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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 17:10:48 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/LIF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=3.0 Atoms=1
Li 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 0.45848472 Isotope 1
3 : 0.00000000 0.00000000 -1.24151528 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
Li 7.016005
F 18.998403
Total mass: 26.014408 amu
Natural abundance: 92.500 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
Li 1 3.0000 48 35 [11s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 12.0000 95 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
Li : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.2415152826
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4584847174
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 Li z 3
2 F z 6
Symmetry B1 ( 2)
3 Li x 1
4 F x 4
Symmetry B2 ( 3)
5 Li y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
Li F
------ ------
Li : 0.000000
F : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F Li 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 4.146610 0.000000 1.000000 0.000000
IC 4.146610 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 121877.64 MHz ( 4.065401 cm-1)
@ Nuclear repulsion energy : 15.882352941176 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 0.40181661 1.02131588 3.40674308
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 1.05 seconds
Total CPU time used in HERMIT: 1.09 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384308 -2.803808 -1.427594 -0.588694 -0.179692
-0.105105
Huckel EWMO eigenvalues for symmetry : 2
-0.743868 -0.116132
Huckel EWMO eigenvalues for symmetry : 3
-0.743868 -0.116132
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:10:49 2019
Host name : nazare076.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 12
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 6 | 4 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-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 -106.148492042 2.52D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.948925
@ MULPOP Li 0.75; F -0.75;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.397873590 6.97D-01 -2.49D-01 4 1 1 0
Virial theorem: -V/T = 1.980904
@ MULPOP Li 0.26; F -0.26;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.428993720 2.94D-01 -3.11D-02 4 1 1 0
Virial theorem: -V/T = 1.971350
@ MULPOP Li 0.25; F -0.25;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.436747311 8.97D-02 -7.75D-03 4 1 1 0
Virial theorem: -V/T = 1.976138
@ MULPOP Li 0.19; F -0.19;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.438427558 2.85D-02 -1.68D-03 4 1 1 0
Virial theorem: -V/T = 1.975754
@ MULPOP Li 0.19; F -0.19;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.438678575 6.34D-03 -2.51D-04 4 1 1 0
Virial theorem: -V/T = 1.975856
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 7 -106.438689213 1.20D-03 -1.06D-05 4 1 1 0
Virial theorem: -V/T = 1.975871
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 8 -106.438689472 2.63D-04 -2.59D-07 4 1 1 0
Virial theorem: -V/T = 1.975873
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 9 -106.438689484 4.09D-05 -1.19D-08 4 1 1 0
Virial theorem: -V/T = 1.975872
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 10 -106.438689484 6.00D-06 -2.77D-10 4 1 1 0
Virial theorem: -V/T = 1.975872
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 11 -106.438689484 1.03D-06 -4.65D-12 4 1 1 0
Virial theorem: -V/T = 1.975872
@ MULPOP Li 0.19; F -0.19;
-----------------------------------------------------------------------------
@ 12 -106.438689484 2.81D-07 -1.42D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.438689484394 2.81D-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 -26.14515621 -2.54078442 -1.37044155 -0.47325754 0.01824685
0.05752664 0.12499066 0.19704650 0.24204654 0.29115156
0.40237696 0.58446442 0.74984683 0.76047464 0.77042734
0.98710546 1.11717724 1.41647145 1.63209125 2.45885017
2.58686180 3.18599364 3.95974387 5.39497815
2 B1 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978
0.75356366 0.78441733 0.86397839 1.13578401 1.59913411
2.94280188 4.54258405 7.39780044 7.45152076 9.23781773
9.59311509
3 B2 -0.60768632 0.04320327 0.16251612 0.26539665 0.46126978
0.75356366 0.78441733 0.86397839 1.13578401 1.59913411
2.94280188 4.54258405 7.39780044 7.45152076 9.23781773
9.59311509
4 A2 0.24204654 0.76047464 0.77042734 2.58686180 7.39558883
9.12263205
E(LUMO) : 0.01824685 au (symmetry 1)
- E(HOMO) : -0.47325754 au (symmetry 1)
------------------------------------------
gap : 0.49150439 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.585 0.085
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.438689484394
@ Nuclear repulsion: 15.882352941176
@ Electronic energy: -122.321042425570
@ Final gradient norm: 0.000000281147
Date and time (Linux) : Wed Oct 9 17:10:49 2019
Host name : nazare076.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :s -0.0004 -0.9806 -0.1841 -0.0048 0.0426 -0.0336 -0.0816
2 Li :s -0.0024 -0.4156 1.0882 -1.7870 -0.1824 0.0009 -1.1500
3 Li :s -0.0042 0.1594 -0.3664 0.7185 0.3871 -0.1049 -0.0361
4 Li :s 0.0008 0.2102 -0.5525 0.9046 -1.3828 1.1020 2.8636
5 Li :pz -0.0053 -0.1351 0.6464 -2.0239 -0.1744 0.6806 1.1588
6 Li :pz 0.0031 0.0767 -0.3353 1.1202 0.0799 -1.0515 0.3959
7 Li :pz 0.0019 0.0501 -0.2483 0.7692 0.6136 0.9560 -1.0306
8 Li :dxx 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401
9 Li :dyy 0.0005 0.0114 -0.0321 0.0540 -0.0037 -0.0223 -0.0401
10 Li :dzz 0.0002 -0.0087 0.0080 -0.0689 -0.0103 0.0263 -0.0086
11 Li :dxx 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008
12 Li :dyy 0.0007 0.0095 -0.0280 0.0365 0.1137 -0.0869 -0.4008
13 Li :dzz 0.0006 0.0117 -0.0318 0.0887 0.1157 -0.1829 -0.5147
14 Li :fxxz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374
15 Li :fyyz -0.0001 0.0016 -0.0102 0.0290 0.0069 0.0215 -0.0374
16 Li :fzzz -0.0001 -0.0029 -0.0022 0.0088 0.0125 0.0221 -0.0596
17 F :s -0.9941 0.0034 0.0026 -0.0204 -0.0018 0.0039 0.0081
18 F :s 0.0185 -0.2719 0.9611 -0.1536 0.0166 -0.0326 0.0306
19 F :s -0.0079 0.0036 0.0085 -0.0275 -0.0079 0.0107 0.0134
20 F :s 0.0034 0.1183 -0.1603 0.5737 0.1439 -0.2613 -0.4299
21 F :pz 0.0006 0.1751 0.0573 0.9956 0.0598 -0.0654 0.0334
22 F :pz -0.0001 -0.0323 -0.0313 -0.0041 -0.0040 -0.0037 0.0275
23 F :pz -0.0009 -0.0358 -0.0109 0.0163 -0.0491 0.0595 0.2811
27 F :dxx -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149
28 F :dyy -0.0031 0.0029 0.0119 -0.0233 -0.0092 0.0119 0.0149
29 F :dzz -0.0030 -0.0116 0.0201 -0.0379 0.0001 0.0014 -0.0008
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0885 0.0000 0.0833 -0.2016 -0.2283 0.0264 0.0000
2 Li :s 0.7223 0.0000 0.7089 0.1025 -1.0229 0.3901 0.0000
3 Li :s 0.4973 -0.0000 -1.4910 1.8281 0.6904 -2.6539 -0.0000
4 Li :s -1.4676 -0.0000 -1.2163 1.8951 1.2912 -0.4394 -0.0000
5 Li :pz -0.7496 -0.0000 -2.3783 0.6301 1.3633 -0.4665 -0.0000
6 Li :pz 1.9696 0.0000 2.5843 0.7153 -2.2842 0.4661 0.0000
7 Li :pz -0.4632 0.0000 0.3897 -0.5891 -0.0516 0.1037 0.0000
8 Li :dxx -0.1071 -0.1338 0.2407 -0.0149 0.4159 0.3598 -0.7212
9 Li :dyy -0.1071 0.1338 0.2407 -0.0149 0.4159 0.3598 0.7212
10 Li :dzz -0.0281 0.0000 -0.1103 0.0677 -0.0358 0.4014 0.0000
11 Li :dxx 0.4083 0.5893 0.0646 -0.8566 -0.4806 0.1810 0.4424
12 Li :dyy 0.4083 -0.5893 0.0646 -0.8566 -0.4806 0.1810 -0.4424
13 Li :dzz -0.1931 0.0000 1.0307 -0.9225 0.0105 0.5373 0.0000
14 Li :fxxz -0.0943 -0.0163 -0.0186 -0.1237 0.3129 -0.4475 -0.0463
15 Li :fyyz -0.0943 0.0163 -0.0186 -0.1237 0.3129 -0.4475 0.0463
16 Li :fzzz -0.1017 0.0000 -0.0470 -0.1984 0.3142 0.3912 0.0000
17 F :s -0.0093 0.0000 -0.0226 0.0195 -0.0037 -0.0153 -0.0000
18 F :s -0.1388 -0.0000 -0.1880 0.0852 -0.2698 0.0011 -0.0000
19 F :s -0.0755 -0.0000 0.0570 0.0374 0.1999 -0.0883 -0.0000
20 F :s 0.4066 0.0000 0.3410 -0.9444 -1.4168 0.3068 0.0000
21 F :pz -0.0384 0.0000 -0.2234 -0.0504 0.1033 -0.0698 0.0000
22 F :pz 0.0490 -0.0000 0.0118 0.0255 -0.0908 0.0509 -0.0000
23 F :pz 0.0263 -0.0000 -0.4424 0.5962 -0.2072 -1.2668 -0.0000
24 F :dxx -0.0057 -0.0005 0.0078 0.0015 0.0196 -0.0064 -0.0064
25 F :dyy -0.0057 0.0005 0.0078 0.0015 0.0196 -0.0064 0.0064
26 F :dzz -0.0079 0.0000 0.0030 0.0037 0.0156 -0.0070 0.0000
27 F :dxx -0.0567 0.0105 0.0303 0.0454 0.1621 -0.0839 -0.0033
28 F :dyy -0.0567 -0.0105 0.0303 0.0454 0.1621 -0.0839 0.0033
29 F :dzz -0.0580 -0.0000 0.0772 -0.0055 0.1330 -0.0418 -0.0000
32 F :fzzz -0.0039 0.0000 -0.0060 0.0005 0.0116 -0.0029 0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 -0.0000
2 Li :px 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000
3 Li :px 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 0.0000
4 Li :dxz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000
5 Li :dxz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000
6 Li :fxxx 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041
7 Li :fxyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124
8 Li :fxzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 -0.0000
9 F :px -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000
10 F :px -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000
11 F :px 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000
13 F :dxz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000
Orbital 8 9 10 11
1 Li :px -0.9572 9.3341 -12.0951 -11.6473
2 Li :px 1.8409 -4.2603 7.0486 6.0956
3 Li :px -0.0106 -3.7612 4.4610 4.4756
4 Li :dxz -1.9739 1.6674 -2.8595 -1.9104
5 Li :dxz 0.6562 -0.4747 0.0536 0.2803
6 Li :fxxx -0.2349 -0.3812 0.0383 0.2054
7 Li :fxyy -0.2349 -0.3812 0.0383 0.2054
8 Li :fxzz -0.7246 0.2130 -1.0533 -0.2991
9 F :px 0.2292 -0.3786 -0.0605 -0.4359
10 F :px -0.0110 -0.5085 -1.5601 0.2323
11 F :px 1.4569 -1.2174 5.6376 3.1795
12 F :dxz -0.0023 -0.0195 0.0194 0.0037
13 F :dxz -0.0591 0.0177 0.1245 -1.2344
14 F :fxxx -0.0024 0.0357 0.0943 -0.0287
15 F :fxyy -0.0024 0.0357 0.0943 -0.0287
16 F :fxzz 0.0025 0.0318 0.0967 -0.0183
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.7311 -0.2217 -0.2612 -1.2643 -2.8942 1.2488 0.0000
2 Li :py 0.3400 0.6173 2.0742 1.6320 3.3236 -0.9476 0.0000
3 Li :py 0.2882 -1.1935 -0.9326 0.0999 0.5164 -0.3981 -0.0000
4 Li :dyz -0.0595 -0.0270 0.0559 -0.4468 0.4234 -0.0630 -0.0000
5 Li :dyz -0.0021 0.0745 -0.3758 1.1618 -0.4094 0.3246 0.0000
6 Li :fxxy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 0.6124
7 Li :fyyy 0.0122 -0.0208 -0.0754 -0.0317 -0.2393 -0.1062 -0.2041
8 Li :fyzz -0.0030 -0.0262 -0.0743 -0.1318 -0.1422 0.7977 0.0000
9 F :py -0.8843 0.0578 -0.1325 -0.1742 0.3118 -0.0071 0.0000
10 F :py -0.0564 -0.0016 -0.0477 0.0815 -0.1053 -0.0253 -0.0000
11 F :py 0.0457 0.0315 -0.0221 0.1636 0.0211 -0.7413 0.0000
13 F :dyz 0.0318 -0.0019 0.0104 -0.0041 0.0269 0.0182 0.0000
Orbital 8 9 10 11
1 Li :py -0.9572 9.3341 -12.0951 -11.6473
2 Li :py 1.8409 -4.2603 7.0486 6.0956
3 Li :py -0.0106 -3.7612 4.4610 4.4756
4 Li :dyz -1.9739 1.6674 -2.8595 -1.9104
5 Li :dyz 0.6562 -0.4747 0.0536 0.2803
6 Li :fxxy -0.2349 -0.3812 0.0383 0.2054
7 Li :fyyy -0.2349 -0.3812 0.0383 0.2054
8 Li :fyzz -0.7246 0.2130 -1.0533 -0.2991
9 F :py 0.2292 -0.3786 -0.0605 -0.4359
10 F :py -0.0110 -0.5085 -1.5601 0.2323
11 F :py 1.4569 -1.2174 5.6376 3.1795
12 F :dyz -0.0023 -0.0195 0.0194 0.0037
13 F :dyz -0.0591 0.0177 0.1245 -1.2344
14 F :fxxy -0.0024 0.0357 0.0943 -0.0287
15 F :fyyy -0.0024 0.0357 0.0943 -0.0287
16 F :fyzz 0.0025 0.0318 0.0967 -0.0183
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2676 -1.4424 0.1363 -0.4392 0.0678 0.1667
2 Li :dxy 1.1785 0.8847 -0.1123 0.1859 -0.0438 -0.0690
3 Li :fxyz -0.0327 -0.0926 -1.0018 -0.3137 -0.0042 0.1224
4 F :dxy -0.0009 -0.0129 -0.0150 -0.0054 -0.0297 1.1759
5 F :dxy 0.0210 -0.0066 0.0259 1.0996 0.0137 -0.6680
6 F :fxyz -0.0013 0.0016 -0.0008 -0.0105 1.0007 0.0310
Total CPU time used in SIRIUS : 0.66 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 17:10:49 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.1452
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.5408
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster MP2 energy : -106.7024063153150024
Iter. 1: Coupled cluster CC2 energy : -106.7022668290901208
Iter. 2: Coupled cluster CC2 energy : -106.7051012892304698
Iter. 3: Coupled cluster CC2 energy : -106.7060375694294976
Iter. 4: Coupled cluster CC2 energy : -106.7059990234408247
Iter. 5: Coupled cluster CC2 energy : -106.7060091996777942
Iter. 6: Coupled cluster CC2 energy : -106.7060842180967910
Iter. 7: Coupled cluster CC2 energy : -106.7060875827763908
Iter. 8: Coupled cluster CC2 energy : -106.7060840712794914
Iter. 9: Coupled cluster CC2 energy : -106.7060842415303767
Iter. 10: Coupled cluster CC2 energy : -106.7060842283700453
Iter. 11: Coupled cluster CC2 energy : -106.7060842003793795
Iter. 12: Coupled cluster CC2 energy : -106.7060842154168370
Iter. 13: Coupled cluster CC2 energy : -106.7060842096106654
CC2 energy converged to within 0.10D-07 is -106.706084209611
Final 2-norm of the CC vector function: 7.91871771D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4386894844
Total MP2 energy: -106.7024063153
Total CC2 energy: -106.7060842096
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8890
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1952565058 5.3131997997
2 0.2736260491 7.4457435527
3 0.3213661252 8.7448171061
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.510827703780024
@@ 1 2 -106.432458160481801
@@ 1 3 -106.384718084365190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6832 %
Double Excitation Contribution : 7.3168 %
||T1||/||T2|| : 3.5591
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 | | 0.806449 |
| 1 1 | 2 2 | 30 | | -0.261448 |
| 1 1 | 3 2 | 31 | | 0.392569 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.058563 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.058370 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.071977 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.076075 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.057937 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.057937 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9473
Printed all single excitations greater than 0.192544
Printed all double excitations greater than 0.054099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4457 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8146 %
Double Excitation Contribution : 7.1854 %
||T1||/||T2|| : 3.5940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 2 | 30 | | 0.857726 |
| 1 1 | 3 2 | 31 | | 0.271034 |
| 1 1 | 4 2 | 32 | | 0.224753 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.099352 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.056899 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.056830 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.056830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9377
Printed all single excitations greater than 0.192681
Printed all double excitations greater than 0.053611
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5407 %
Double Excitation Contribution : 7.4593 %
||T1||/||T2|| : 3.5222
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 | | -0.479104 |
| 1 1 | 3 2 | 31 | | 0.784449 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.058780 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077156 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.055154 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.056746 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.056746 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.192396
Printed all double excitations greater than 0.054624
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 17694
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 29
Start vector guessed from diagonal
... selected element no. 30
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1919088214 5.2221046714
2 0.2708641576 7.3705886607
3 0.3200467329 8.7089146151
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.514175388246727
@@ 1 2 -106.435220052026708
@@ 1 3 -106.386037476673323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7690 %
Double Excitation Contribution (+/-): 0.7380 % / 1.4929 %
||T1||/||T2|| : 6.6200
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 | | 0.811359 |
| 1 1 | 2 2 | 30 | | -0.293212 |
| 1 1 | 3 2 | 31 | | 0.404723 |
| 1 1 | 4 2 | 32 | | -0.210409 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029873
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3957 %
Double Excitation Contribution (+/-): 0.8196 % / 1.7846 %
||T1||/||T2|| : 6.1154
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 | | 0.230931 |
| 1 1 | 2 2 | 30 | | 0.856252 |
| 1 1 | 3 2 | 31 | | 0.284559 |
| 1 1 | 4 2 | 32 | | 0.233917 |
| 1 1 | 6 2 | 34 | | 0.210532 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.036146 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197379
Printed all double excitations greater than 0.032276
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1453 %
Double Excitation Contribution (+/-): 0.8892 % / 1.9654 %
||T1||/||T2|| : 5.8336
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 | | -0.499598 |
| 1 1 | 3 2 | 31 | | 0.796864 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.042692 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.038822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.197125
Printed all double excitations greater than 0.033792
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671575780 7.2697274987
2 0.3471988095 9.4477602016
3 0.3503112522 9.5324540773
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.438926631643085
@@ 2 2 -106.358885400143635
@@ 2 3 -106.355772957387614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6817 %
Double Excitation Contribution : 7.3183 %
||T1||/||T2|| : 3.5587
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 | | 0.865426 |
| 2 1 | 2 2 | 17 | | -0.395537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.057461 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.061617 |
| 2 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055670 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060857 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.064743 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.089845 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.059098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192543
Printed all double excitations greater than 0.054105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2528 %
Double Excitation Contribution : 6.7472 %
||T1||/||T2|| : 3.7176
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 | | 0.681693 |
| 1 2 | 2 1 | 32 | | -0.247433 |
| 1 2 | 3 1 | 33 | | 0.316076 |
| 2 1 | 1 2 | 16 | | -0.219815 |
| 2 1 | 2 2 | 17 | | -0.447222 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.057318 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.055025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193135
Printed all double excitations greater than 0.051951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6564 %
Double Excitation Contribution : 7.3436 %
||T1||/||T2|| : 3.5521
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 | | 0.437449 |
| 1 2 | 3 1 | 33 | | 0.197705 |
| 2 1 | 1 2 | 16 | | 0.327191 |
| 2 1 | 2 2 | 17 | | 0.718625 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.068073 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | 0.055823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054198
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2661690106 7.2428272118
2 0.3446767322 9.3791309868
3 0.3486636425 9.4876203362
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.439915199027340
@@ 2 2 -106.361407477459437
@@ 2 3 -106.357420567107795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3585 %
Double Excitation Contribution (+/-): 0.7931 % / 1.8485 %
||T1||/||T2|| : 6.0710
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 | | 0.879594 |
| 2 1 | 2 2 | 17 | | -0.416061 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6669 %
Double Excitation Contribution (+/-): 0.6999 % / 1.6333 %
||T1||/||T2|| : 6.4700
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 | | 0.746061 |
| 1 2 | 2 1 | 32 | | -0.289022 |
| 1 2 | 3 1 | 33 | | 0.350057 |
| 1 2 | 4 1 | 34 | | -0.216012 |
| 2 1 | 2 2 | 17 | | -0.329676 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | (+) 1348 | -0.010068 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | (+) 1350 | 0.006248 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | (-) 1365 | -0.006338 |
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.015733 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010922 |
| 2 1 1 1 | 10 23 2 1 | 25 23 | (-) 1433 | -0.006441 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.011120 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (+) 1435 | -0.009019 |
| 2 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007653 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (+) 1436 | 0.009152 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.012381 |
| 2 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | 0.006707 |
| 2 1 1 1 | 9 13 2 2 | 24 41 | (-) 2584 | 0.006844 |
| 2 1 1 1 | 11 13 2 2 | 26 41 | (-) 2586 | 0.007291 |
| 2 1 1 1 | 13 13 2 2 | 28 41 | (-) 2588 | 0.009908 |
| 2 1 1 1 | 13 14 1 2 | 13 42 | (-) 2637 | 0.011683 |
| 2 1 1 1 | 14 14 1 2 | 14 42 | (-) 2638 | -0.025417 |
| 2 1 1 1 | 15 14 1 2 | 15 42 | (-) 2639 | -0.019860 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.029303 |
| 2 1 1 1 | 4 14 2 2 | 19 42 | (-) 2643 | 0.012711 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | -0.023869 |
| 2 1 1 1 | 6 14 2 2 | 21 42 | (-) 2645 | -0.014323 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (+) 2652 | -0.009564 |
| 2 1 1 1 | 13 14 2 2 | 28 42 | (-) 2652 | 0.011346 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (+) 2653 | 0.019856 |
| 2 1 1 1 | 14 14 2 2 | 29 42 | (-) 2653 | -0.023251 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (+) 2654 | 0.015836 |
| 2 1 1 1 | 15 14 2 2 | 30 42 | (-) 2654 | -0.017274 |
| 2 1 1 1 | 7 15 1 2 | 7 43 | (+) 2695 | 0.009126 |
| 2 1 1 1 | 7 15 1 2 | 7 43 | (-) 2695 | 0.006134 |
| 2 1 1 1 | 12 15 1 2 | 12 43 | (-) 2700 | -0.010764 |
| 2 1 1 1 | 3 15 2 2 | 18 43 | (-) 2706 | 0.007129 |
| 2 1 1 1 | 14 16 2 2 | 29 44 | (+) 2781 | -0.007363 |
| 2 1 1 1 | 14 16 2 2 | 29 44 | (-) 2781 | -0.009590 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (+) 2825 | 0.007689 |
| 2 1 1 1 | 9 17 1 2 | 9 45 | (-) 2825 | -0.010170 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (+) 2827 | -0.010623 |
| 2 1 1 1 | 11 17 1 2 | 11 45 | (-) 2827 | 0.012899 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (+) 2831 | 0.009451 |
| 2 1 1 1 | 15 17 1 2 | 15 45 | (-) 2831 | -0.010241 |
| 2 1 1 1 | 3 20 1 2 | 3 48 | (+) 3011 | 0.006242 |
| 2 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | -0.007708 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | -0.010332 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.006251 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (+) 1440 | -0.008615 |
| 1 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.008887 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (+) 1441 | -0.006170 |
| 1 1 2 1 | 3 23 1 1 | 33 23 | (-) 1441 | 0.006126 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (+) 1449 | -0.009072 |
| 1 1 2 1 | 11 23 1 1 | 41 23 | (-) 1449 | 0.010105 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (+) 1450 | -0.007301 |
| 1 1 2 1 | 12 23 1 1 | 42 23 | (-) 1450 | 0.007941 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (+) 1451 | 0.010254 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | (-) 1451 | -0.011404 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (+) 1455 | -0.008277 |
| 1 1 2 1 | 17 23 1 1 | 47 23 | (-) 1455 | 0.009005 |
| 1 1 2 1 | 3 13 1 2 | 33 41 | (-) 2593 | -0.009906 |
| 1 1 2 1 | 5 13 1 2 | 35 41 | (-) 2595 | -0.008767 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | -0.022387 |
| 1 1 2 1 | 20 13 1 2 | 50 41 | (-) 2610 | 0.016283 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | (-) 2611 | -0.018874 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.029607 |
| 1 1 2 1 | 25 13 1 2 | 55 41 | (-) 2615 | 0.012671 |
| 1 1 2 1 | 26 13 1 2 | 56 41 | (-) 2616 | -0.009094 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (+) 2655 | -0.023467 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | (-) 2655 | 0.026509 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (+) 2658 | -0.010718 |
| 1 1 2 1 | 4 14 1 2 | 34 42 | (-) 2658 | 0.011417 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (+) 2659 | 0.019314 |
| 1 1 2 1 | 5 14 1 2 | 35 42 | (-) 2659 | -0.020861 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (+) 2660 | 0.011824 |
| 1 1 2 1 | 6 14 1 2 | 36 42 | (-) 2660 | -0.012737 |
| 1 1 2 1 | 6 15 1 2 | 36 43 | (-) 2724 | 0.008511 |
| 1 1 2 1 | 7 15 1 2 | 37 43 | (-) 2725 | 0.007359 |
| 1 1 2 1 | 8 15 1 2 | 38 43 | (-) 2726 | -0.009937 |
| 1 1 2 1 | 12 15 1 2 | 42 43 | (-) 2730 | 0.008521 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (+) 2739 | -0.006241 |
| 1 1 2 1 | 21 15 1 2 | 51 43 | (-) 2739 | 0.007935 |
| 1 1 2 1 | 22 15 1 2 | 52 43 | (-) 2740 | 0.006702 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (+) 2741 | 0.007707 |
| 1 1 2 1 | 23 15 1 2 | 53 43 | (-) 2741 | -0.009089 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (+) 2745 | -0.006785 |
| 1 1 2 1 | 27 15 1 2 | 57 43 | (-) 2745 | 0.007365 |
| 1 1 2 1 | 1 16 1 2 | 31 44 | (-) 2783 | -0.010404 |
| 1 1 2 1 | 4 16 1 2 | 34 44 | (-) 2786 | 0.010592 |
| 1 1 2 1 | 5 16 1 2 | 35 44 | (-) 2787 | 0.008000 |
| 1 1 2 1 | 10 16 1 2 | 40 44 | (-) 2792 | -0.009255 |
| 1 1 2 1 | 28 16 1 2 | 58 44 | (-) 2810 | -0.010319 |
| 1 1 2 1 | 3 18 1 2 | 33 46 | (-) 2913 | -0.006130 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.027438 |
| 1 1 2 1 | 2 20 1 2 | 32 48 | (+) 3040 | -0.009862 |
| 1 1 2 1 | 3 20 1 2 | 33 48 | (+) 3041 | 0.009896 |
| 1 1 2 1 | 23 21 1 2 | 53 49 | (+) 3125 | 0.009606 |
| 1 1 2 1 | 17 22 1 2 | 47 50 | (+) 3183 | 0.009213 |
| 1 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | -0.019843 |
| 1 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | 0.007289 |
| 1 1 2 1 | 7 28 1 2 | 37 56 | (+) 3557 | -0.009004 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.013720 |
| 4 1 3 1 | 4 22 1 1 | 62 22 | (-) 1406 | -0.009770 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | (-) 1407 | 0.008970 |
| 4 1 3 1 | 2 13 1 2 | 60 41 | (-) 2620 | -0.020346 |
| 4 1 3 1 | 4 13 1 2 | 62 41 | (-) 2622 | -0.013044 |
| 4 1 3 1 | 5 13 1 2 | 63 41 | (-) 2623 | 0.007191 |
| 4 1 3 1 | 6 13 1 2 | 64 41 | (-) 2624 | 0.011444 |
| 4 1 3 1 | 1 16 1 2 | 59 44 | (-) 2811 | -0.007190 |
| 4 1 3 1 | 2 16 1 2 | 60 44 | (-) 2812 | 0.013223 |
| 4 1 3 1 | 6 16 1 2 | 64 44 | (-) 2816 | -0.011498 |
| 2 2 1 2 | 14 1 2 1 | 29 57 | (+) 3613 | -0.006663 |
| 2 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | -0.011740 |
| 2 2 1 2 | 9 4 1 1 | 9 60 | (+) 3785 | -0.008418 |
| 1 2 2 2 | 7 4 1 1 | 37 60 | (+) 3813 | 0.006346 |
| 1 2 2 2 | 23 6 1 1 | 53 62 | (-) 3957 | -0.008066 |
| 4 2 3 2 | 1 5 1 1 | 59 61 | (+) 3899 | 0.011215 |
| 4 3 3 3 | 5 11 1 1 | 63 82 | (-) 5247 | 0.008066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.006110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4175 %
Double Excitation Contribution (+/-): 0.7916 % / 1.7908 %
||T1||/||T2|| : 6.1419
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 | | 0.318648 |
| 2 1 | 1 2 | 16 | | 0.382423 |
| 2 1 | 2 2 | 17 | | 0.795150 |
| 2 1 | 4 2 | 19 | | -0.212869 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032140
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2671575780 7.2697274987
2 0.3471988095 9.4477602016
3 0.3503112522 9.5324540773
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.438926631643085
@@ 3 2 -106.358885400143635
@@ 3 3 -106.355772957387614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2697 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6817 %
Double Excitation Contribution : 7.3183 %
||T1||/||T2|| : 3.5587
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 | | 0.865426 |
| 3 1 | 2 2 | 17 | | -0.395537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055670 |
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060857 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.057461 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.061617 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.064743 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.089845 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.059098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.192543
Printed all double excitations greater than 0.054105
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4478 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2528 %
Double Excitation Contribution : 6.7472 %
||T1||/||T2|| : 3.7176
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 | | 0.681693 |
| 1 3 | 2 1 | 38 | | -0.247433 |
| 1 3 | 3 1 | 39 | | 0.316076 |
| 3 1 | 1 2 | 16 | | -0.219815 |
| 3 1 | 2 2 | 17 | | -0.447222 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.057318 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.055025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9383
Printed all single excitations greater than 0.193135
Printed all double excitations greater than 0.051951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.5325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6564 %
Double Excitation Contribution : 7.3436 %
||T1||/||T2|| : 3.5521
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 | | 0.437449 |
| 1 3 | 3 1 | 39 | | 0.197705 |
| 3 1 | 1 2 | 16 | | 0.327191 |
| 3 1 | 2 2 | 17 | | 0.718625 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.068073 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | 0.055823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9283
Printed all single excitations greater than 0.192516
Printed all double excitations greater than 0.054198
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 37
Start vector guessed from diagonal
... selected element no. 17
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2661690106 7.2428272118
2 0.3446767322 9.3791309868
3 0.3486636425 9.4876203362
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.439915199027340
@@ 3 2 -106.361407477459437
@@ 3 3 -106.357420567107795
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2428 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3585 %
Double Excitation Contribution (+/-): 0.7931 % / 1.8485 %
||T1||/||T2|| : 6.0710
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 | | 0.879594 |
| 3 1 | 2 2 | 17 | | -0.416061 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.197341
Printed all double excitations greater than 0.032506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6669 %
Double Excitation Contribution (+/-): 0.6999 % / 1.6333 %
||T1||/||T2|| : 6.4700
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 | | 0.746061 |
| 1 3 | 2 1 | 38 | | -0.289022 |
| 1 3 | 3 1 | 39 | | 0.350057 |
| 1 3 | 4 1 | 40 | | -0.216012 |
| 3 1 | 2 2 | 17 | | -0.329676 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | (-) 1350 | -0.006338 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | (+) 1363 | -0.010068 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | (+) 1365 | 0.006248 |
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | -0.015733 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.010922 |
| 3 1 1 1 | 11 23 2 1 | 26 23 | (-) 1434 | 0.010105 |
| 3 1 1 1 | 12 23 2 1 | 27 23 | (-) 1435 | 0.007941 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | (-) 1436 | -0.011404 |
| 3 1 1 1 | 2 5 2 2 | 17 33 | (-) 2065 | 0.006707 |
| 3 1 1 1 | 8 17 2 2 | 23 45 | (-) 2839 | 0.008066 |
| 3 1 1 1 | 13 21 2 2 | 28 49 | (-) 3100 | 0.006844 |
| 3 1 1 1 | 15 21 2 2 | 30 49 | (-) 3102 | 0.007291 |
| 3 1 1 1 | 2 22 1 2 | 2 50 | (-) 3138 | -0.013044 |
| 3 1 1 1 | 3 22 1 2 | 3 50 | (-) 3139 | 0.007191 |
| 3 1 1 1 | 4 22 1 2 | 4 50 | (-) 3140 | 0.011444 |
| 3 1 1 1 | 2 22 2 2 | 17 50 | (-) 3153 | 0.011346 |
| 3 1 1 1 | 3 22 2 2 | 18 50 | (-) 3154 | -0.023251 |
| 3 1 1 1 | 4 22 2 2 | 19 50 | (-) 3155 | -0.017274 |
| 3 1 1 1 | 5 22 2 2 | 20 50 | (-) 3156 | 0.026509 |
| 3 1 1 1 | 8 22 2 2 | 23 50 | (-) 3159 | 0.011417 |
| 3 1 1 1 | 9 22 2 2 | 24 50 | (-) 3160 | -0.020861 |
| 3 1 1 1 | 10 22 2 2 | 25 50 | (-) 3161 | -0.012737 |
| 3 1 1 1 | 11 23 1 2 | 11 51 | (+) 3211 | 0.009126 |
| 3 1 1 1 | 11 23 1 2 | 11 51 | (-) 3211 | 0.006134 |
| 3 1 1 1 | 1 23 2 2 | 16 51 | (-) 3216 | -0.010764 |
| 3 1 1 1 | 7 23 2 2 | 22 51 | (-) 3222 | 0.007129 |
| 3 1 1 1 | 4 25 1 2 | 4 53 | (-) 3332 | -0.010241 |
| 3 1 1 1 | 13 25 1 2 | 13 53 | (-) 3341 | -0.010319 |
| 3 1 1 1 | 14 25 1 2 | 14 53 | (-) 3342 | -0.007190 |
| 3 1 1 1 | 15 25 1 2 | 15 53 | (-) 3343 | 0.013223 |
| 3 1 1 1 | 4 25 2 2 | 19 53 | (-) 3347 | -0.011498 |
| 3 1 1 1 | 7 26 2 2 | 22 54 | (-) 3414 | -0.006130 |
| 3 1 1 1 | 7 28 1 2 | 7 56 | (+) 3527 | 0.006242 |
| 4 1 2 1 | 2 23 1 1 | 32 23 | (-) 1440 | 0.009005 |
| 4 1 2 1 | 2 21 1 2 | 32 49 | (-) 3104 | 0.009908 |
| 4 1 2 1 | 2 22 1 2 | 32 50 | (-) 3168 | 0.011683 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | (-) 3169 | -0.025417 |
| 4 1 2 1 | 4 22 1 2 | 34 50 | (-) 3170 | -0.019860 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.029303 |
| 4 1 2 1 | 3 24 1 2 | 33 52 | (+) 3297 | -0.007363 |
| 4 1 2 1 | 3 24 1 2 | 33 52 | (-) 3297 | -0.009590 |
| 4 1 2 1 | 5 24 1 2 | 35 52 | (-) 3299 | -0.010404 |
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.027438 |
| 4 1 2 1 | 6 28 1 2 | 36 56 | (+) 3556 | -0.009862 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | -0.010332 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.006251 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.013720 |
| 1 1 3 1 | 26 22 1 1 | 62 22 | (-) 1406 | -0.009770 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | (-) 1407 | 0.008970 |
| 1 1 3 1 | 4 23 1 1 | 40 23 | (-) 1448 | -0.006441 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | (-) 1449 | 0.011120 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (+) 1450 | -0.009019 |
| 1 1 3 1 | 6 23 1 1 | 42 23 | (-) 1450 | 0.007653 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (+) 1451 | 0.009152 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | (-) 1451 | -0.012381 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (+) 1455 | -0.008615 |
| 1 1 3 1 | 11 23 1 1 | 47 23 | (-) 1455 | 0.008887 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (+) 1456 | -0.006170 |
| 1 1 3 1 | 12 23 1 1 | 48 23 | (-) 1456 | 0.006126 |
| 1 1 3 1 | 1 21 1 2 | 37 49 | (-) 3109 | -0.009906 |
| 1 1 3 1 | 3 21 1 2 | 39 49 | (-) 3111 | -0.008767 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | -0.022387 |
| 1 1 3 1 | 18 21 1 2 | 54 49 | (-) 3126 | 0.016283 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | (-) 3127 | -0.018874 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.029607 |
| 1 1 3 1 | 23 21 1 2 | 59 49 | (-) 3131 | 0.012671 |
| 1 1 3 1 | 24 21 1 2 | 60 49 | (-) 3132 | -0.009094 |
| 1 1 3 1 | 28 21 1 2 | 64 49 | (-) 3136 | -0.020346 |
| 1 1 3 1 | 2 22 1 2 | 38 50 | (-) 3174 | 0.012711 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | -0.023869 |
| 1 1 3 1 | 4 22 1 2 | 40 50 | (-) 3176 | -0.014323 |
| 1 1 3 1 | 4 23 1 2 | 40 51 | (-) 3240 | 0.007935 |
| 1 1 3 1 | 5 23 1 2 | 41 51 | (-) 3241 | 0.006702 |
| 1 1 3 1 | 6 23 1 2 | 42 51 | (-) 3242 | -0.009089 |
| 1 1 3 1 | 10 23 1 2 | 46 51 | (-) 3246 | 0.007365 |
| 1 1 3 1 | 19 23 1 2 | 55 51 | (-) 3255 | 0.008511 |
| 1 1 3 1 | 20 23 1 2 | 56 51 | (-) 3256 | 0.007359 |
| 1 1 3 1 | 21 23 1 2 | 57 51 | (-) 3257 | -0.009937 |
| 1 1 3 1 | 25 23 1 2 | 61 51 | (-) 3261 | 0.008521 |
| 1 1 3 1 | 2 24 1 2 | 38 52 | (-) 3302 | 0.010592 |
| 1 1 3 1 | 3 24 1 2 | 39 52 | (-) 3303 | 0.008000 |
| 1 1 3 1 | 8 24 1 2 | 44 52 | (-) 3308 | -0.009255 |
| 1 1 3 1 | 26 24 1 2 | 62 52 | (-) 3326 | -0.010170 |
| 1 1 3 1 | 28 24 1 2 | 64 52 | (-) 3328 | 0.012899 |
| 1 1 3 1 | 1 28 1 2 | 37 56 | (+) 3557 | 0.009896 |
| 3 2 1 2 | 15 3 1 1 | 15 59 | (+) 3727 | -0.007708 |
| 3 2 1 2 | 4 11 2 1 | 19 67 | (+) 4243 | -0.011740 |
| 3 2 1 2 | 13 12 1 1 | 13 68 | (+) 4301 | -0.008418 |
| 4 2 2 2 | 3 9 1 1 | 33 65 | (+) 4129 | -0.006663 |
| 1 2 3 2 | 21 1 1 1 | 57 57 | (+) 3641 | 0.009606 |
| 1 2 3 2 | 15 2 1 1 | 51 58 | (+) 3699 | 0.009213 |
| 1 2 3 2 | 3 8 1 1 | 39 64 | (+) 4071 | -0.019843 |
| 1 2 3 2 | 4 8 1 1 | 40 64 | (+) 4072 | 0.007289 |
| 1 2 3 2 | 5 8 1 1 | 41 64 | (+) 4073 | -0.009004 |
| 1 2 3 2 | 5 12 1 1 | 41 68 | (+) 4329 | 0.006346 |
| 1 2 3 2 | 27 13 1 1 | 63 69 | (+) 4415 | 0.011215 |
| 1 2 3 2 | 21 14 1 1 | 57 70 | (-) 4473 | 0.008066 |
| 4 2 1 1 | 3 6 2 2 | 9 21 | (+) 6353 | 0.009072 |
| 4 2 1 1 | 4 6 2 2 | 10 21 | (+) 6354 | 0.007301 |
| 4 2 1 1 | 5 6 2 2 | 11 21 | (+) 6355 | -0.010254 |
| 3 2 2 1 | 3 6 1 2 | 15 21 | (+) 6359 | 0.008277 |
| 4 1 1 2 | 1 22 1 1 | 1 52 | (+) 7647 | 0.010718 |
| 4 1 1 2 | 3 25 1 1 | 3 55 | (+) 7775 | -0.011824 |
| 3 1 2 2 | 5 14 1 1 | 17 44 | (+) 7327 | -0.019856 |
| 3 1 2 2 | 6 14 1 1 | 18 44 | (+) 7328 | 0.006241 |
| 3 1 2 2 | 7 14 1 1 | 19 44 | (+) 7329 | -0.007689 |
| 3 1 2 2 | 7 17 1 1 | 19 47 | (+) 7455 | 0.023467 |
| 3 1 2 2 | 8 17 1 1 | 20 47 | (+) 7456 | -0.007707 |
| 3 1 2 2 | 9 17 1 1 | 21 47 | (+) 7457 | 0.010623 |
| 3 1 2 2 | 11 23 1 1 | 23 53 | (+) 7711 | -0.019314 |
| 3 1 2 2 | 12 23 1 1 | 24 53 | (+) 7712 | 0.006785 |
| 3 1 2 2 | 13 23 1 1 | 25 53 | (+) 7713 | -0.009451 |
| 2 1 3 2 | 10 12 1 1 | 37 42 | (+) 7263 | 0.009564 |
| 2 1 3 2 | 12 15 1 1 | 39 45 | (+) 7391 | -0.015836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.197653
Printed all double excitations greater than 0.006110
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4876 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4175 %
Double Excitation Contribution (+/-): 0.7916 % / 1.7908 %
||T1||/||T2|| : 6.1419
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 | | 0.318648 |
| 3 1 | 1 2 | 16 | | 0.382423 |
| 3 1 | 2 2 | 17 | | 0.795150 |
| 3 1 | 4 2 | 19 | | -0.212869 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.037726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.197401
Printed all double excitations greater than 0.032140
*******************************************************************************
--------------------------
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. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4068973895 11.0722411984
2 0.4175406568 11.3618592366
3 0.4188572506 11.3976855752
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.299186820158795
@@ 4 2 -106.288543552769084
@@ 4 3 -106.287226959011676
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0722 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9500 %
Double Excitation Contribution : 7.0500 %
||T1||/||T2|| : 3.6310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.958703 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.091250 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.063600 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.059516 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.066998 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.053321 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.065333 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.059516 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.066998 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.053321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.192821
Printed all double excitations greater than 0.053104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0994 %
Double Excitation Contribution : 6.9006 %
||T1||/||T2|| : 3.6731
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 | | 0.613697 |
| 2 3 | 2 1 | 29 | | -0.277899 |
| 3 2 | 1 1 | 13 | | 0.613697 |
| 3 2 | 2 1 | 14 | | -0.277899 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054996 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054996 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.192976
Printed all double excitations greater than 0.052538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2298 %
Double Excitation Contribution : 6.7702 %
||T1||/||T2|| : 3.7109
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 | | -0.616368 |
| 2 3 | 2 1 | 29 | | 0.274204 |
| 3 2 | 1 1 | 13 | | 0.616368 |
| 3 2 | 2 1 | 14 | | -0.274204 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.055318 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.055318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.193111
Printed all double excitations greater than 0.052039
*******************************************************************************
--------------------------
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. 7
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4074295395 11.0867217375
2 0.4156350961 11.3100062911
3 0.4186500959 11.3920486103
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.298654670122190
@@ 4 2 -106.290449113509922
@@ 4 3 -106.287434113667260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3667 %
Double Excitation Contribution (+/-): 0.8169 % / 1.8164 %
||T1||/||T2|| : 6.0807
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.979720 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.046644 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.032501 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.034252 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.034252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.197349
Printed all double excitations greater than 0.032455
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3100 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4458 %
Double Excitation Contribution (+/-): 0.8554 % / 1.6988 %
||T1||/||T2|| : 6.1766
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 | | 0.617255 |
| 2 3 | 2 1 | 29 | | -0.297642 |
| 3 2 | 1 1 | 13 | | 0.617255 |
| 3 2 | 2 1 | 14 | | -0.297642 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006690 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.006813 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006813 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006690 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.017504 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.019654 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014227 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015742 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011959 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019391 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.012687 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.009312 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.006747 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010898 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008886 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.012381 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.013828 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025643 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027549 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.007619 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.008757 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007117 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007525 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.016365 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.017199 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.006419 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009923 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011134 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.008592 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.009102 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014552 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.019442 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.014311 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.016185 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019464 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021424 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010462 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010990 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.015895 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.016882 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.010763 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.011306 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.006424 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.008180 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.006824 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009372 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010018 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007094 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007425 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007789 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008201 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009888 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007848 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007782 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.008071 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008353 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008303 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007040 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007215 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.008071 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008353 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.008303 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.007040 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.007215 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010551 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021999 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.018294 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024470 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008607 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.017504 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.019654 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014227 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015742 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.012381 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.013828 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025643 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027549 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.007619 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.008757 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007117 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007525 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.016365 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.017199 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006419 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.009923 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011134 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021999 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018294 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024470 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011959 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019391 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012687 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.006424 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.008180 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.006824 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009372 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010018 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007094 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007425 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008607 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006747 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010898 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008886 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.008592 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009102 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009312 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019442 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016185 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021424 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010990 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.016882 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011306 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010551 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014552 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007789 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009888 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007782 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014311 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019464 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008201 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010462 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.015895 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007848 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.010763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.197429
Printed all double excitations greater than 0.006393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3396 %
Double Excitation Contribution (+/-): 0.8895 % / 1.7709 %
||T1||/||T2|| : 6.0488
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 | | 0.629101 |
| 2 3 | 2 1 | 29 | | -0.281399 |
| 3 2 | 1 1 | 13 | | -0.629101 |
| 3 2 | 2 1 | 14 | | 0.281399 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006833 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.006833 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.006833 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006833 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.018006 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.020165 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.014635 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016154 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012244 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019831 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.012972 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009741 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.006707 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010619 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008487 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.012733 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.014161 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.026303 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.028221 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.007815 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.008946 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.007207 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007701 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016738 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017583 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.006575 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010135 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011385 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.008780 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.009298 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.015314 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.020099 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.014953 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.016645 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.020213 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021910 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010891 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.011225 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.016359 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.017176 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.011049 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.011522 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.007851 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.006569 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.008922 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009483 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006746 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007050 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007848 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008284 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009556 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007729 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007232 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.008247 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.008536 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.008485 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007189 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007369 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.008247 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008536 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.008485 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.007189 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.007369 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.012277 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.023122 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018891 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025141 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.009363 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018006 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.020165 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014635 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016154 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.012733 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014161 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.026303 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.028221 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.007815 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.008946 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | 0.007207 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | -0.007701 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.016738 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.017583 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.006575 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.010135 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.011385 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.023122 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018891 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025141 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012244 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019831 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012972 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.007851 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.006569 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008922 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009483 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006746 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007050 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.009363 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006707 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010619 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008487 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.008780 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.009298 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009741 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.020099 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.016645 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021910 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.011225 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.017176 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.011522 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.012277 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.015314 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007848 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009556 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007232 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.014953 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.020213 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008284 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.010891 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.016359 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007729 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.011049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.197322
Printed all double excitations greater than 0.006524
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.7060842096106654
Iter. 1: Coupled cluster CCSD energy : -106.6979379019876291
Iter. 2: Coupled cluster CCSD energy : -106.7003219768516402
Iter. 3: Coupled cluster CCSD energy : -106.7015862423363330
Iter. 4: Coupled cluster CCSD energy : -106.7014281872516079
Iter. 5: Coupled cluster CCSD energy : -106.7013424953867400
Iter. 6: Coupled cluster CCSD energy : -106.7013378765888234
Iter. 7: Coupled cluster CCSD energy : -106.7013307176544856
Iter. 8: Coupled cluster CCSD energy : -106.7013303811923919
Iter. 9: Coupled cluster CCSD energy : -106.7013323677059446
Iter. 10: Coupled cluster CCSD energy : -106.7013324189907877
Iter. 11: Coupled cluster CCSD energy : -106.7013326156671695
Iter. 12: Coupled cluster CCSD energy : -106.7013327020409292
Iter. 13: Coupled cluster CCSD energy : -106.7013326881082094
Iter. 14: Coupled cluster CCSD energy : -106.7013326595796485
Iter. 15: Coupled cluster CCSD energy : -106.7013326549963779
CCSD energy converged to within 0.10D-07 is -106.701332654996
Final 2-norm of the CC vector function: 1.34188773D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7060842096
Total CCSD energy: -106.7013326550
+--------------------------------------------+
! 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 0.2255473817 6.1374564605
2 0.3072978036 8.3619986001
3 0.3590780136 9.7710097893
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.475785273313562
@@ 1 2 -106.394034851415071
@@ 1 3 -106.342254641399549
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1375 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4243 %
Double Excitation Contribution : 4.5757 %
||T1||/||T2|| : 4.5667
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 | | 0.789465 |
| 1 1 | 2 2 | 30 | | -0.291402 |
| 1 1 | 3 2 | 31 | | 0.407920 |
| 1 1 | 4 2 | 32 | | -0.227897 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.055360 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.047617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5855 %
Double Excitation Contribution : 4.4145 %
||T1||/||T2|| : 4.6532
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 | | 0.220702 |
| 1 1 | 2 2 | 30 | | 0.836669 |
| 1 1 | 3 2 | 31 | | 0.313743 |
| 1 1 | 4 2 | 32 | | 0.244027 |
| 1 1 | 6 2 | 34 | | 0.201254 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.070436 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.050798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195536
Printed all double excitations greater than 0.042022
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6313 %
Double Excitation Contribution : 4.3687 %
||T1||/||T2|| : 4.6787
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 | | -0.528825 |
| 1 1 | 3 2 | 31 | | 0.757993 |
| 1 1 | 4 2 | 32 | | -0.222390 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.052789 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.046675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9532
Printed all single excitations greater than 0.195583
Printed all double excitations greater than 0.041803
--------------------------
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 0.2151886549 5.8555811673
2 0.3015350817 8.2051869611
3 0.3565885326 9.7032675650
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.486144000051212
@@ 1 2 -106.399797573288680
@@ 1 3 -106.344744122413942
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5975 %
Double Excitation Contribution (+/-): 0.3835 % / 1.0190 %
||T1||/||T2|| : 8.3846
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 | | 0.778825 |
| 1 1 | 2 2 | 30 | | -0.321017 |
| 1 1 | 3 2 | 31 | | 0.425124 |
| 1 1 | 4 2 | 32 | | -0.242073 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.025039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5336 %
Double Excitation Contribution (+/-): 0.3958 % / 1.0706 %
||T1||/||T2|| : 8.1972
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 | | 0.246798 |
| 1 1 | 2 2 | 30 | | 0.815120 |
| 1 1 | 3 2 | 31 | | 0.341699 |
| 1 1 | 4 2 | 32 | | 0.247438 |
| 1 1 | 6 2 | 34 | | 0.262981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.026216 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | 0.024333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198528
Printed all double excitations greater than 0.024219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4677 %
Double Excitation Contribution (+/-): 0.4113 % / 1.1211 %
||T1||/||T2|| : 8.0163
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 | | -0.561648 |
| 1 1 | 3 2 | 31 | | 0.749755 |
| 1 1 | 4 2 | 32 | | -0.220499 |
| 1 1 | 7 2 | 35 | | -0.200408 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.025875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.198462
Printed all double excitations greater than 0.024757
*******************************************************************************
--------------------------
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 0.2989807228 8.1356793193
2 0.3721097358 10.1256209889
3 0.3832324480 10.4282853831
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.402351932203473
@@ 2 2 -106.329222919205392
@@ 2 3 -106.318100207040189
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6063 %
Double Excitation Contribution : 4.3937 %
||T1||/||T2|| : 4.6647
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 | | 0.835013 |
| 2 1 | 2 2 | 17 | | -0.467919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.043167 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.042144 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.060100 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.050082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5199 %
Double Excitation Contribution : 4.4801 %
||T1||/||T2|| : 4.6174
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 | | 0.772807 |
| 1 2 | 2 1 | 32 | | -0.316268 |
| 1 2 | 3 1 | 33 | | 0.384137 |
| 1 2 | 4 1 | 34 | | -0.234444 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.054129 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.048864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5849 %
Double Excitation Contribution : 4.4151 %
||T1||/||T2|| : 4.6529
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 | | 0.474259 |
| 2 1 | 2 2 | 17 | | 0.798186 |
| 2 1 | 4 2 | 19 | | -0.238748 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.054963 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.047188 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.044059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042024
*******************************************************************************
--------------------------
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 0.2968011792 8.0763709200
2 0.3665392731 9.9740409872
3 0.3808431679 10.3632697642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.404531475839221
@@ 2 2 -106.334793381938610
@@ 2 3 -106.320489487142225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5348 %
Double Excitation Contribution (+/-): 0.3732 % / 1.0920 %
||T1||/||T2|| : 8.2006
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 | | 0.834056 |
| 2 1 | 2 2 | 17 | | -0.490946 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.030004 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | -0.025066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6127 %
Double Excitation Contribution (+/-): 0.3377 % / 1.0496 %
||T1||/||T2|| : 8.4311
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 | | 0.774462 |
| 1 2 | 2 1 | 32 | | -0.342423 |
| 1 2 | 3 1 | 33 | | 0.393924 |
| 1 2 | 4 1 | 34 | | -0.270403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.025305 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | (-) 2644 | -0.023968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5135 %
Double Excitation Contribution (+/-): 0.3894 % / 1.0971 %
||T1||/||T2|| : 8.1407
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 | | 0.512717 |
| 2 1 | 2 2 | 17 | | 0.801862 |
| 2 1 | 4 2 | 19 | | -0.257919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.027659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024385
*******************************************************************************
--------------------------
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 0.2989807228 8.1356793193
2 0.3721097358 10.1256209889
3 0.3832324480 10.4282853831
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.402351932203473
@@ 3 2 -106.329222919205407
@@ 3 3 -106.318100207040203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1357 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6063 %
Double Excitation Contribution : 4.3937 %
||T1||/||T2|| : 4.6647
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 | | 0.835013 |
| 3 1 | 2 2 | 17 | | -0.467919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.042144 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.043167 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.060100 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.050082 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9623
Printed all single excitations greater than 0.195557
Printed all double excitations greater than 0.041922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5199 %
Double Excitation Contribution : 4.4801 %
||T1||/||T2|| : 4.6174
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 | | 0.772807 |
| 1 3 | 2 1 | 38 | | -0.316268 |
| 1 3 | 3 1 | 39 | | 0.384137 |
| 1 3 | 4 1 | 40 | | -0.234444 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.054129 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.048864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.195469
Printed all double excitations greater than 0.042333
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5849 %
Double Excitation Contribution : 4.4151 %
||T1||/||T2|| : 4.6529
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 | | 0.474259 |
| 3 1 | 2 2 | 17 | | 0.798186 |
| 3 1 | 4 2 | 19 | | -0.238748 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.054963 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.047188 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.044059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.195535
Printed all double excitations greater than 0.042024
*******************************************************************************
--------------------------
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 0.2968011792 8.0763709200
2 0.3665392731 9.9740409872
3 0.3808431679 10.3632697642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.404531475839221
@@ 3 2 -106.334793381938610
@@ 3 3 -106.320489487142225
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0764 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5348 %
Double Excitation Contribution (+/-): 0.3732 % / 1.0920 %
||T1||/||T2|| : 8.2006
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 | | 0.834056 |
| 3 1 | 2 2 | 17 | | -0.490946 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.030004 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | -0.025066 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198529
Printed all double excitations greater than 0.024209
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9740 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6127 %
Double Excitation Contribution (+/-): 0.3377 % / 1.0496 %
||T1||/||T2|| : 8.4311
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 | | 0.774462 |
| 1 3 | 2 1 | 38 | | -0.342423 |
| 1 3 | 3 1 | 39 | | 0.393924 |
| 1 3 | 4 1 | 40 | | -0.270403 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.025305 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | (-) 3175 | -0.023968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198608
Printed all double excitations greater than 0.023556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5135 %
Double Excitation Contribution (+/-): 0.3894 % / 1.0971 %
||T1||/||T2|| : 8.1407
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 | | 0.512717 |
| 3 1 | 2 2 | 17 | | 0.801862 |
| 3 1 | 4 2 | 19 | | -0.257919 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.027659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198508
Printed all double excitations greater than 0.024385
*******************************************************************************
--------------------------
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 0.4377713332 11.9123639425
2 0.4464129975 12.1475155919
3 0.4479943845 12.1905473203
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.263561321844051
@@ 4 2 -106.254919657474517
@@ 4 3 -106.253338270504088
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5760 %
Double Excitation Contribution : 4.4240 %
||T1||/||T2|| : 4.6480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.970061 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.067926 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.057892 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.050254 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.045358 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.050254 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.045358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.195526
Printed all double excitations greater than 0.042067
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6761 %
Double Excitation Contribution : 4.3239 %
||T1||/||T2|| : 4.7039
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 | | 0.591693 |
| 2 3 | 2 1 | 29 | | -0.327664 |
| 3 2 | 1 1 | 13 | | 0.591693 |
| 3 2 | 2 1 | 14 | | -0.327664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012132 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.012132 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014314 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014204 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | 0.014204 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | 0.014314 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.018311 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.016251 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020401 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035223 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.023083 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008856 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.012926 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.013888 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.022308 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.010045 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019885 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.011533 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.014212 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.033958 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.011128 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025842 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010487 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017466 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.014217 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025275 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.021619 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030768 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016973 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027196 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018322 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010338 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.008968 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.016647 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013655 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008994 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.009604 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.015875 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.011453 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018702 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015791 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.008973 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | -0.009282 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009810 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | -0.013813 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | 0.013671 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.011781 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009282 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009810 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013813 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.013671 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011781 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.014887 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.030345 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.026150 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038425 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.010110 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.018113 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | 0.018311 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | -0.016251 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | 0.014212 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.033958 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | -0.011128 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | 0.025842 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | 0.010487 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | 0.017466 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.030345 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.026150 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.038425 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | -0.020401 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.035223 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.023083 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008856 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | -0.010338 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | -0.008968 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.016647 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | -0.013655 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.010110 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.018113 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.013888 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.022308 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | 0.010045 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019885 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.011533 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | -0.014217 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.012926 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | -0.008994 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.025275 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.021619 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.030768 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | -0.016973 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027196 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.018322 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.014887 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.009604 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.015875 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.011453 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.018702 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015791 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | -0.008973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.195628
Printed all double excitations greater than 0.008318
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8398 %
Double Excitation Contribution : 4.1602 %
||T1||/||T2|| : 4.7997
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 | | -0.594709 |
| 2 3 | 2 1 | 29 | | 0.324842 |
| 3 2 | 1 1 | 13 | | 0.594709 |
| 3 2 | 2 1 | 14 | | -0.324842 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.012201 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | -0.012201 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014417 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014417 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014417 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014417 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.018421 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.016336 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.020413 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035226 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.023127 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008864 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.012796 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.012759 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021226 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009748 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019379 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.011281 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.014314 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.034143 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.011212 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.025968 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | 5169 | 0.010535 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.017560 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.014285 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.025154 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.021598 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.030822 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.017036 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027370 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.018449 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.010319 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.008187 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.008981 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.016526 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.013543 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.008929 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.009173 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.015189 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.011136 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.018268 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015787 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | 5294 | -0.008988 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009261 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | 0.009845 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.013842 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.013733 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | -0.011823 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009261 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009845 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.013842 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.013733 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.011823 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.012796 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.029251 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.025852 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.038185 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.015189 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.018421 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.016336 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.014314 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.034143 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.011212 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.025968 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | 6459 | -0.010535 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.017560 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | -0.029251 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | -0.025852 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | 0.038185 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.020413 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | -0.035226 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | -0.023127 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | -0.008864 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.010319 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.008187 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | 0.008981 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | -0.016526 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.013543 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | 0.015189 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | 0.012759 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | -0.021226 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009748 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | 0.019379 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | 0.011281 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.014285 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | 0.012796 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.008929 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | -0.025154 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | -0.021598 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | 0.030822 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.017036 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | -0.027370 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | -0.018449 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | 0.012796 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | -0.009173 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | 0.015189 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | 0.011136 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | -0.018268 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | 0.015787 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | 6569 | 0.008988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9759
Printed all single excitations greater than 0.195796
Printed all double excitations greater than 0.008159
*******************************************************************************
--------------------------
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 0.4380130577 11.9189416027
2 0.4428538496 12.0506662508
3 0.4475457108 12.1783382881
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.263319597273693
@@ 4 2 -106.258478805379596
@@ 4 3 -106.253786944196577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4632 %
Double Excitation Contribution (+/-): 0.4082 % / 1.1286 %
||T1||/||T2|| : 8.0044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.982425 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.034245 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.029186 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.025560 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.025560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.198457
Printed all double excitations greater than 0.024794
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6015 %
Double Excitation Contribution (+/-): 0.3670 % / 1.0314 %
||T1||/||T2|| : 8.3969
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 | | 0.583791 |
| 2 3 | 2 1 | 29 | | -0.349547 |
| 3 2 | 1 1 | 13 | | 0.583791 |
| 3 2 | 2 1 | 14 | | -0.349547 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.005975 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005975 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.006971 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007068 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007068 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.006971 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.007779 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.009106 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.006906 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.008062 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010019 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017357 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011387 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.004967 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.006830 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.011316 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | -0.005306 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010570 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.006198 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.006042 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.007066 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.014564 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.016783 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.005529 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.011115 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.012768 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | -0.005159 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.006982 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.008623 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.005975 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007022 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007515 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011596 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.008200 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.010334 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011969 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014894 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007122 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008312 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011002 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013364 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007623 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009020 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.005663 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.004877 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.007647 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.008994 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006394 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007347 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | 0.004836 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.006381 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.005358 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006329 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009250 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006912 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008300 |
| 3 1 2 1 | 10 1 1 2 | 22 29 | (-) 5294 | 0.004783 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.004836 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005591 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.006799 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006739 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.004857 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005809 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | 0.004836 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005591 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.006799 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006739 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.004857 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.005809 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.006207 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.014258 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.012630 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018731 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007967 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.007779 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.009106 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.006906 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.008062 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.006042 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.007066 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.014564 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.016783 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.005529 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011115 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.012768 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005159 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.006982 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008623 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014258 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.012630 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018731 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010019 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017357 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011387 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005663 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.004877 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007647 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008994 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006394 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.007347 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007967 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006830 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011316 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005306 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010570 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.006198 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.005975 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007022 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.004967 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | 0.004836 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011596 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.010334 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014894 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008312 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013364 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009020 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006207 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007515 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006381 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005358 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009250 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008300 |
| 2 2 3 2 | 10 3 1 1 | 37 59 | (-) 6569 | 0.004783 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.008200 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011969 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006329 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007122 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011002 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006912 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.004730
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5415 %
Double Excitation Contribution (+/-): 0.3805 % / 1.0780 %
||T1||/||T2|| : 8.2196
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 | | 0.601303 |
| 2 3 | 2 1 | 29 | | -0.331590 |
| 3 2 | 1 1 | 13 | | -0.601303 |
| 3 2 | 2 1 | 14 | | 0.331590 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.006179 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.006179 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007213 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007213 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007213 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007213 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.008032 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.009357 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.007133 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.008294 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.010365 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017934 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.011758 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.005206 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.006958 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.011184 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005101 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010162 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.005912 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.006242 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.007248 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.015013 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.017266 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.005667 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.011442 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.013131 |
| 3 1 2 1 | 11 26 1 1 | 23 26 | (-) 5169 | 0.005324 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007176 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.008877 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.006151 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007222 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.008055 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.012065 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.008695 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.010715 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012633 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.015355 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.007542 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008569 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011534 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013698 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007968 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.009257 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.005343 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007194 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.008441 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006028 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.006922 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.006296 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.005148 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006432 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008908 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006938 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007763 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | (-) 6424 | 0.004982 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.005768 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007013 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.006944 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.005005 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.005977 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | (-) 5134 | -0.004982 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005768 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007013 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006944 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.005005 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.005977 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.007484 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.015324 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.013239 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.019494 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | (-) 5271 | 0.004963 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008938 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.008032 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.009357 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.007133 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.008294 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.006242 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.007248 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015013 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.017266 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.005667 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.011442 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.013131 |
| 4 2 1 2 | 5 1 2 1 | 11 57 | (-) 6459 | -0.005324 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.007176 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.008877 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.015324 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.013239 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.019494 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.010365 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017934 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011758 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.005343 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007194 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.008441 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.006028 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.006922 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | (-) 6576 | -0.004963 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008938 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006958 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.011184 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | -0.005101 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010162 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.005912 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | -0.006151 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007222 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.005206 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.012065 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.010715 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.015355 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.008569 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013698 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009257 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.007484 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.008055 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.006296 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.005148 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008908 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007763 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.008695 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012633 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006432 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.007542 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011534 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006938 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.198536
Printed all double excitations greater than 0.004831
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 86
Number of t2 amplitudes : 8804
Total number of amplitudes in ccsd : 8890
Iter. 1: Coupled cluster RSTAR energy : -106.7013326549963779
Iter. 1: Coupled cluster CC3 energy : -106.7093204259360562
Iter. 2: Coupled cluster CC3 energy : -106.7088550043865354
Iter. 3: Coupled cluster CC3 energy : -106.7089549848035830
Iter. 4: Coupled cluster CC3 energy : -106.7090041654749371
Iter. 5: Coupled cluster CC3 energy : -106.7090139062442518
Iter. 6: Coupled cluster CC3 energy : -106.7090085798800629
Iter. 7: Coupled cluster CC3 energy : -106.7090111660780281
Iter. 8: Coupled cluster CC3 energy : -106.7090117304673527
Iter. 9: Coupled cluster CC3 energy : -106.7090114206187224
Iter. 10: Coupled cluster CC3 energy : -106.7090114822178037
Iter. 11: Coupled cluster CC3 energy : -106.7090114831832750
CC3 energy converged to within 0.10D-07 is -106.709011483183
Final 2-norm of the CC vector function: 6.80559971D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7013326550
Total CC3 energy: -106.7090114832
+--------------------------------------------+
! 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= 0.359078
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2237862384 6.0895333136
2 0.3064644699 8.3393224364
3 0.3582612614 9.7487848302
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.485225244797746
@@ 1 2 -106.402547013310240
@@ 1 3 -106.350750221832072
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6354 %
Double Excitation Contribution : 8.3646 %
||T1||/||T2|| : 3.3099
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 | | 0.773933 |
| 1 1 | 2 2 | 30 | | -0.280825 |
| 1 1 | 3 2 | 31 | | 0.405356 |
| 1 1 | 4 2 | 32 | | -0.217766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.064832 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.073163 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082941 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059009 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.057843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3172 %
Double Excitation Contribution : 7.6828 %
||T1||/||T2|| : 3.4664
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 | | 0.206887 |
| 1 1 | 2 2 | 30 | | 0.822207 |
| 1 1 | 3 2 | 31 | | 0.310489 |
| 1 1 | 4 2 | 32 | | 0.244140 |
| 1 1 | 6 2 | 34 | | 0.198969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.104265 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.061168 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.056005 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.056005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3364 %
Double Excitation Contribution : 7.6636 %
||T1||/||T2|| : 3.4711
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 | | -0.521539 |
| 1 1 | 3 2 | 31 | | 0.743268 |
| 1 1 | 4 2 | 32 | | -0.213819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.063121 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077333 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.055929 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.055386 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.055386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.192184
Printed all double excitations greater than 0.055366
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= 0.358261
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223786 6.089530
2 0.306463 8.339284
3 0.358260 9.748742
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.350751784010441
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6354 %
Double Excitation Contribution : 8.3646 %
||T1||/||T2|| : 3.3099
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 | | 0.773934 |
| 1 1 | 2 2 | 30 | | -0.280825 |
| 1 1 | 3 2 | 31 | | 0.405354 |
| 1 1 | 4 2 | 32 | | -0.217766 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.064832 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.073163 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082941 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.059009 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.059009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9555
Printed all single excitations greater than 0.191453
Printed all double excitations greater than 0.057843
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3172 %
Double Excitation Contribution : 7.6828 %
||T1||/||T2|| : 3.4664
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 | | 0.206888 |
| 1 1 | 2 2 | 30 | | 0.822208 |
| 1 1 | 3 2 | 31 | | 0.310486 |
| 1 1 | 4 2 | 32 | | 0.244141 |
| 1 1 | 6 2 | 34 | | 0.198969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.104265 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.061168 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.056005 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.056005 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.192164
Printed all double excitations greater than 0.055436
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3364 %
Double Excitation Contribution : 7.6636 %
||T1||/||T2|| : 3.4711
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 | | -0.521536 |
| 1 1 | 3 2 | 31 | | 0.743270 |
| 1 1 | 4 2 | 32 | | -0.213819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.063120 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077333 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | 0.055929 |
| 2 1 2 1 | 4 3 1 2 | 60 31 | 1801 | -0.055386 |
| 3 1 3 1 | 4 3 1 2 | 75 31 | 2806 | -0.055386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.192184
Printed all double excitations greater than 0.055366
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= 0.306463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223842 6.091048
2 0.306483 8.339829
Converged root to diff. -0.000020 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.402528396890403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7891 %
Double Excitation Contribution : 8.2109 %
||T1||/||T2|| : 3.3435
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 | | 0.774554 |
| 1 1 | 2 2 | 30 | | -0.281295 |
| 1 1 | 3 2 | 31 | | 0.405499 |
| 1 1 | 4 2 | 32 | | -0.218127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.063584 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.071805 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082004 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.058482 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.058482 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.191613
Printed all double excitations greater than 0.057309
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4385 %
Double Excitation Contribution : 7.5615 %
||T1||/||T2|| : 3.4964
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 | | 0.207298 |
| 1 1 | 2 2 | 30 | | 0.822722 |
| 1 1 | 3 2 | 31 | | 0.310761 |
| 1 1 | 4 2 | 32 | | 0.244156 |
| 1 1 | 6 2 | 34 | | 0.199018 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.103166 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | 0.060942 |
| 2 1 2 1 | 4 2 1 2 | 60 30 | 1800 | -0.055520 |
| 3 1 3 1 | 4 2 1 2 | 75 30 | 2805 | -0.055520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192290
Printed all double excitations greater than 0.054996
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223915 6.093024
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.485096953174420
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0056 %
Double Excitation Contribution : 7.9944 %
||T1||/||T2|| : 3.3925
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 | | 0.775403 |
| 1 1 | 2 2 | 30 | | -0.281733 |
| 1 1 | 3 2 | 31 | | 0.405807 |
| 1 1 | 4 2 | 32 | | -0.218763 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.061809 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | 0.069890 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.080648 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | 0.056911 |
| 2 1 2 1 | 4 1 1 2 | 60 29 | 1799 | -0.057712 |
| 3 1 3 1 | 4 1 1 2 | 75 29 | 2804 | -0.057712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.191839
Printed all double excitations greater than 0.056549
--------------------------
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= 0.356589
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2166736736 5.8959905813
2 0.3020038328 8.2179423280
3 0.3562852245 9.6950141332
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.492337809554968
@@ 1 2 -106.407007650354174
@@ 1 3 -106.352726258645106
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8960 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5774 %
Double Excitation Contribution (+/-): 0.7138 % / 1.7088 %
||T1||/||T2|| : 6.3465
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 | | 0.777290 |
| 1 1 | 2 2 | 30 | | -0.315512 |
| 1 1 | 3 2 | 31 | | 0.422976 |
| 1 1 | 4 2 | 32 | | -0.239126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3340 %
Double Excitation Contribution (+/-): 0.7564 % / 1.9096 %
||T1||/||T2|| : 6.0423
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 | | 0.237757 |
| 1 1 | 2 2 | 30 | | 0.814778 |
| 1 1 | 3 2 | 31 | | 0.333580 |
| 1 1 | 4 2 | 32 | | 0.250831 |
| 1 1 | 6 2 | 34 | | 0.257590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.034712 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.039317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6950 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1500 %
Double Excitation Contribution (+/-): 0.8055 % / 2.0445 %
||T1||/||T2|| : 5.8385
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 | | -0.552325 |
| 1 1 | 3 2 | 31 | | 0.748916 |
| 1 1 | 4 2 | 32 | | -0.218788 |
| 1 1 | 7 2 | 35 | | -0.200519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.040176 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033764
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= 0.356285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216671 5.895916
2 0.302001 8.217866
3 0.356282 9.694935
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.352729174085056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5774 %
Double Excitation Contribution (+/-): 0.7138 % / 1.7088 %
||T1||/||T2|| : 6.3465
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 | | 0.777291 |
| 1 1 | 2 2 | 30 | | -0.315510 |
| 1 1 | 3 2 | 31 | | 0.422975 |
| 1 1 | 4 2 | 32 | | -0.239125 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.197563
Printed all double excitations greater than 0.031130
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2179 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3340 %
Double Excitation Contribution (+/-): 0.7564 % / 1.9096 %
||T1||/||T2|| : 6.0423
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 | | 0.237756 |
| 1 1 | 2 2 | 30 | | 0.814779 |
| 1 1 | 3 2 | 31 | | 0.333579 |
| 1 1 | 4 2 | 32 | | 0.250832 |
| 1 1 | 6 2 | 34 | | 0.257590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.034712 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.039317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.197316
Printed all double excitations greater than 0.032656
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1500 %
Double Excitation Contribution (+/-): 0.8055 % / 2.0445 %
||T1||/||T2|| : 5.8385
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 | | -0.552324 |
| 1 1 | 3 2 | 31 | | 0.748917 |
| 1 1 | 4 2 | 32 | | -0.218788 |
| 1 1 | 7 2 | 35 | | -0.200519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | -0.040176 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039046 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197129
Printed all double excitations greater than 0.033764
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= 0.302001
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216607 5.894187
2 0.301978 8.217241
Converged root to diff. 0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.407033434928081
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6148 %
Double Excitation Contribution (+/-): 0.7010 % / 1.6842 %
||T1||/||T2|| : 6.3973
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 | | 0.777410 |
| 1 1 | 2 2 | 30 | | -0.315724 |
| 1 1 | 3 2 | 31 | | 0.422982 |
| 1 1 | 4 2 | 32 | | -0.239183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.197600
Printed all double excitations greater than 0.030888
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3817 %
Double Excitation Contribution (+/-): 0.7421 % / 1.8762 %
||T1||/||T2|| : 6.0986
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 | | 0.238134 |
| 1 1 | 2 2 | 30 | | 0.814866 |
| 1 1 | 3 2 | 31 | | 0.333835 |
| 1 1 | 4 2 | 32 | | 0.250747 |
| 1 1 | 6 2 | 34 | | 0.257621 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | -0.033959 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.038883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.197364
Printed all double excitations greater than 0.032362
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.216607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.216512 5.891590
Converged root to diff. 0.000095 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.492499522252260
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6680 %
Double Excitation Contribution (+/-): 0.6829 % / 1.6491 %
||T1||/||T2|| : 6.4716
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 | | 0.777596 |
| 1 1 | 2 2 | 30 | | -0.315783 |
| 1 1 | 3 2 | 31 | | 0.423150 |
| 1 1 | 4 2 | 32 | | -0.239248 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.197654
Printed all double excitations greater than 0.030542
*******************************************************************************
--------------------------
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= 0.383232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2987276053 8.1287916424
2 0.3715728590 10.1110118278
3 0.3826504600 10.4124486863
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.410283877866433
@@ 2 2 -106.337438624200701
@@ 2 3 -106.326361023143193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2651 %
Double Excitation Contribution : 7.7349 %
||T1||/||T2|| : 3.4538
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 | | 0.819578 |
| 2 1 | 2 2 | 17 | | -0.461214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056788 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060945 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059926 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.057850 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.090362 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5815 %
Double Excitation Contribution : 7.4185 %
||T1||/||T2|| : 3.5327
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 | | 0.764886 |
| 1 2 | 2 1 | 32 | | -0.309109 |
| 1 2 | 3 1 | 33 | | 0.382449 |
| 1 2 | 4 1 | 34 | | -0.230230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.059071 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.069247 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.066784 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3229 %
Double Excitation Contribution : 7.6771 %
||T1||/||T2|| : 3.4678
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 | | 0.466999 |
| 2 1 | 2 2 | 17 | | 0.787283 |
| 2 1 | 4 2 | 19 | | -0.237578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056590 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.059983 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.055807 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | -0.057209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055415
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= 0.382650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298727 8.128779
2 0.371572 10.110996
3 0.382650 10.412432
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.326361624471332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2651 %
Double Excitation Contribution : 7.7349 %
||T1||/||T2|| : 3.4538
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 | | 0.819578 |
| 2 1 | 2 2 | 17 | | -0.461214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056788 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060945 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059926 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.057850 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.090362 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5815 %
Double Excitation Contribution : 7.4185 %
||T1||/||T2|| : 3.5327
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 | | 0.764885 |
| 1 2 | 2 1 | 32 | | -0.309109 |
| 1 2 | 3 1 | 33 | | 0.382448 |
| 1 2 | 4 1 | 34 | | -0.230230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.059071 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.069247 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.066783 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3229 %
Double Excitation Contribution : 7.6771 %
||T1||/||T2|| : 3.4678
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 | | 0.466996 |
| 2 1 | 2 2 | 17 | | 0.787283 |
| 2 1 | 4 2 | 19 | | -0.237578 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 |
| 2 1 1 1 | 11 23 2 1 | 26 23 | 1434 | 0.056590 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.059983 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.055807 |
| 1 1 2 1 | 13 23 1 1 | 43 23 | 1451 | -0.057209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055415
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= 0.371572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298730 8.128858
2 0.371574 10.111035
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.337437769176148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2938 %
Double Excitation Contribution : 7.7062 %
||T1||/||T2|| : 3.4607
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 | | 0.819729 |
| 2 1 | 2 2 | 17 | | -0.461255 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.056615 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060826 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059806 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.057587 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.090136 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6049 %
Double Excitation Contribution : 7.3951 %
||T1||/||T2|| : 3.5387
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 | | 0.764978 |
| 1 2 | 2 1 | 32 | | -0.309134 |
| 1 2 | 3 1 | 33 | | 0.382513 |
| 1 2 | 4 1 | 34 | | -0.230271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.058945 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.069159 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.066594 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.057036 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054388
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298740 8.129139
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.410271125962069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4632 %
Double Excitation Contribution : 7.5368 %
||T1||/||T2|| : 3.5026
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 | | 0.820613 |
| 2 1 | 2 2 | 17 | | -0.461490 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 22 1 1 | 4 22 | 1348 | 0.055626 |
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.060131 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.059103 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | 0.056011 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.088778 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | 0.060448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054907
*******************************************************************************
--------------------------
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= 0.380843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2969495844 8.0804092309
2 0.3672089742 9.9922644814
3 0.3807016281 10.3594182707
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.412061898827702
@@ 2 2 -106.341802509016915
@@ 2 3 -106.328309855114128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3365 %
Double Excitation Contribution (+/-): 0.6930 % / 1.9705 %
||T1||/||T2|| : 6.0452
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 | | 0.829712 |
| 2 1 | 2 2 | 17 | | -0.487210 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5880 %
Double Excitation Contribution (+/-): 0.6296 % / 1.7824 %
||T1||/||T2|| : 6.3608
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 | | 0.771446 |
| 1 2 | 2 1 | 32 | | -0.334441 |
| 1 2 | 3 1 | 33 | | 0.392850 |
| 1 2 | 4 1 | 34 | | -0.263692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032741 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.033014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3029 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9577 %
||T1||/||T2|| : 6.0064
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 | | 0.503102 |
| 2 1 | 2 2 | 17 | | 0.797432 |
| 2 1 | 4 2 | 19 | | -0.256970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032846
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= 0.380702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296948 8.080375
2 0.367208 9.992235
3 0.380700 10.359384
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.328311113364180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3365 %
Double Excitation Contribution (+/-): 0.6930 % / 1.9705 %
||T1||/||T2|| : 6.0452
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 | | 0.829713 |
| 2 1 | 2 2 | 17 | | -0.487208 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5880 %
Double Excitation Contribution (+/-): 0.6296 % / 1.7824 %
||T1||/||T2|| : 6.3608
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 | | 0.771446 |
| 1 2 | 2 1 | 32 | | -0.334441 |
| 1 2 | 3 1 | 33 | | 0.392850 |
| 1 2 | 4 1 | 34 | | -0.263692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032741 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.033014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3029 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9577 %
||T1||/||T2|| : 6.0064
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 | | 0.503100 |
| 2 1 | 2 2 | 17 | | 0.797433 |
| 2 1 | 4 2 | 19 | | -0.256971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032846
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= 0.367208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296950 8.080421
2 0.367200 9.992008
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.341811938899667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3488 %
Double Excitation Contribution (+/-): 0.6898 % / 1.9614 %
||T1||/||T2|| : 6.0596
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 | | 0.829791 |
| 2 1 | 2 2 | 17 | | -0.487206 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.045538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5981 %
Double Excitation Contribution (+/-): 0.6266 % / 1.7753 %
||T1||/||T2|| : 6.3745
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 | | 0.771488 |
| 1 2 | 2 1 | 32 | | -0.334438 |
| 1 2 | 3 1 | 33 | | 0.392880 |
| 1 2 | 4 1 | 34 | | -0.263730 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.032688 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.032904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030996
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296937 8.080073
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.412074268672498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4084 %
Double Excitation Contribution (+/-): 0.6746 % / 1.9171 %
||T1||/||T2|| : 6.1307
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 | | 0.830119 |
| 2 1 | 2 2 | 17 | | -0.487254 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.044853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032197
*******************************************************************************
--------------------------
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= 0.383232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2987276053 8.1287916424
2 0.3715728590 10.1110118278
3 0.3826504600 10.4124486863
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.410283877866433
@@ 3 2 -106.337438624200729
@@ 3 3 -106.326361023143207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2651 %
Double Excitation Contribution : 7.7349 %
||T1||/||T2|| : 3.4538
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 | | 0.819578 |
| 3 1 | 2 2 | 17 | | -0.461214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059926 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056788 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060945 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.057850 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.090362 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5815 %
Double Excitation Contribution : 7.4185 %
||T1||/||T2|| : 3.5327
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 | | 0.764886 |
| 1 3 | 2 1 | 38 | | -0.309109 |
| 1 3 | 3 1 | 39 | | 0.382449 |
| 1 3 | 4 1 | 40 | | -0.230230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057132 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.059071 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.069247 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.066784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3229 %
Double Excitation Contribution : 7.6771 %
||T1||/||T2|| : 3.4678
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 | | 0.466999 |
| 3 1 | 2 2 | 17 | | 0.787283 |
| 3 1 | 4 2 | 19 | | -0.237578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.057209 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.055807 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.056590 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.059983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055415
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= 0.382650
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298727 8.128779
2 0.371572 10.110996
3 0.382650 10.412432
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.326361624471332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2651 %
Double Excitation Contribution : 7.7349 %
||T1||/||T2|| : 3.4538
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 | | 0.819578 |
| 3 1 | 2 2 | 17 | | -0.461214 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059926 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056788 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060945 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.057850 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.090362 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060812 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.192109
Printed all double excitations greater than 0.055623
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5815 %
Double Excitation Contribution : 7.4185 %
||T1||/||T2|| : 3.5327
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 | | 0.764885 |
| 1 3 | 2 1 | 38 | | -0.309109 |
| 1 3 | 3 1 | 39 | | 0.382448 |
| 1 3 | 4 1 | 40 | | -0.230230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057131 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.059071 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.069247 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.066783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9465
Printed all single excitations greater than 0.192439
Printed all double excitations greater than 0.054474
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3229 %
Double Excitation Contribution : 7.6771 %
||T1||/||T2|| : 3.4678
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 | | 0.466996 |
| 3 1 | 2 2 | 17 | | 0.787283 |
| 3 1 | 4 2 | 19 | | -0.237578 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.080361 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | 0.056771 |
| 3 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.057209 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.055807 |
| 1 1 3 1 | 5 23 1 1 | 41 23 | 1449 | 0.056590 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.059983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.192170
Printed all double excitations greater than 0.055415
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= 0.371572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298730 8.128858
2 0.371574 10.111035
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.337437769176177
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2938 %
Double Excitation Contribution : 7.7062 %
||T1||/||T2|| : 3.4607
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 | | 0.819729 |
| 3 1 | 2 2 | 17 | | -0.461255 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059806 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.056615 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060826 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.057587 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.090136 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.192139
Printed all double excitations greater than 0.055520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1110 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6049 %
Double Excitation Contribution : 7.3951 %
||T1||/||T2|| : 3.5387
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 | | 0.764978 |
| 1 3 | 2 1 | 38 | | -0.309134 |
| 1 3 | 3 1 | 39 | | 0.382513 |
| 1 3 | 4 1 | 40 | | -0.230271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.057036 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.058945 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.069159 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.066594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9466
Printed all single excitations greater than 0.192463
Printed all double excitations greater than 0.054388
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.298730
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.298740 8.129139
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.410271125962069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4632 %
Double Excitation Contribution : 7.5368 %
||T1||/||T2|| : 3.5026
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 | | 0.820613 |
| 3 1 | 2 2 | 17 | | -0.461490 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.059103 |
| 3 1 1 1 | 4 22 2 1 | 19 22 | 1363 | 0.055626 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.060131 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | 0.056011 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.088778 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | 0.060448 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.192316
Printed all double excitations greater than 0.054907
*******************************************************************************
--------------------------
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= 0.380843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2969495844 8.0804092309
2 0.3672089742 9.9922644814
3 0.3807016281 10.3594182707
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.412061898827702
@@ 3 2 -106.341802509016929
@@ 3 3 -106.328309855114128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3365 %
Double Excitation Contribution (+/-): 0.6930 % / 1.9705 %
||T1||/||T2|| : 6.0452
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 | | 0.829712 |
| 3 1 | 2 2 | 17 | | -0.487210 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5880 %
Double Excitation Contribution (+/-): 0.6296 % / 1.7824 %
||T1||/||T2|| : 6.3608
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 | | 0.771446 |
| 1 3 | 2 1 | 38 | | -0.334441 |
| 1 3 | 3 1 | 39 | | 0.392850 |
| 1 3 | 4 1 | 40 | | -0.263692 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032741 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.033014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3029 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9577 %
||T1||/||T2|| : 6.0064
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 | | 0.503102 |
| 3 1 | 2 2 | 17 | | 0.797432 |
| 3 1 | 4 2 | 19 | | -0.256970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032846
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= 0.380702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296948 8.080375
2 0.367208 9.992235
3 0.380700 10.359384
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.328311113364180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3365 %
Double Excitation Contribution (+/-): 0.6930 % / 1.9705 %
||T1||/||T2|| : 6.0452
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 | | 0.829713 |
| 3 1 | 2 2 | 17 | | -0.487208 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197319
Printed all double excitations greater than 0.032640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9922 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5880 %
Double Excitation Contribution (+/-): 0.6296 % / 1.7824 %
||T1||/||T2|| : 6.3608
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 | | 0.771446 |
| 1 3 | 2 1 | 38 | | -0.334441 |
| 1 3 | 3 1 | 39 | | 0.392850 |
| 1 3 | 4 1 | 40 | | -0.263692 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032741 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.033014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.197573
Printed all double excitations greater than 0.031061
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3029 %
Double Excitation Contribution (+/-): 0.7394 % / 1.9577 %
||T1||/||T2|| : 6.0064
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 | | 0.503100 |
| 3 1 | 2 2 | 17 | | 0.797433 |
| 3 1 | 4 2 | 19 | | -0.256971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.040724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.197284
Printed all double excitations greater than 0.032846
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= 0.367208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296950 8.080421
2 0.367200 9.992008
Converged root to diff. 0.000008 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.341811938899696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3488 %
Double Excitation Contribution (+/-): 0.6898 % / 1.9614 %
||T1||/||T2|| : 6.0596
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 | | 0.829791 |
| 3 1 | 2 2 | 17 | | -0.487206 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.045538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.197331
Printed all double excitations greater than 0.032565
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9920 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5981 %
Double Excitation Contribution (+/-): 0.6266 % / 1.7753 %
||T1||/||T2|| : 6.3745
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 | | 0.771488 |
| 1 3 | 2 1 | 38 | | -0.334438 |
| 1 3 | 3 1 | 39 | | 0.392880 |
| 1 3 | 4 1 | 40 | | -0.263730 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.032688 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.032904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.197584
Printed all double excitations greater than 0.030996
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.296950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.296937 8.080073
Converged root to diff. 0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.412074268672498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0801 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4084 %
Double Excitation Contribution (+/-): 0.6746 % / 1.9171 %
||T1||/||T2|| : 6.1307
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 | | 0.830119 |
| 3 1 | 2 2 | 17 | | -0.487254 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.044853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032197
*******************************************************************************
--------------------------
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= 0.447994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4372667351 11.8986331298
2 0.4459566918 12.1350988808
3 0.4475723345 12.1790627548
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.271744748129635
@@ 4 2 -106.263054791409886
@@ 4 3 -106.261439148719958
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3019 %
Double Excitation Contribution : 7.6981 %
||T1||/||T2|| : 3.4627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.952737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100802 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069875 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062468 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069922 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.064140 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.055519 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062468 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7081 %
Double Excitation Contribution : 7.2919 %
||T1||/||T2|| : 3.5657
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 | | 0.581357 |
| 2 3 | 2 1 | 29 | | -0.323244 |
| 3 2 | 1 1 | 13 | | 0.581357 |
| 3 2 | 2 1 | 14 | | -0.323244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054815 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192570
Printed all double excitations greater than 0.054007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8589 %
Double Excitation Contribution : 7.1411 %
||T1||/||T2|| : 3.6060
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 | | -0.585329 |
| 2 3 | 2 1 | 29 | | 0.320359 |
| 3 2 | 1 1 | 13 | | 0.585329 |
| 3 2 | 2 1 | 14 | | -0.320359 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.055211 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.055211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.192727
Printed all double excitations greater than 0.053446
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= 0.447572
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437266 11.898617
2 0.445956 12.135083
3 0.447572 12.179046
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.261439777990049
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3019 %
Double Excitation Contribution : 7.6981 %
||T1||/||T2|| : 3.4627
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.952737 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100802 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069875 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062468 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069922 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.064140 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.055519 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062468 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192148
Printed all double excitations greater than 0.055491
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7081 %
Double Excitation Contribution : 7.2919 %
||T1||/||T2|| : 3.5657
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 | | 0.581357 |
| 2 3 | 2 1 | 29 | | -0.323244 |
| 3 2 | 1 1 | 13 | | 0.581357 |
| 3 2 | 2 1 | 14 | | -0.323244 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054815 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192570
Printed all double excitations greater than 0.054007
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8589 %
Double Excitation Contribution : 7.1411 %
||T1||/||T2|| : 3.6060
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 | | -0.585329 |
| 2 3 | 2 1 | 29 | | 0.320359 |
| 3 2 | 1 1 | 13 | | 0.585329 |
| 3 2 | 2 1 | 14 | | -0.320359 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.055211 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | 0.055211 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.192727
Printed all double excitations greater than 0.053446
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= 0.445956
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437269 11.898682
2 0.445958 12.135133
Converged root to diff. -0.000002 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.263053544996666
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3066 %
Double Excitation Contribution : 7.6934 %
||T1||/||T2|| : 3.4638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.952768 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100759 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069864 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062443 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069902 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.064097 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | -0.055487 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062443 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.192153
Printed all double excitations greater than 0.055474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1351 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7129 %
Double Excitation Contribution : 7.2871 %
||T1||/||T2|| : 3.5669
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 | | 0.581398 |
| 2 3 | 2 1 | 29 | | -0.323213 |
| 3 2 | 1 1 | 13 | | 0.581398 |
| 3 2 | 2 1 | 14 | | -0.323213 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.054790 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.054790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192575
Printed all double excitations greater than 0.053989
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437267 11.898635
Converged root to diff. 0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.271744679571540
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3265 %
Double Excitation Contribution : 7.6735 %
||T1||/||T2|| : 3.4687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.952872 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.100582 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | 0.069824 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.062312 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.069811 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | 0.063893 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.062312 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.069811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.192173
Printed all double excitations greater than 0.055402
*******************************************************************************
--------------------------
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= 0.447546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4376146145 11.9080994099
2 0.4429867572 12.0542828497
3 0.4472020745 12.1689874684
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.271396868727166
@@ 4 2 -106.266024725996559
@@ 4 3 -106.261809408694717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2006 %
Double Excitation Contribution (+/-): 0.7791 % / 2.0203 %
||T1||/||T2|| : 5.8925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.973860 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051356 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035576 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035867 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0543 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4009 %
Double Excitation Contribution (+/-): 0.7977 % / 1.8014 %
||T1||/||T2|| : 6.1216
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 | | 0.578962 |
| 2 3 | 2 1 | 29 | | -0.344360 |
| 3 2 | 1 1 | 13 | | 0.578962 |
| 3 2 | 2 1 | 14 | | -0.344360 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007328 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007425 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007425 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007328 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.018074 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.018999 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014874 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015753 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011600 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019228 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011929 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008787 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009077 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014206 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011565 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.013323 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.014234 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025054 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027214 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.008747 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.009826 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014458 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016121 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008402 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010161 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006978 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012489 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018401 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012783 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015266 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017318 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020595 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008876 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010021 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012782 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015224 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008157 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009567 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009565 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010581 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007384 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008150 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007721 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.008572 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.012334 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.013713 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007998 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008954 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009658 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007506 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008772 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012123 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008023 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009306 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006691 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007721 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007367 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006691 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007721 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007367 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010010 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020906 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017441 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024338 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011392 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018074 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.018999 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014874 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015753 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013323 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014234 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025054 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027214 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.008747 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.009826 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014458 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016121 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008402 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010161 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020906 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.017441 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024338 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011600 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019228 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011929 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009565 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010581 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007384 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008150 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007721 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008572 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.012334 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013713 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007998 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008954 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011392 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009077 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014206 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011565 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006978 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008787 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018401 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015266 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020595 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010021 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015224 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009567 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010010 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012489 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009658 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007506 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012123 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009306 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012783 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017318 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008772 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008876 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012782 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008023 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.006449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution (+/-): 0.8392 % / 1.8704 %
||T1||/||T2|| : 5.9921
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 | | 0.597557 |
| 2 3 | 2 1 | 29 | | -0.329953 |
| 3 2 | 1 1 | 13 | | -0.597557 |
| 3 2 | 2 1 | 14 | | 0.329953 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007597 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007597 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007597 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007597 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.018881 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.019704 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.015532 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016342 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012032 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019908 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.012344 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009172 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009150 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014054 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011240 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.013937 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.014745 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.026044 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.028185 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.009133 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.010159 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.014980 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.016658 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008662 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010498 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007193 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013350 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019132 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013553 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015856 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018290 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021293 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009421 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010367 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013448 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015662 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.008558 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.009846 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.009431 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.010233 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.007252 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.007868 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.007669 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.008298 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011953 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013173 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007707 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008581 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009477 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007260 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008957 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011744 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008165 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008832 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006929 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007988 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007612 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006929 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007988 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007612 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011060 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022073 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018228 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025335 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012026 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018881 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.019704 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.015532 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016342 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013937 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014745 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.026044 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.028185 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.009133 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.010159 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014980 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016658 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008662 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010498 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022073 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018228 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025335 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012032 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019908 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012344 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009431 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010233 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007252 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007868 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007669 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008298 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011953 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013173 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007707 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008581 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012026 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009150 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014054 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011240 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007193 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009172 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019132 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015856 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021293 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010367 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015662 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009846 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011060 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013350 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009477 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007260 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011744 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008832 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013553 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018290 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008957 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009421 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013448 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008165 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.006584
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= 0.447202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437611 11.908014
2 0.442984 12.054208
3 0.447199 12.168912
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.261812191833798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9080 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2006 %
Double Excitation Contribution (+/-): 0.7791 % / 2.0203 %
||T1||/||T2|| : 5.8925
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.973861 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051356 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035576 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035867 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197181
Printed all double excitations greater than 0.033463
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0542 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4009 %
Double Excitation Contribution (+/-): 0.7977 % / 1.8014 %
||T1||/||T2|| : 6.1216
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 | | 0.578962 |
| 2 3 | 2 1 | 29 | | -0.344361 |
| 3 2 | 1 1 | 13 | | 0.578962 |
| 3 2 | 2 1 | 14 | | -0.344361 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007328 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007425 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007425 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007328 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.018074 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.018999 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014874 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015753 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011600 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019228 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011929 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008787 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009077 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014206 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011565 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.013323 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.014234 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025054 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027214 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.008747 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.009826 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014458 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016121 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008402 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010161 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006978 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012489 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018401 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012783 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015266 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017318 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020595 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008876 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010021 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012782 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015224 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008157 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009567 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009565 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010581 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007384 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008150 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007721 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.008572 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.012334 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.013713 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007998 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008954 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009658 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007506 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008772 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012123 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008023 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009306 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006691 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007721 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007367 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006691 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007721 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007367 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.010010 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020906 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017441 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024338 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011392 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018074 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.018999 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014874 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015753 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013323 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014234 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025054 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027214 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.008747 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.009826 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014458 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016121 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008402 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010161 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020906 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.017441 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024338 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011600 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019228 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011929 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009565 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010581 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007384 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008150 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007721 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008572 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.012334 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013713 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007998 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008954 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011392 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009077 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014206 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011565 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006978 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008787 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018401 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015266 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020595 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010021 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015224 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009567 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010010 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012489 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009658 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007506 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012123 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009306 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012783 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017318 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008772 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008876 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012782 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008023 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197384
Printed all double excitations greater than 0.006449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2903 %
Double Excitation Contribution (+/-): 0.8392 % / 1.8704 %
||T1||/||T2|| : 5.9921
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 | | 0.597557 |
| 2 3 | 2 1 | 29 | | -0.329953 |
| 3 2 | 1 1 | 13 | | -0.597557 |
| 3 2 | 2 1 | 14 | | 0.329953 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007597 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007597 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007597 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007597 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.018881 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.019704 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.015532 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.016342 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.012032 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019908 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.012344 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.009172 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.009150 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.014054 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011240 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.013937 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.014745 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.026044 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.028185 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.009133 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.010159 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.014980 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.016658 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008662 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010498 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007193 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013350 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019132 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013553 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.015856 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.018290 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021293 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.009421 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010367 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013448 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015662 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.008558 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.009846 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.009431 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.010233 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.007252 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.007868 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.007669 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.008298 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.011953 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.013173 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007707 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.008581 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.009477 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | -0.007260 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008957 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011744 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008165 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008832 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006929 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007988 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007612 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.006929 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007988 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007612 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011060 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022073 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.018228 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.025335 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.012026 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018881 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.019704 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.015532 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.016342 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013937 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014745 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.026044 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.028185 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.009133 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.010159 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014980 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016658 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008662 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010498 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022073 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.018228 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.025335 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.012032 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019908 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.012344 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009431 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010233 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007252 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.007868 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007669 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008298 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.011953 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013173 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007707 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008581 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.012026 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009150 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014054 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011240 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.007193 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.009172 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019132 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015856 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021293 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010367 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015662 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009846 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011060 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013350 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009477 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007260 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011744 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008832 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013553 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.018290 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008957 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.009421 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013448 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008165 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.197272
Printed all double excitations greater than 0.006584
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= 0.442984
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437620 11.908238
2 0.442994 12.054467
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.266017971555868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2047 %
Double Excitation Contribution (+/-): 0.7779 % / 2.0174 %
||T1||/||T2|| : 5.8969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.973889 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051305 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035562 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035842 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197185
Printed all double excitations greater than 0.033438
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4052 %
Double Excitation Contribution (+/-): 0.7962 % / 1.7986 %
||T1||/||T2|| : 6.1268
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 | | 0.579001 |
| 2 3 | 2 1 | 29 | | -0.344363 |
| 3 2 | 1 1 | 13 | | 0.579001 |
| 3 2 | 2 1 | 14 | | -0.344363 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007327 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007425 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | 0.007425 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | 0.007327 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.018039 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.018963 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.014850 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.015727 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011597 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019226 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011928 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008775 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.009071 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.014199 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011565 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.013298 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.014209 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.025023 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.027180 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.008735 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.009814 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.014451 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.016114 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.008401 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.010159 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.006979 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012473 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018380 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012766 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.015249 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.017306 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020581 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.008871 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010016 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012781 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015222 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.008157 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.009566 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.009555 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010566 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.007377 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.008141 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007714 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.008561 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.012325 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.013700 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007995 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.008950 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009650 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | (-) 5288 | 0.007500 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008766 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.012116 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.008021 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009304 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | -0.006688 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | 0.007719 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | -0.007366 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.006688 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007719 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007366 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009995 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020879 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.017425 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024328 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.011383 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | 0.018039 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | -0.018963 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | -0.014850 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | 0.015727 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | 0.013298 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | -0.014209 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.025023 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.027180 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | -0.008735 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | 0.009814 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | 0.014451 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | -0.016114 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | 0.008401 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | -0.010159 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020879 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.017425 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024328 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | 0.011597 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019226 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011928 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | -0.009555 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | 0.010566 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | 0.007377 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | -0.008141 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | -0.007714 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | 0.008561 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.012325 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.013700 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | -0.007995 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | 0.008950 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011383 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.009071 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.014199 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011565 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | 0.006979 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008775 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018380 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.015249 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020581 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | 0.010016 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015222 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.009566 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009995 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012473 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009650 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | (-) 6563 | 0.007500 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.012116 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009304 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012766 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017306 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008766 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | 0.008871 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012781 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008021 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.008157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.197388
Printed all double excitations greater than 0.006443
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.437620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.437622 11.908299
Converged root to diff. -0.000002 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.271389545154477
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2097 %
Double Excitation Contribution (+/-): 0.7765 % / 2.0138 %
||T1||/||T2|| : 5.9024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 2 | 7 | | 0.973915 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.051246 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | -0.035547 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | (-) 4687 | 0.035811 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | (-) 4672 | 0.035811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.197190
Printed all double excitations greater than 0.033408
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.4386894844
Total MP2 energy: -106.7024063153
Total CC2 energy: -106.7060842096
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1952565 | 5.31320 | 42853.849 | 92.68 |
| ^1A1 | 2 | 0.2736260 | 7.44574 | 60053.976 | 92.81 |
| ^1A1 | 3 | 0.3213661 | 8.74482 | 70531.711 | 92.54 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1919088 | 5.22210 | 42119.117 | 97.77 |
| ^3A1 | 2 | 0.2708642 | 7.37059 | 59447.811 | 97.40 |
| ^3A1 | 3 | 0.3200467 | 8.70891 | 70242.138 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2671576 | 7.26973 | 58634.310 | 92.68 |
| ^1B1 | 2 | 0.3471988 | 9.44776 | 76201.330 | 93.25 |
| ^1B1 | 3 | 0.3503113 | 9.53245 | 76884.432 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2661690 | 7.24283 | 58417.345 | 97.36 |
| ^3B1 | 2 | 0.3446767 | 9.37913 | 75647.798 | 97.67 |
| ^3B1 | 3 | 0.3486636 | 9.48762 | 76522.824 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2671576 | 7.26973 | 58634.310 | 92.68 |
| ^1B2 | 2 | 0.3471988 | 9.44776 | 76201.330 | 93.25 |
| ^1B2 | 3 | 0.3503113 | 9.53245 | 76884.432 | 92.66 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2661690 | 7.24283 | 58417.345 | 97.36 |
| ^3B2 | 2 | 0.3446767 | 9.37913 | 75647.798 | 97.67 |
| ^3B2 | 3 | 0.3486636 | 9.48762 | 76522.824 | 97.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4068974 | 11.07224 | 89303.654 | 92.95 |
| ^1A2 | 2 | 0.4175407 | 11.36186 | 91639.581 | 93.10 |
| ^1A2 | 3 | 0.4188573 | 11.39769 | 91928.540 | 93.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4074295 | 11.08672 | 89420.447 | 97.37 |
| ^3A2 | 2 | 0.4156351 | 11.31001 | 91221.359 | 97.45 |
| ^3A2 | 3 | 0.4186501 | 11.39205 | 91883.075 | 97.34 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.5108277038
2 ^1A1 -106.4324581605
3 ^1A1 -106.3847180844
1 ^3A1 -106.5141753882
2 ^3A1 -106.4352200520
3 ^3A1 -106.3860374767
1 ^1B1 -106.4389266316
2 ^1B1 -106.3588854001
3 ^1B1 -106.3557729574
1 ^3B1 -106.4399151990
2 ^3B1 -106.3614074775
3 ^3B1 -106.3574205671
1 ^1B2 -106.4389266316
2 ^1B2 -106.3588854001
3 ^1B2 -106.3557729574
1 ^3B2 -106.4399151990
2 ^3B2 -106.3614074775
3 ^3B2 -106.3574205671
1 ^1A2 -106.2991868202
2 ^1A2 -106.2885435528
3 ^1A2 -106.2872269590
1 ^3A2 -106.2986546701
2 ^3A2 -106.2904491135
3 ^3A2 -106.2874341137
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7060842096
Total CCSD energy: -106.7013326550
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2255474 | 6.13746 | 49501.928 | 95.42 |
| ^1A1 | 2 | 0.3072978 | 8.36200 | 67444.072 | 95.59 |
| ^1A1 | 3 | 0.3590780 | 9.77101 | 78808.514 | 95.63 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2151887 | 5.85558 | 47228.450 | 98.60 |
| ^3A1 | 2 | 0.3015351 | 8.20519 | 66179.300 | 98.53 |
| ^3A1 | 3 | 0.3565885 | 9.70327 | 78262.136 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2989807 | 8.13568 | 65618.683 | 95.61 |
| ^1B1 | 2 | 0.3721097 | 10.12562 | 81668.646 | 95.52 |
| ^1B1 | 3 | 0.3832324 | 10.42829 | 84109.799 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2968012 | 8.07637 | 65140.329 | 98.53 |
| ^3B1 | 2 | 0.3665393 | 9.97404 | 80446.071 | 98.61 |
| ^3B1 | 3 | 0.3808432 | 10.36327 | 83585.413 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2989807 | 8.13568 | 65618.683 | 95.61 |
| ^1B2 | 2 | 0.3721097 | 10.12562 | 81668.646 | 95.52 |
| ^1B2 | 3 | 0.3832324 | 10.42829 | 84109.799 | 95.58 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2968012 | 8.07637 | 65140.329 | 98.53 |
| ^3B2 | 2 | 0.3665393 | 9.97404 | 80446.071 | 98.61 |
| ^3B2 | 3 | 0.3808432 | 10.36327 | 83585.413 | 98.51 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4377713 | 11.91236 | 96079.701 | 95.58 |
| ^1A2 | 2 | 0.4464130 | 12.14752 | 97976.327 | 95.68 |
| ^1A2 | 3 | 0.4479944 | 12.19055 | 98323.401 | 95.84 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4380131 | 11.91894 | 96132.753 | 98.46 |
| ^3A2 | 2 | 0.4428538 | 12.05067 | 97195.184 | 98.60 |
| ^3A2 | 3 | 0.4475457 | 12.17834 | 98224.929 | 98.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4757852733
2 ^1A1 -106.3940348514
3 ^1A1 -106.3422546414
1 ^3A1 -106.4861440001
2 ^3A1 -106.3997975733
3 ^3A1 -106.3447441224
1 ^1B1 -106.4023519322
2 ^1B1 -106.3292229192
3 ^1B1 -106.3181002070
1 ^3B1 -106.4045314758
2 ^3B1 -106.3347933819
3 ^3B1 -106.3204894871
1 ^1B2 -106.4023519322
2 ^1B2 -106.3292229192
3 ^1B2 -106.3181002070
1 ^3B2 -106.4045314758
2 ^3B2 -106.3347933819
3 ^3B2 -106.3204894871
1 ^1A2 -106.2635613218
2 ^1A2 -106.2549196575
3 ^1A2 -106.2533382705
1 ^3A2 -106.2633195973
2 ^3A2 -106.2584788054
3 ^3A2 -106.2537869442
Total SCF energy: -106.4386894844
Total RSTAR energy: -106.7013326550
Total CC3 energy: -106.7090114832
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2239145 | 6.09302 | 49143.558 | 92.01 |
| ^1A1 | 2 | 0.3064831 | 8.33983 | 67265.262 | 92.44 |
| ^1A1 | 3 | 0.3582597 | 9.74874 | 78628.915 | 92.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2165120 | 5.89159 | 47518.882 | 97.67 |
| ^3A1 | 2 | 0.3019780 | 8.21724 | 66276.520 | 97.38 |
| ^3A1 | 3 | 0.3562823 | 9.69493 | 78194.928 | 97.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2987404 | 8.12914 | 65565.929 | 92.46 |
| ^1B1 | 2 | 0.3715737 | 10.11104 | 81551.003 | 92.60 |
| ^1B1 | 3 | 0.3826499 | 10.41243 | 83981.936 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2969372 | 8.08007 | 65170.185 | 97.41 |
| ^3B1 | 2 | 0.3671995 | 9.99201 | 80590.984 | 97.60 |
| ^3B1 | 3 | 0.3807004 | 10.35938 | 83554.073 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2987404 | 8.12914 | 65565.929 | 92.46 |
| ^1B2 | 2 | 0.3715737 | 10.11104 | 81551.003 | 92.60 |
| ^1B2 | 3 | 0.3826499 | 10.41243 | 83981.936 | 92.32 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2969372 | 8.08007 | 65170.185 | 97.41 |
| ^3B2 | 2 | 0.3671995 | 9.99201 | 80590.984 | 97.60 |
| ^3B2 | 3 | 0.3807004 | 10.35938 | 83554.073 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4372668 | 11.89863 | 95968.970 | 92.33 |
| ^1A2 | 2 | 0.4459579 | 12.13513 | 97876.453 | 92.71 |
| ^1A2 | 3 | 0.4475717 | 12.17905 | 98230.634 | 92.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4376219 | 11.90830 | 96046.913 | 97.21 |
| ^3A2 | 2 | 0.4429935 | 12.05447 | 97225.837 | 97.41 |
| ^3A2 | 3 | 0.4471993 | 12.16891 | 98148.899 | 97.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.4850969532
2 ^1A1 -106.4025283969
3 ^1A1 -106.3507517840
1 ^3A1 -106.4924995223
2 ^3A1 -106.4070334349
3 ^3A1 -106.3527291741
1 ^1B1 -106.4102711260
2 ^1B1 -106.3374377692
3 ^1B1 -106.3263616245
1 ^3B1 -106.4120742687
2 ^3B1 -106.3418119389
3 ^3B1 -106.3283111134
1 ^1B2 -106.4102711260
2 ^1B2 -106.3374377692
3 ^1B2 -106.3263616245
1 ^3B2 -106.4120742687
2 ^3B2 -106.3418119389
3 ^3B2 -106.3283111134
1 ^1A2 -106.2717446796
2 ^1A2 -106.2630535450
3 ^1A2 -106.2614397780
1 ^3A2 -106.2713895452
2 ^3A2 -106.2660179716
3 ^3A2 -106.2618121918
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5576.473 682.403
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 32 minutes 58 seconds
Total wall time used in DALTON: 11 minutes 23 seconds
Date and time (Linux) : Wed Oct 9 17:22:11 2019
Host name : nazare076.cluster
Reference in New Issue Copy Permalink