2 | 72 40 | (-) 2596 | 0.007440 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (+) 2598 | -0.012565 |
| 3 1 3 1 | 1 14 1 2 | 72 42 | (-) 2598 | 0.014749 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (+) 2670 | -0.007270 |
| 3 1 3 1 | 2 14 1 2 | 73 42 | (-) 2670 | 0.008486 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (+) 2599 | 0.007234 |
| 3 1 3 1 | 1 15 1 2 | 72 43 | (-) 2599 | -0.008772 |
| 2 2 2 2 | 2 1 1 1 | 58 57 | (-) 1710 | -0.011409 |
| 2 2 2 2 | 3 1 1 1 | 59 57 | (-) 1768 | 0.029644 |
| 2 2 2 2 | 4 1 1 1 | 60 57 | (-) 1827 | 0.011119 |
| 2 2 2 2 | 7 1 1 1 | 63 57 | (-) 2010 | -0.016040 |
| 2 2 2 2 | 8 1 1 1 | 64 57 | (-) 2073 | -0.007502 |
| 2 2 2 2 | 9 1 1 1 | 65 57 | (-) 2137 | 0.023328 |
| 2 2 2 2 | 3 2 1 1 | 59 58 | (-) 1769 | 0.014509 |
| 2 2 2 2 | 7 2 1 1 | 63 58 | (-) 2011 | -0.010089 |
| 2 2 2 2 | 9 2 1 1 | 65 58 | (-) 2138 | 0.013307 |
| 3 2 3 2 | 1 1 1 1 | 72 57 | (+) 2613 | -0.032247 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (+) 2685 | -0.028132 |
| 3 2 3 2 | 2 1 1 1 | 73 57 | (-) 2685 | -0.010335 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (+) 2758 | 0.030903 |
| 3 2 3 2 | 3 1 1 1 | 74 57 | (-) 2758 | 0.026050 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (+) 2832 | 0.012758 |
| 3 2 3 2 | 4 1 1 1 | 75 57 | (-) 2832 | 0.009602 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (+) 3060 | -0.011604 |
| 3 2 3 2 | 7 1 1 1 | 78 57 | (-) 3060 | -0.012795 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (+) 3217 | 0.015335 |
| 3 2 3 2 | 9 1 1 1 | 80 57 | (-) 3217 | 0.018109 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (+) 2614 | -0.028132 |
| 3 2 3 2 | 1 2 1 1 | 72 58 | (-) 2614 | 0.010335 |
| 3 2 3 2 | 2 2 1 1 | 73 58 | (+) 2686 | -0.022699 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (+) 2759 | 0.019818 |
| 3 2 3 2 | 3 2 1 1 | 74 58 | (-) 2759 | 0.012610 |
| 3 2 3 2 | 4 2 1 1 | 75 58 | (+) 2833 | 0.010040 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (+) 3061 | -0.007981 |
| 3 2 3 2 | 7 2 1 1 | 78 58 | (-) 3061 | -0.008139 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (+) 3218 | 0.008517 |
| 3 2 3 2 | 9 2 1 1 | 80 58 | (-) 3218 | 0.010097 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (+) 2615 | 0.030903 |
| 3 2 3 2 | 1 3 1 1 | 72 59 | (-) 2615 | -0.026050 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (+) 2687 | 0.019818 |
| 3 2 3 2 | 2 3 1 1 | 73 59 | (-) 2687 | -0.012610 |
| 3 2 3 2 | 3 3 1 1 | 74 59 | (+) 2760 | -0.012716 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (+) 2616 | 0.012758 |
| 3 2 3 2 | 1 4 1 1 | 72 60 | (-) 2616 | -0.009602 |
| 3 2 3 2 | 2 4 1 1 | 73 60 | (+) 2688 | 0.010040 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (+) 2619 | -0.011604 |
| 3 2 3 2 | 1 7 1 1 | 72 63 | (-) 2619 | 0.012795 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (+) 2691 | -0.007981 |
| 3 2 3 2 | 2 7 1 1 | 73 63 | (-) 2691 | 0.008139 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (+) 2621 | 0.015335 |
| 3 2 3 2 | 1 9 1 1 | 72 65 | (-) 2621 | -0.018109 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (+) 2693 | 0.008517 |
| 3 2 3 2 | 2 9 1 1 | 73 65 | (-) 2693 | -0.010097 |
| 3 3 3 3 | 2 1 1 1 | 73 72 | (-) 2700 | -0.011409 |
| 3 3 3 3 | 3 1 1 1 | 74 72 | (-) 2773 | 0.029644 |
| 3 3 3 3 | 4 1 1 1 | 75 72 | (-) 2847 | 0.011119 |
| 3 3 3 3 | 7 1 1 1 | 78 72 | (-) 3075 | -0.016040 |
| 3 3 3 3 | 8 1 1 1 | 79 72 | (-) 3153 | -0.007502 |
| 3 3 3 3 | 9 1 1 1 | 80 72 | (-) 3232 | 0.023328 |
| 3 3 3 3 | 3 2 1 1 | 74 73 | (-) 2774 | 0.014509 |
| 3 3 3 3 | 7 2 1 1 | 78 73 | (-) 3076 | -0.010089 |
| 3 3 3 3 | 9 2 1 1 | 80 73 | (-) 3233 | 0.013307 |
| 2 2 1 1 | 10 1 2 1 | 25 1 | (-) 4042 | -0.007118 |
| 1 2 2 1 | 17 1 1 1 | 47 1 | (-) 4823 | -0.007788 |
| 4 2 3 1 | 4 1 1 1 | 62 1 | (-) 5633 | 0.007788 |
| 3 3 1 1 | 10 1 2 1 | 25 1 | (-) 6122 | -0.007118 |
| 4 3 2 1 | 4 1 1 1 | 34 1 | (-) 6383 | 0.007788 |
| 1 3 3 1 | 17 1 1 1 | 53 1 | (-) 7200 | 0.007788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197216
Printed all double excitations greater than 0.006651
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242350 6.594671
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.242350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.242351 6.594708
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 -107.024413560843982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4179 %
Double Excitation Contribution (+/-): 1.2782 % / 2.3039 %
||T1||/||T2|| : 5.1881
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 | | 0.862033 |
| 1 1 | 2 2 | 30 | | -0.352621 |
| 1 1 | 4 2 | 32 | | -0.221390 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 3 1 1 2 | 59 29 | (+) 1740 | 0.043443 |
| 2 1 2 1 | 3 1 1 2 | 59 29 | (-) 1740 | 0.047958 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (+) 2730 | 0.043443 |
| 3 1 3 1 | 3 1 1 2 | 74 29 | (-) 2730 | 0.047958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9617
Printed all single excitations greater than 0.196385
Printed all double excitations greater than 0.037853
*******************************************************************************
--------------------------
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= 0.312498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2283309869 6.2132022115
2 0.3065128406 8.3406386702
3 0.3113582454 8.4724888430
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.038433644582369
@@ 2 2 -106.960251790900088
@@ 2 3 -106.955406386060247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4563 %
Double Excitation Contribution : 9.5437 %
||T1||/||T2|| : 3.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.846175 |
| 1 2 | 2 1 | 32 | | -0.337600 |
| 1 2 | 4 1 | 34 | | -0.204428 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072290 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107192 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070190 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066161 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094847 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.064501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1339 %
Double Excitation Contribution : 8.8661 %
||T1||/||T2|| : 3.2061
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 | | 0.796326 |
| 2 1 | 2 2 | 17 | | 0.470593 |
| 2 1 | 3 2 | 18 | | -0.192358 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.060012 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089129 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087752 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.067394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2276 %
Double Excitation Contribution : 8.7724 %
||T1||/||T2|| : 3.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.280013 |
| 1 2 | 2 1 | 32 | | 0.739931 |
| 1 2 | 3 1 | 33 | | 0.441763 |
| 1 2 | 6 1 | 36 | | -0.201505 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092299 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064471 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059236
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= 0.311358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228336 6.213351
2 0.306518 8.340785
3 0.311359 8.472497
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.955406081144915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4612 %
Double Excitation Contribution : 9.5388 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.846190 |
| 1 2 | 2 1 | 32 | | -0.337626 |
| 1 2 | 4 1 | 34 | | -0.204427 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072259 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107156 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070190 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.066134 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094812 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.064482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1383 %
Double Excitation Contribution : 8.8617 %
||T1||/||T2|| : 3.2069
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 | | 0.796367 |
| 2 1 | 2 2 | 17 | | 0.470567 |
| 2 1 | 3 2 | 18 | | -0.192353 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.059987 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.089100 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087722 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.067379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2316 %
Double Excitation Contribution : 8.7684 %
||T1||/||T2|| : 3.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.280033 |
| 1 2 | 2 1 | 32 | | 0.739952 |
| 1 2 | 3 1 | 33 | | 0.441757 |
| 1 2 | 6 1 | 36 | | -0.201503 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | 2725 | 0.092272 |
| 1 1 2 1 | 13 15 1 2 | 43 43 | 2731 | 0.064466 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | 2740 | 0.078847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059223
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= 0.306518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228348 6.213675
2 0.306526 8.341010
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.960238162846892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4815 %
Double Excitation Contribution : 9.5185 %
||T1||/||T2|| : 3.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.846284 |
| 1 2 | 2 1 | 32 | | -0.337668 |
| 1 2 | 4 1 | 34 | | -0.204439 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.072140 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.107020 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070191 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.065989 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.094656 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.064414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190243
Printed all double excitations greater than 0.061704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1555 %
Double Excitation Contribution : 8.8445 %
||T1||/||T2|| : 3.2104
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 | | 0.796489 |
| 2 1 | 2 2 | 17 | | 0.470541 |
| 2 1 | 3 2 | 18 | | -0.192357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | -0.059874 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.088975 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.087594 |
| 1 1 2 1 | 16 21 1 1 | 46 21 | 1326 | -0.067330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228561 6.219456
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228561 6.219454
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.038203888567153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7879 %
Double Excitation Contribution : 9.2121 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.847676 |
| 1 2 | 2 1 | 32 | | -0.338399 |
| 1 2 | 4 1 | 34 | | -0.204872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | -0.070334 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | 2639 | 0.104997 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | 2645 | 0.070129 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | 2653 | -0.063817 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | 2654 | 0.092325 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | 2616 | -0.063384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
*******************************************************************************
--------------------------
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= 0.308454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268658160 6.1733328829
2 0.3048588352 8.2956308947
3 0.3079185351 8.3788895644
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -107.039898815491753
@@ 2 2 -106.961905796268937
@@ 2 3 -106.958846096362180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5478 %
Double Excitation Contribution (+/-): 1.0094 % / 2.4428 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.863396 |
| 1 2 | 2 1 | 32 | | -0.362422 |
| 1 2 | 4 1 | 34 | | -0.225906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053758 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043860 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7696 %
Double Excitation Contribution (+/-): 0.9944 % / 2.2360 %
||T1||/||T2|| : 5.4732
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 | | 0.805193 |
| 2 1 | 2 2 | 17 | | 0.490861 |
| 2 1 | 3 2 | 18 | | -0.208910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036550 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044108 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040258 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8679 %
Double Excitation Contribution (+/-): 0.9100 % / 2.2220 %
||T1||/||T2|| : 5.5613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.308991 |
| 1 2 | 2 1 | 32 | | 0.733336 |
| 1 2 | 3 1 | 33 | | 0.452220 |
| 1 2 | 4 1 | 34 | | 0.208954 |
| 1 2 | 6 1 | 36 | | -0.232985 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043087 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
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= 0.307919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226860 6.173168
2 0.304853 8.295478
3 0.307913 8.378737
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.958851698502329
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5478 %
Double Excitation Contribution (+/-): 1.0094 % / 2.4428 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.863397 |
| 1 2 | 2 1 | 32 | | -0.362420 |
| 1 2 | 4 1 | 34 | | -0.225906 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053758 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043860 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7696 %
Double Excitation Contribution (+/-): 0.9944 % / 2.2360 %
||T1||/||T2|| : 5.4732
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 | | 0.805194 |
| 2 1 | 2 2 | 17 | | 0.490861 |
| 2 1 | 3 2 | 18 | | -0.208910 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036550 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044108 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040258 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8679 %
Double Excitation Contribution (+/-): 0.9100 % / 2.2220 %
||T1||/||T2|| : 5.5613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.308987 |
| 1 2 | 2 1 | 32 | | 0.733338 |
| 1 2 | 3 1 | 33 | | 0.452219 |
| 1 2 | 4 1 | 34 | | 0.208955 |
| 1 2 | 6 1 | 36 | | -0.232985 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | -0.043087 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | -0.039241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
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= 0.304853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226882 6.173782
2 0.304868 8.295887
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.961896379025404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5541 %
Double Excitation Contribution (+/-): 1.0073 % / 2.4385 %
||T1||/||T2|| : 5.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.863429 |
| 1 2 | 2 1 | 32 | | -0.362431 |
| 1 2 | 4 1 | 34 | | -0.225896 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.053706 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.043805 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.048265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7749 %
Double Excitation Contribution (+/-): 0.9925 % / 2.2325 %
||T1||/||T2|| : 5.4779
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 | | 0.805230 |
| 2 1 | 2 2 | 17 | | 0.490869 |
| 2 1 | 3 2 | 18 | | -0.208897 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 22 1 1 | 5 22 | (+) 1349 | 0.036505 |
| 2 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044061 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.040210 |
| 2 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035917
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227037 6.177991
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227039 6.178035
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -107.039726001138121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6848 %
Double Excitation Contribution (+/-): 0.9614 % / 2.3537 %
||T1||/||T2|| : 5.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 31 | | 0.863784 |
| 1 2 | 2 1 | 32 | | -0.363051 |
| 1 2 | 4 1 | 34 | | -0.226416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.052609 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.042501 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.047043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036415
*******************************************************************************
--------------------------
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= 0.312498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2283309869 6.2132022115
2 0.3065128406 8.3406386702
3 0.3113582454 8.4724888430
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.038433644582369
@@ 3 2 -106.960251790900088
@@ 3 3 -106.955406386060247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4563 %
Double Excitation Contribution : 9.5437 %
||T1||/||T2|| : 3.0786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.846175 |
| 1 3 | 2 1 | 38 | | -0.337600 |
| 1 3 | 4 1 | 40 | | -0.204428 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066161 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094847 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072290 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107192 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.064501 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190217
Printed all double excitations greater than 0.061786
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3406 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1339 %
Double Excitation Contribution : 8.8661 %
||T1||/||T2|| : 3.2061
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 | | 0.796326 |
| 3 1 | 2 2 | 17 | | 0.470593 |
| 3 1 | 3 2 | 18 | | -0.192358 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087752 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.060012 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089129 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.067394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190928
Printed all double excitations greater than 0.059552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2276 %
Double Excitation Contribution : 8.7724 %
||T1||/||T2|| : 3.2248
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.280013 |
| 1 3 | 2 1 | 38 | | 0.739931 |
| 1 3 | 3 1 | 39 | | 0.441763 |
| 1 3 | 6 1 | 42 | | -0.201505 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078871 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092299 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064471 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191026
Printed all double excitations greater than 0.059236
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= 0.311358
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228336 6.213351
2 0.306518 8.340785
3 0.311359 8.472497
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.955406081144915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4612 %
Double Excitation Contribution : 9.5388 %
||T1||/||T2|| : 3.0795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.846190 |
| 1 3 | 2 1 | 38 | | -0.337626 |
| 1 3 | 4 1 | 40 | | -0.204427 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.066134 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094812 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072259 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107156 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.064482 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.190222
Printed all double excitations greater than 0.061770
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1383 %
Double Excitation Contribution : 8.8617 %
||T1||/||T2|| : 3.2069
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 | | 0.796367 |
| 3 1 | 2 2 | 17 | | 0.470567 |
| 3 1 | 3 2 | 18 | | -0.192353 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087722 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.059987 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.089100 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.067379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190933
Printed all double excitations greater than 0.059537
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2316 %
Double Excitation Contribution : 8.7684 %
||T1||/||T2|| : 3.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.280033 |
| 1 3 | 2 1 | 38 | | 0.739952 |
| 1 3 | 3 1 | 39 | | 0.441757 |
| 1 3 | 6 1 | 42 | | -0.201503 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | 3241 | 0.078847 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | 3256 | 0.092272 |
| 1 1 3 1 | 26 23 1 2 | 62 51 | 3262 | 0.064466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9384
Printed all single excitations greater than 0.191030
Printed all double excitations greater than 0.059223
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= 0.306518
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228348 6.213675
2 0.306526 8.341010
Converged root to diff. -0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.960238162846892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.4815 %
Double Excitation Contribution : 9.5185 %
||T1||/||T2|| : 3.0832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.846284 |
| 1 3 | 2 1 | 38 | | -0.337668 |
| 1 3 | 4 1 | 40 | | -0.204439 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.065989 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.094656 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.072140 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.107020 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.064414 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.190243
Printed all double excitations greater than 0.061704
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1555 %
Double Excitation Contribution : 8.8445 %
||T1||/||T2|| : 3.2104
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 | | 0.796489 |
| 3 1 | 2 2 | 17 | | 0.470541 |
| 3 1 | 3 2 | 18 | | -0.192357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | 1349 | 0.087594 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | -0.059874 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | 1364 | 0.088975 |
| 1 1 3 1 | 10 21 1 1 | 46 21 | 1326 | -0.067330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9573
Printed all single excitations greater than 0.190951
Printed all double excitations greater than 0.059480
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228348
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228561 6.219456
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228561
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228561 6.219454
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.038203888567153
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7879 %
Double Excitation Contribution : 9.2121 %
||T1||/||T2|| : 3.1393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.847676 |
| 1 3 | 2 1 | 38 | | -0.338399 |
| 1 3 | 4 1 | 40 | | -0.204872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 22 2 2 | 18 50 | 3154 | -0.063817 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | 3155 | 0.092325 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | -0.070334 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | 3170 | 0.104997 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | 3132 | -0.063384 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | 3176 | 0.070129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.190565
Printed all double excitations greater than 0.060703
*******************************************************************************
--------------------------
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= 0.308454
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2268658160 6.1733328829
2 0.3048588352 8.2956308947
3 0.3079185351 8.3788895644
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -107.039898815491767
@@ 3 2 -106.961905796268937
@@ 3 3 -106.958846096362180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5478 %
Double Excitation Contribution (+/-): 1.0094 % / 2.4428 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.863396 |
| 1 3 | 2 1 | 38 | | -0.362422 |
| 1 3 | 4 1 | 40 | | -0.225906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048321 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053758 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7696 %
Double Excitation Contribution (+/-): 0.9944 % / 2.2360 %
||T1||/||T2|| : 5.4732
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 | | 0.805193 |
| 3 1 | 2 2 | 17 | | 0.490861 |
| 3 1 | 3 2 | 18 | | -0.208910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044251 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036550 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044108 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3789 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8679 %
Double Excitation Contribution (+/-): 0.9100 % / 2.2220 %
||T1||/||T2|| : 5.5613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.308991 |
| 1 3 | 2 1 | 38 | | 0.733336 |
| 1 3 | 3 1 | 39 | | 0.452220 |
| 1 3 | 4 1 | 40 | | 0.208954 |
| 1 3 | 6 1 | 42 | | -0.232985 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039241 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
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= 0.307919
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226860 6.173168
2 0.304853 8.295478
3 0.307913 8.378737
Converged root to diff. 0.000006 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.958851698502343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5478 %
Double Excitation Contribution (+/-): 1.0094 % / 2.4428 %
||T1||/||T2|| : 5.2884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.863397 |
| 1 3 | 2 1 | 38 | | -0.362420 |
| 1 3 | 4 1 | 40 | | -0.225906 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048321 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053758 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196517
Printed all double excitations greater than 0.037160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7696 %
Double Excitation Contribution (+/-): 0.9944 % / 2.2360 %
||T1||/||T2|| : 5.4732
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 | | 0.805194 |
| 3 1 | 2 2 | 17 | | 0.490861 |
| 3 1 | 3 2 | 18 | | -0.208910 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044251 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036550 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044108 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196743
Printed all double excitations greater than 0.035947
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.3787 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8679 %
Double Excitation Contribution (+/-): 0.9100 % / 2.2220 %
||T1||/||T2|| : 5.5613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.308987 |
| 1 3 | 2 1 | 38 | | 0.733338 |
| 1 3 | 3 1 | 39 | | 0.452219 |
| 1 3 | 4 1 | 40 | | 0.208955 |
| 1 3 | 6 1 | 42 | | -0.232985 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | -0.039241 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | -0.043087 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.196843
Printed all double excitations greater than 0.035395
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= 0.304853
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.226882 6.173782
2 0.304868 8.295887
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.961896379025404
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5541 %
Double Excitation Contribution (+/-): 1.0073 % / 2.4385 %
||T1||/||T2|| : 5.2934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.863429 |
| 1 3 | 2 1 | 38 | | -0.362431 |
| 1 3 | 4 1 | 40 | | -0.225896 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.048265 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.053706 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.043805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196524
Printed all double excitations greater than 0.037126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7749 %
Double Excitation Contribution (+/-): 0.9925 % / 2.2325 %
||T1||/||T2|| : 5.4779
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 | | 0.805230 |
| 3 1 | 2 2 | 17 | | 0.490869 |
| 3 1 | 3 2 | 18 | | -0.208897 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 1 1 | 5 22 | (-) 1349 | -0.044203 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (+) 1364 | 0.036505 |
| 3 1 1 1 | 5 22 2 1 | 20 22 | (-) 1364 | -0.044061 |
| 2 2 3 1 | 3 4 1 2 | 30 19 | (+) 6290 | -0.040210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9694
Printed all single excitations greater than 0.196748
Printed all double excitations greater than 0.035917
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.226882
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227037 6.177991
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.227037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.227039 6.178035
Converged root to diff. -0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -107.039726001138135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6848 %
Double Excitation Contribution (+/-): 0.9614 % / 2.3537 %
||T1||/||T2|| : 5.4004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 37 | | 0.863784 |
| 1 3 | 2 1 | 38 | | -0.363051 |
| 1 3 | 4 1 | 40 | | -0.226416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.047043 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.052609 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.042501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196657
Printed all double excitations greater than 0.036415
*******************************************************************************
--------------------------
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= 0.372829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2894287421 7.8757567036
2 0.2908001025 7.9130733170
3 0.3708903602 10.0924400910
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.977335889343138
@@ 4 2 -106.975964528992407
@@ 4 3 -106.895874271285933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8448 %
Double Excitation Contribution : 9.1552 %
||T1||/||T2|| : 3.1500
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 | | 0.567138 |
| 2 3 | 2 1 | 29 | | 0.324956 |
| 3 2 | 1 1 | 13 | | 0.567138 |
| 3 2 | 2 1 | 14 | | 0.324957 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063542 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070671 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070671 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.190625
Printed all double excitations greater than 0.060515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0341 %
Double Excitation Contribution : 8.9659 %
||T1||/||T2|| : 3.1864
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 | | 0.569339 |
| 2 3 | 2 1 | 29 | | 0.323460 |
| 3 2 | 1 1 | 13 | | -0.569332 |
| 3 2 | 2 1 | 14 | | -0.323457 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.063764 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.070328 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070328 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0924 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8863 %
Double Excitation Contribution : 9.1137 %
||T1||/||T2|| : 3.1579
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 | | -0.349844 |
| 2 3 | 2 1 | 29 | | 0.553422 |
| 3 2 | 1 1 | 13 | | -0.349661 |
| 3 2 | 2 1 | 14 | | 0.553129 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.067250 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.067286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.190669
Printed all double excitations greater than 0.060378
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= 0.370890
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289435 7.875916
2 0.290807 7.913269
3 0.370898 10.092646
Converged root to diff. -0.000008 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.895866701638695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8516 %
Double Excitation Contribution : 9.1484 %
||T1||/||T2|| : 3.1513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 28 | | 0.567163 |
| 2 3 | 2 1 | 29 | | 0.324969 |
| 3 2 | 1 1 | 13 | | 0.567162 |
| 3 2 | 2 1 | 14 | | 0.324969 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.063509 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.070638 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070638 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9341
Printed all single excitations greater than 0.190632
Printed all double excitations greater than 0.060493
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9133 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0415 %
Double Excitation Contribution : 8.9585 %
||T1||/||T2|| : 3.1879
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 | | 0.569383 |
| 2 3 | 2 1 | 29 | | 0.323432 |
| 3 2 | 1 1 | 13 | | -0.569383 |
| 3 2 | 2 1 | 14 | | -0.323432 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.063730 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.070297 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.070297 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.063730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.190831
Printed all double excitations greater than 0.059862
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8936 %
Double Excitation Contribution : 9.1064 %
||T1||/||T2|| : 3.1593
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 | | -0.349864 |
| 2 3 | 2 1 | 29 | | 0.553440 |
| 3 2 | 1 1 | 13 | | -0.349681 |
| 3 2 | 2 1 | 14 | | 0.553148 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.067222 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.067257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9306
Printed all single excitations greater than 0.190676
Printed all double excitations greater than 0.060354
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= 0.290807
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289556 7.879224
2 0.290916 7.916234
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= 0.290916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289556 7.879223
2 0.290916 7.916234
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.975848389818680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1219 %
Double Excitation Contribution : 8.8781 %
||T1||/||T2|| : 3.2037
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 | | 0.568111 |
| 2 3 | 2 1 | 29 | | 0.325294 |
| 3 2 | 1 1 | 13 | | 0.568111 |
| 3 2 | 2 1 | 14 | | 0.325294 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062060 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069345 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069346 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190916
Printed all double excitations greater than 0.059592
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3194 %
Double Excitation Contribution : 8.6806 %
||T1||/||T2|| : 3.2435
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 | | 0.570368 |
| 2 3 | 2 1 | 29 | | 0.323715 |
| 3 2 | 1 1 | 13 | | -0.570368 |
| 3 2 | 2 1 | 14 | | -0.323715 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.062265 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.068989 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.068990 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9367
Printed all single excitations greater than 0.191122
Printed all double excitations greater than 0.058926
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.289556
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.289556 7.879219
Converged root to diff. 0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.977208658310204
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1257 %
Double Excitation Contribution : 8.8743 %
||T1||/||T2|| : 3.2044
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 | | 0.568116 |
| 2 3 | 2 1 | 29 | | 0.325303 |
| 3 2 | 1 1 | 13 | | 0.568116 |
| 3 2 | 2 1 | 14 | | 0.325303 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.062039 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.069323 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.069323 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.062039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.190920
Printed all double excitations greater than 0.059580
*******************************************************************************
--------------------------
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= 0.371885
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2874279773 7.8213131238
2 0.2906048961 7.9077614813
3 0.3702329204 10.0745502433
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.979336654149847
@@ 4 2 -106.976159735370260
@@ 4 3 -106.896531711110072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9626 %
Double Excitation Contribution (+/-): 0.7525 % / 2.2849 %
||T1||/||T2|| : 5.6501
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 | | 0.578004 |
| 2 3 | 2 1 | 29 | | 0.340524 |
| 3 2 | 1 1 | 13 | | 0.578004 |
| 3 2 | 2 1 | 14 | | 0.340523 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035585 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.7872 % / 2.3668 %
||T1||/||T2|| : 5.5413
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 | | 0.586854 |
| 2 3 | 2 1 | 29 | | 0.333607 |
| 3 2 | 1 1 | 13 | | -0.586858 |
| 3 2 | 2 1 | 14 | | -0.333609 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036574 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6336 %
Double Excitation Contribution (+/-): 0.9863 % / 2.3801 %
||T1||/||T2|| : 5.3577
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 | | -0.370464 |
| 2 3 | 2 1 | 29 | | 0.561904 |
| 3 2 | 1 1 | 13 | | -0.370676 |
| 3 2 | 2 1 | 14 | | 0.562242 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007706 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007789 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007784 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007701 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010574 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.016475 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012064 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.033875 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013721 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016727 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007445 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023134 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.008113 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011945 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012301 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011430 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012474 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008122 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009127 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008773 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010402 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029757 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015011 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021449 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021873 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.010510 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.007696 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008376 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011108 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013212 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.007701 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008363 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.016483 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.018347 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007877 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018001 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.020397 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.011441 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.013205 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008101 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012233 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.014794 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007524 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009259 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017973 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019462 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025804 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029999 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012179 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011351 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013776 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014906 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018073 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012894 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015736 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024132 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008878 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008096 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010309 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018702 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021663 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011938 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012294 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011424 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012467 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008117 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009122 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008768 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010396 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015727 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024118 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008873 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010568 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.016465 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.007696 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008358 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.016473 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.018336 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007873 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.017991 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.020385 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.011434 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.013197 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008096 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018691 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021650 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.033855 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013712 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016717 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007440 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023120 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.008108 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012057 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008091 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010303 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012225 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.014786 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007519 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009253 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015003 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021860 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.007692 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008371 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.013205 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012886 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029740 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017963 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019450 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029981 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012171 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013768 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018062 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021436 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025788 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010504 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011344 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011102 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014897 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.007339
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= 0.370233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287411 7.820850
2 0.290588 7.907297
3 0.370215 10.074056
Converged root to diff. 0.000018 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.896549888506840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9626 %
Double Excitation Contribution (+/-): 0.7525 % / 2.2849 %
||T1||/||T2|| : 5.6501
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 | | 0.578012 |
| 2 3 | 2 1 | 29 | | 0.340512 |
| 3 2 | 1 1 | 13 | | 0.578012 |
| 3 2 | 2 1 | 14 | | 0.340511 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.035586 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.196939
Printed all double excitations greater than 0.034856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9073 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8460 %
Double Excitation Contribution (+/-): 0.7872 % / 2.3668 %
||T1||/||T2|| : 5.5413
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 | | 0.586854 |
| 2 3 | 2 1 | 29 | | 0.333607 |
| 3 2 | 1 1 | 13 | | -0.586858 |
| 3 2 | 2 1 | 14 | | -0.333609 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.036574 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.036573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.196821
Printed all double excitations greater than 0.035519
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6336 %
Double Excitation Contribution (+/-): 0.9863 % / 2.3801 %
||T1||/||T2|| : 5.3577
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 | | -0.370448 |
| 2 3 | 2 1 | 29 | | 0.561913 |
| 3 2 | 1 1 | 13 | | -0.370660 |
| 3 2 | 2 1 | 14 | | 0.562251 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 2 1 1 | 47 2 | (-) 111 | 0.007706 |
| 1 2 3 1 | 26 2 1 1 | 62 2 | (-) 126 | -0.007789 |
| 3 1 1 2 | 2 4 1 1 | 2 34 | (-) 2114 | 0.007784 |
| 3 1 1 2 | 2 23 1 1 | 2 53 | (-) 3330 | 0.007701 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010573 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.016474 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.012063 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.033876 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013721 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.016727 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.007445 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.023134 |
| 4 1 1 1 | 5 5 1 2 | 5 33 | (-) 5445 | 0.008113 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.011945 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.012300 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.011430 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.012474 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (+) 5166 | 0.008121 |
| 3 1 2 1 | 8 26 1 1 | 20 26 | (-) 5166 | -0.009127 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008773 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010402 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.029757 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.015011 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.021448 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.021872 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.010510 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.007696 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008376 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011108 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.013212 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.007701 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008363 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (+) 5246 | 0.016483 |
| 3 1 2 1 | 4 28 1 1 | 16 28 | (-) 5246 | -0.018347 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.007877 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (+) 5250 | -0.018002 |
| 3 1 2 1 | 8 28 1 1 | 20 28 | (-) 5250 | 0.020397 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (+) 5252 | -0.011441 |
| 3 1 2 1 | 10 28 1 1 | 22 28 | (-) 5252 | 0.013205 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008101 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (+) 5256 | -0.012233 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.014795 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (+) 5257 | 0.007524 |
| 3 1 2 1 | 15 28 1 1 | 27 28 | (-) 5257 | -0.009259 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | (-) 5286 | 0.017974 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.019462 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (+) 5288 | 0.025804 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.029999 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012179 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (+) 5292 | -0.011351 |
| 3 1 2 1 | 8 1 1 2 | 20 29 | (-) 5292 | 0.013776 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (+) 5294 | 0.014907 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | -0.018073 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012893 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.015735 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.024131 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.008877 |
| 2 1 3 1 | 5 27 1 1 | 32 27 | (-) 5220 | -0.008096 |
| 2 1 3 1 | 12 27 1 1 | 39 27 | (-) 5227 | 0.010309 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.018702 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.021664 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | -0.011938 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | 0.012293 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.011423 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.012466 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (+) 6456 | 0.008117 |
| 4 2 1 2 | 2 1 2 1 | 8 57 | (-) 6456 | -0.009122 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008768 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010396 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015726 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | 0.024118 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.008872 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010567 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | 0.016465 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.007696 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008358 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (+) 6536 | 0.016473 |
| 4 2 1 2 | 4 3 1 1 | 4 59 | (-) 6536 | -0.018336 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.007873 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (+) 6540 | -0.017991 |
| 4 2 1 2 | 2 3 2 1 | 8 59 | (-) 6540 | 0.020385 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (+) 6542 | -0.011435 |
| 4 2 1 2 | 4 3 2 1 | 10 59 | (-) 6542 | 0.013197 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008096 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | 0.018691 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.021650 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | -0.033855 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013712 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.016717 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.007441 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | -0.023120 |
| 4 2 1 2 | 2 8 2 1 | 8 64 | (-) 6750 | 0.008108 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | -0.012056 |
| 3 2 2 2 | 8 2 1 1 | 20 58 | (-) 6510 | -0.008091 |
| 3 2 2 2 | 15 2 1 1 | 27 58 | (-) 6517 | 0.010303 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (+) 6546 | -0.012225 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.014786 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (+) 6547 | 0.007520 |
| 3 2 2 2 | 3 3 1 1 | 15 59 | (-) 6547 | -0.009253 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.015002 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | 0.021859 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.007692 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008371 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | 0.013204 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | -0.012885 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.029739 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (-) 6561 | 0.017963 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.019451 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | -0.029981 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012171 |
| 2 2 3 2 | 8 3 1 1 | 35 59 | (-) 6567 | 0.013768 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | -0.018062 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | 0.021436 |
| 2 2 3 2 | 5 5 1 1 | 32 61 | (+) 6648 | -0.025788 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.010504 |
| 2 2 3 2 | 13 13 1 1 | 40 69 | (+) 6992 | 0.011344 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | 0.011102 |
| 4 3 1 3 | 2 3 1 1 | 2 74 | (+) 7164 | -0.014898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.007339
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= 0.290588
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287503 7.823364
2 0.290716 7.910791
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= 0.290716
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287505 7.823397
2 0.290717 7.910824
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.976047177491878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8234 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0698 %
Double Excitation Contribution (+/-): 0.7239 % / 2.2063 %
||T1||/||T2|| : 5.7557
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 | | 0.578322 |
| 2 3 | 2 1 | 29 | | 0.340650 |
| 3 2 | 1 1 | 13 | | 0.578322 |
| 3 2 | 2 1 | 14 | | 0.340650 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034870 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197048
Printed all double excitations greater than 0.034235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9552 %
Double Excitation Contribution (+/-): 0.7569 % / 2.2879 %
||T1||/||T2|| : 5.6430
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 | | 0.587281 |
| 2 3 | 2 1 | 29 | | 0.333624 |
| 3 2 | 1 1 | 13 | | -0.587281 |
| 3 2 | 2 1 | 14 | | -0.333624 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.035852 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.035852 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034899
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.287505
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.287501 7.823309
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.979263293405609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0732 %
Double Excitation Contribution (+/-): 0.7230 % / 2.2039 %
||T1||/||T2|| : 5.7591
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 | | 0.578339 |
| 2 3 | 2 1 | 29 | | 0.340646 |
| 3 2 | 1 1 | 13 | | 0.578339 |
| 3 2 | 2 1 | 14 | | 0.340646 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.034838 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.034838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9505
Printed all single excitations greater than 0.197051
Printed all double excitations greater than 0.034216
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.9794282028
Total MP2 energy: -107.2610794717
Total CC2 energy: -107.2656717987
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2081847 | 5.66499 | 45691.250 | 91.70 |
| ^1A1 | 2 | 0.2578151 | 7.01551 | 56583.882 | 92.08 |
| ^1A1 | 3 | 0.2627176 | 7.14891 | 57659.842 | 90.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2070366 | 5.63375 | 45439.292 | 96.73 |
| ^3A1 | 2 | 0.2535628 | 6.89980 | 55650.606 | 97.26 |
| ^3A1 | 3 | 0.2567951 | 6.98775 | 56360.016 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1942741 | 5.28647 | 42638.242 | 91.50 |
| ^1B1 | 2 | 0.2725340 | 7.41603 | 59814.304 | 91.87 |
| ^1B1 | 3 | 0.2774496 | 7.54979 | 60893.153 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1938292 | 5.27436 | 42540.601 | 96.88 |
| ^3B1 | 2 | 0.2716080 | 7.39083 | 59611.069 | 96.91 |
| ^3B1 | 3 | 0.2748815 | 7.47991 | 60329.525 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1942741 | 5.28647 | 42638.242 | 91.50 |
| ^1B2 | 2 | 0.2725340 | 7.41603 | 59814.304 | 91.87 |
| ^1B2 | 3 | 0.2774496 | 7.54979 | 60893.153 | 91.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1938292 | 5.27436 | 42540.601 | 96.88 |
| ^3B2 | 2 | 0.2716080 | 7.39083 | 59611.069 | 96.91 |
| ^3B2 | 3 | 0.2748815 | 7.47991 | 60329.525 | 97.02 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2578148 | 7.01550 | 56583.804 | 91.64 |
| ^1A2 | 2 | 0.2591090 | 7.05072 | 56867.856 | 91.92 |
| ^1A2 | 3 | 0.3335501 | 9.07636 | 73205.795 | 91.45 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2567973 | 6.98781 | 56360.498 | 97.12 |
| ^3A2 | 2 | 0.2588372 | 7.04332 | 56808.204 | 96.98 |
| ^3A2 | 3 | 0.3331130 | 9.06447 | 73109.855 | 96.78 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0574871430
2 ^1A1 -107.0078566600
3 ^1A1 -107.0029542263
1 ^3A1 -107.0586351488
2 ^3A1 -107.0121089804
3 ^3A1 -107.0088766674
1 ^1B1 -107.0713976730
2 ^1B1 -106.9931377728
3 ^1B1 -106.9882221764
1 ^3B1 -107.0718425572
2 ^3B1 -106.9940637804
3 ^3B1 -106.9907902539
1 ^1B2 -107.0713976730
2 ^1B2 -106.9931377728
3 ^1B2 -106.9882221764
1 ^3B2 -107.0718425572
2 ^3B2 -106.9940637804
3 ^3B2 -106.9907902539
1 ^1A2 -107.0078570140
2 ^1A2 -107.0065627784
3 ^1A2 -106.9321216503
1 ^3A2 -107.0088744707
2 ^3A2 -107.0068345742
3 ^3A2 -106.9325587866
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2656717987
Total CCSD energy: -107.2577571578
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2490729 | 6.77762 | 54665.177 | 95.26 |
| ^1A1 | 2 | 0.2909174 | 7.91627 | 63848.998 | 95.17 |
| ^1A1 | 3 | 0.3067488 | 8.34706 | 67323.574 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2458300 | 6.68937 | 53953.442 | 98.36 |
| ^3A1 | 2 | 0.2827141 | 7.69304 | 62048.565 | 98.55 |
| ^3A1 | 3 | 0.2879615 | 7.83583 | 63200.240 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2315786 | 6.30157 | 50825.624 | 95.05 |
| ^1B1 | 2 | 0.3092245 | 8.41443 | 67866.928 | 95.27 |
| ^1B1 | 3 | 0.3124979 | 8.50350 | 68585.358 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2291689 | 6.23600 | 50296.765 | 98.37 |
| ^3B1 | 2 | 0.3067751 | 8.34778 | 67329.359 | 98.43 |
| ^3B1 | 3 | 0.3084544 | 8.39347 | 67697.923 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2315786 | 6.30157 | 50825.624 | 95.05 |
| ^1B2 | 2 | 0.3092245 | 8.41443 | 67866.928 | 95.27 |
| ^1B2 | 3 | 0.3124979 | 8.50350 | 68585.358 | 95.21 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2291689 | 6.23600 | 50296.765 | 98.37 |
| ^3B2 | 2 | 0.3067751 | 8.34778 | 67329.359 | 98.43 |
| ^3B2 | 3 | 0.3084544 | 8.39347 | 67697.923 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2909170 | 7.91625 | 63848.893 | 94.99 |
| ^1A2 | 2 | 0.2921825 | 7.95069 | 64126.644 | 95.23 |
| ^1A2 | 3 | 0.3728287 | 10.14518 | 81826.432 | 95.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2879621 | 7.83585 | 63200.382 | 98.47 |
| ^3A2 | 2 | 0.2917681 | 7.93941 | 64035.698 | 98.39 |
| ^3A2 | 3 | 0.3718855 | 10.11952 | 81619.431 | 98.37 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0086842801
2 ^1A1 -106.9668397135
3 ^1A1 -106.9510083820
1 ^3A1 -107.0119271841
2 ^3A1 -106.9750430912
3 ^3A1 -106.9697956754
1 ^1B1 -107.0261785755
2 ^1B1 -106.9485326791
3 ^1B1 -106.9452592694
1 ^3B1 -107.0285882333
2 ^3B1 -106.9509820240
3 ^3B1 -106.9493027225
1 ^1B2 -107.0261785755
2 ^1B2 -106.9485326791
3 ^1B2 -106.9452592694
1 ^3B2 -107.0285882333
2 ^3B2 -106.9509820240
3 ^3B2 -106.9493027225
1 ^1A2 -106.9668401921
2 ^1A2 -106.9655746683
3 ^1A2 -106.8849284978
1 ^3A2 -106.9697950250
2 ^3A2 -106.9659890458
3 ^3A2 -106.8858716650
Total SCF energy: -106.9794282028
Total RSTAR energy: -107.2577571578
Total CC3 energy: -107.2667646315
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2445705 | 6.65510 | 53677.028 | 90.74 |
| ^1A1 | 2 | 0.2895547 | 7.87919 | 63549.921 | 91.54 |
| ^1A1 | 3 | 0.3014865 | 8.20386 | 66168.632 | 89.81 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2423511 | 6.59471 | 53189.911 | 96.42 |
| ^3A1 | 2 | 0.2831272 | 7.70428 | 62139.243 | 97.24 |
| ^3A1 | 3 | 0.2874949 | 7.82313 | 63097.831 | 97.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2285607 | 6.21945 | 50163.284 | 90.79 |
| ^1B1 | 2 | 0.3065265 | 8.34101 | 67274.783 | 91.16 |
| ^1B1 | 3 | 0.3113586 | 8.47250 | 68335.302 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2270386 | 6.17804 | 49829.219 | 96.68 |
| ^3B1 | 2 | 0.3048683 | 8.29589 | 66910.847 | 96.77 |
| ^3B1 | 3 | 0.3079129 | 8.37874 | 67579.077 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2285607 | 6.21945 | 50163.284 | 90.79 |
| ^1B2 | 2 | 0.3065265 | 8.34101 | 67274.783 | 91.16 |
| ^1B2 | 3 | 0.3113586 | 8.47250 | 68335.302 | 91.23 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2270386 | 6.17804 | 49829.219 | 96.68 |
| ^3B2 | 2 | 0.3048683 | 8.29589 | 66910.847 | 96.77 |
| ^3B2 | 3 | 0.3079129 | 8.37874 | 67579.077 | 96.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2895560 | 7.87922 | 63550.190 | 91.13 |
| ^1A2 | 2 | 0.2909162 | 7.91623 | 63848.734 | 91.32 |
| ^1A2 | 3 | 0.3708979 | 10.09265 | 81402.686 | 90.89 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2875013 | 7.82331 | 63099.250 | 97.07 |
| ^3A2 | 2 | 0.2907175 | 7.91082 | 63805.105 | 96.96 |
| ^3A2 | 3 | 0.3702147 | 10.07406 | 81252.743 | 96.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -107.0221940949
2 ^1A1 -106.9772098850
3 ^1A1 -106.9652781602
1 ^3A1 -107.0244135608
2 ^3A1 -106.9836374048
3 ^3A1 -106.9792697567
1 ^1B1 -107.0382038886
2 ^1B1 -106.9602381628
3 ^1B1 -106.9554060811
1 ^3B1 -107.0397260011
2 ^3B1 -106.9618963790
3 ^3B1 -106.9588516985
1 ^1B2 -107.0382038886
2 ^1B2 -106.9602381628
3 ^1B2 -106.9554060811
1 ^3B2 -107.0397260011
2 ^3B2 -106.9618963790
3 ^3B2 -106.9588516985
1 ^1A2 -106.9772086583
2 ^1A2 -106.9758483898
3 ^1A2 -106.8958667016
1 ^3A2 -106.9792632934
2 ^3A2 -106.9760471775
3 ^3A2 -106.8965498885
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 6275.632 766.678
Date and time (Linux) : Wed Oct 9 17:27:30 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 44 minutes 37 seconds
Total wall time used in DALTON: 12 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 17:27:30 2019
Host name : nazare064.cluster
Reference in New Issue Copy Permalink