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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:08:25 2019
Host name : nazare066.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 1.600
*******************************************************************
*********** 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 0.43151503 Isotope 1
3 : 0.00000000 0.00000000 -1.16848497 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 -1.1684849719
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4315150281
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 : 0.846684 0.000000
Max interatomic separation is 0.8467 Angstrom ( 1.6000 Bohr)
between atoms 2 and 1, "F " and "Li ".
Min YX interatomic separation is 0.8467 Angstrom ( 1.6000 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 0.846684
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.673121 0.000000 1.000000 0.000000
IC 3.673121 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 137588.43 MHz ( 4.589456 cm-1)
@ Nuclear repulsion energy : 16.875000000000 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 0.37818034 0.96123848 3.20634643
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 1.03 seconds
Total CPU time used in HERMIT: 1.06 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384945 -2.863850 -1.394912 -0.560677 -0.179567
-0.105248
Huckel EWMO eigenvalues for symmetry : 2
-0.744626 -0.115374
Huckel EWMO eigenvalues for symmetry : 3
-0.744626 -0.115374
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:08:25 2019
Host name : nazare066.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 -105.893559361 2.79D+00 -1.06D+02 4 1 1 0
Virial theorem: -V/T = 1.942028
@ MULPOP Li 0.74; F -0.74;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -106.203153969 7.19D-01 -3.10D-01 4 1 1 0
Virial theorem: -V/T = 1.973782
@ MULPOP Li 0.24; F -0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -106.242335916 3.19D-01 -3.92D-02 4 1 1 0
Virial theorem: -V/T = 1.965548
@ MULPOP Li 0.21; F -0.21;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -106.252807896 1.17D-01 -1.05D-02 4 1 1 0
Virial theorem: -V/T = 1.970989
@ MULPOP Li 0.14; F -0.14;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -106.255767657 4.14D-02 -2.96D-03 4 1 1 0
Virial theorem: -V/T = 1.970575
@ MULPOP Li 0.14; F -0.14;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -106.256348361 9.85D-03 -5.81D-04 4 1 1 0
Virial theorem: -V/T = 1.970775
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 7 -106.256375197 1.98D-03 -2.68D-05 4 1 1 0
Virial theorem: -V/T = 1.970768
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 8 -106.256376006 5.42D-04 -8.09D-07 4 1 1 0
Virial theorem: -V/T = 1.970780
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 9 -106.256376050 7.96D-05 -4.35D-08 4 1 1 0
Virial theorem: -V/T = 1.970776
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 10 -106.256376051 1.18D-05 -1.07D-09 4 1 1 0
Virial theorem: -V/T = 1.970776
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 11 -106.256376051 2.34D-06 -2.00D-11 4 1 1 0
Virial theorem: -V/T = 1.970776
@ MULPOP Li 0.14; F -0.14;
-----------------------------------------------------------------------------
@ 12 -106.256376051 4.93D-07 -6.54D-13 4 1 1 0
@ *** DIIS converged in 12 iterations !
@ Converged SCF energy, gradient: -106.256376050976 4.93D-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 -26.16068896 -2.61482190 -1.35270086 -0.43765764 0.02121637
0.05653185 0.12802367 0.19764562 0.24256567 0.28708893
0.40402987 0.58438378 0.75108086 0.75884018 0.77357350
0.97355376 1.08680452 1.44817243 1.63116701 2.44406291
2.57842119 3.13580882 3.95775499 5.51879536
2 B1 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702
0.75844277 0.78549509 0.84978297 1.16222031 1.66056016
2.97583479 4.56199712 7.37318651 7.42992849 9.23747854
9.60798903
3 B2 -0.63697945 0.04339004 0.16504077 0.26207019 0.46957702
0.75844277 0.78549509 0.84978297 1.16222031 1.66056016
2.97583479 4.56199712 7.37318651 7.42992849 9.23747854
9.60798903
4 A2 0.24256567 0.75884018 0.77357350 2.57842119 7.36097208
9.10932911
E(LUMO) : 0.02121637 au (symmetry 1)
- E(HOMO) : -0.43765764 au (symmetry 1)
------------------------------------------
gap : 0.45887401 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.583 0.084
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -106.256376050976
@ Nuclear repulsion: 16.875000000000
@ Electronic energy: -123.131376050976
@ Final gradient norm: 0.000000492823
Date and time (Linux) : Wed Oct 9 17:08:25 2019
Host name : nazare066.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 -0.0009 -1.0045 0.1749 0.0446 0.0509 -0.0460 -0.1066
2 Li :s -0.0046 -0.6397 -1.2489 2.1761 -0.1661 -0.0652 -1.3610
3 Li :s -0.0031 0.2481 0.4653 -0.9534 0.2988 -0.0341 0.4060
4 Li :s 0.0019 0.3260 0.6402 -1.1131 -1.4447 1.2015 2.9562
5 Li :pz -0.0043 -0.1974 -0.6216 2.2791 -0.3397 0.8079 1.2600
6 Li :pz 0.0026 0.1101 0.3206 -1.2561 0.1405 -1.0964 0.3927
7 Li :pz 0.0016 0.0738 0.2393 -0.8669 0.6974 0.8912 -1.0949
8 Li :dxx 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716
9 Li :dyy 0.0005 0.0175 0.0318 -0.0585 0.0083 -0.0281 -0.0716
10 Li :dzz 0.0003 -0.0086 -0.0047 0.0729 0.0017 0.0224 -0.0587
11 Li :dxx 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441
12 Li :dyy 0.0007 0.0135 0.0264 -0.0356 0.1305 -0.1051 -0.4441
13 Li :dzz 0.0006 0.0167 0.0300 -0.0943 0.1437 -0.1964 -0.5354
14 Li :fxxz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422
15 Li :fyyz -0.0001 0.0027 0.0100 -0.0321 0.0094 0.0198 -0.0422
16 Li :fzzz -0.0001 -0.0029 0.0028 -0.0118 0.0177 0.0204 -0.0726
17 F :s -0.9940 0.0031 -0.0059 0.0259 -0.0020 0.0025 0.0056
18 F :s 0.0186 -0.3116 -0.9633 0.2201 0.0108 -0.0340 0.0195
19 F :s -0.0081 0.0064 -0.0054 0.0247 -0.0103 0.0167 0.0184
20 F :s 0.0032 0.1459 0.1355 -0.6006 0.1979 -0.3223 -0.5322
21 F :pz 0.0009 0.2086 -0.1025 -0.9954 0.0819 -0.0782 0.0552
22 F :pz -0.0001 -0.0489 0.0349 0.0136 -0.0079 0.0031 0.0384
23 F :pz -0.0010 -0.0398 0.0267 -0.0443 -0.0727 0.0641 0.3589
27 F :dxx -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186
28 F :dyy -0.0031 0.0048 -0.0108 0.0226 -0.0116 0.0163 0.0186
29 F :dzz -0.0030 -0.0123 -0.0185 0.0371 0.0005 0.0037 -0.0014
Orbital 8 9 10 11 12 13 14
1 Li :s 0.0956 0.0000 -0.1586 -0.2545 -0.2465 0.0493 -0.0000
2 Li :s 0.7571 0.0000 -1.1538 -0.1449 -1.1985 0.5794 -0.0000
3 Li :s 0.4076 -0.0000 2.0553 2.6473 0.7977 -3.6754 -0.0000
4 Li :s -1.5049 -0.0000 1.5553 2.0415 1.3646 -0.5795 0.0000
5 Li :pz -0.8095 0.0000 2.6484 1.0863 1.4105 -0.7024 -0.0000
6 Li :pz 2.0420 -0.0000 -2.6194 0.5253 -2.3583 0.4996 0.0000
7 Li :pz -0.4519 -0.0000 -0.5299 -0.7784 -0.0574 0.2169 0.0000
8 Li :dxx -0.1023 0.1350 -0.2697 -0.0718 0.4121 0.4561 -0.6840
9 Li :dyy -0.1023 -0.1350 -0.2697 -0.0718 0.4121 0.4561 0.6840
10 Li :dzz -0.0293 -0.0000 0.0975 -0.0739 -0.0226 0.6205 0.0000
11 Li :dxx 0.4163 -0.5900 -0.1229 -0.9397 -0.4705 0.2784 0.4164
12 Li :dyy 0.4163 0.5900 -0.1229 -0.9397 -0.4705 0.2784 -0.4164
13 Li :dzz -0.1641 -0.0000 -1.0967 -0.9559 0.0067 0.6116 0.0000
14 Li :fxxz -0.0950 0.0145 0.0081 -0.1259 0.3287 -0.4320 -0.1648
15 Li :fyyz -0.0950 -0.0145 0.0081 -0.1259 0.3287 -0.4320 0.1648
16 Li :fzzz -0.1040 -0.0000 0.0359 -0.2314 0.3200 0.4410 -0.0000
17 F :s -0.0084 0.0000 0.0137 0.0164 -0.0092 -0.0169 0.0000
18 F :s -0.1366 0.0000 0.1423 0.0667 -0.2993 -0.0092 0.0000
19 F :s -0.0830 -0.0000 -0.0390 0.0523 0.2233 -0.0888 -0.0000
20 F :s 0.4539 -0.0000 -0.5659 -1.1742 -1.4988 0.5097 -0.0000
21 F :pz -0.0530 -0.0000 0.2283 -0.0785 0.0832 -0.0695 0.0000
22 F :pz 0.0374 0.0000 0.0182 0.0394 -0.0821 0.0499 -0.0000
23 F :pz 0.0156 0.0000 0.4669 0.7580 -0.2256 -1.5920 0.0000
24 F :dxx -0.0064 0.0005 -0.0051 0.0034 0.0222 -0.0061 -0.0085
25 F :dyy -0.0064 -0.0005 -0.0051 0.0034 0.0222 -0.0061 0.0085
26 F :dzz -0.0090 -0.0000 -0.0004 0.0054 0.0178 -0.0075 -0.0000
27 F :dxx -0.0629 -0.0111 -0.0173 0.0589 0.1800 -0.0847 0.0001
28 F :dyy -0.0629 0.0111 -0.0173 0.0589 0.1800 -0.0847 -0.0001
29 F :dzz -0.0599 -0.0000 -0.0742 -0.0060 0.1453 -0.0381 -0.0000
32 F :fzzz -0.0038 -0.0000 0.0066 0.0013 0.0125 -0.0036 -0.0000
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :px -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000
2 Li :px 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000
3 Li :px 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000
4 Li :dxz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000
5 Li :dxz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000
6 Li :fxxx 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041
7 Li :fxyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124
8 Li :fxzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000
9 F :px -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000
10 F :px -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000
11 F :px 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000
13 F :dxz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000
16 F :fxzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000
Orbital 8 9 10 11
1 Li :px 1.3203 9.4817 -14.0231 -13.6078
2 Li :px -1.9971 -4.3132 8.1439 7.1375
3 Li :px -0.1372 -3.8228 5.1763 5.2243
4 Li :dxz 1.9881 1.5738 -3.0733 -2.0784
5 Li :dxz -0.7081 -0.4878 0.1559 0.3141
6 Li :fxxx 0.2317 -0.3863 0.0512 0.2301
7 Li :fxyy 0.2317 -0.3863 0.0512 0.2301
8 Li :fxzz 0.6364 0.1353 -1.0402 -0.2850
9 F :px -0.2206 -0.3779 -0.0615 -0.4752
10 F :px 0.0027 -0.6262 -1.4508 0.2957
11 F :px -1.4034 -1.0404 5.9287 3.5651
12 F :dxz 0.0034 -0.0194 0.0229 0.0053
13 F :dxz 0.0621 0.0219 0.1394 -1.2661
14 F :fxxx 0.0031 0.0431 0.0856 -0.0335
15 F :fxyy 0.0031 0.0431 0.0856 -0.0335
16 F :fxzz -0.0037 0.0374 0.0898 -0.0201
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 Li :py -0.7945 -0.2271 -0.2885 -1.4259 -2.7014 1.4418 0.0000
2 Li :py 0.3787 0.6262 2.1185 1.6638 3.2265 -1.1236 -0.0000
3 Li :py 0.3116 -1.1953 -0.9271 0.1817 0.4438 -0.4504 -0.0000
4 Li :dyz -0.0685 -0.0267 0.0574 -0.4783 0.4503 0.0534 0.0000
5 Li :dyz 0.0027 0.0660 -0.3545 1.1772 -0.4040 0.2539 0.0000
6 Li :fxxy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 0.6124
7 Li :fyyy 0.0134 -0.0211 -0.0773 -0.0274 -0.2466 -0.0965 -0.2041
8 Li :fyzz -0.0040 -0.0262 -0.0765 -0.1286 -0.1389 0.8169 0.0000
9 F :py -0.8884 0.0564 -0.1332 -0.1598 0.3184 -0.0171 0.0000
10 F :py -0.0627 -0.0036 -0.0505 0.0726 -0.1046 -0.0354 -0.0000
11 F :py 0.0723 0.0334 -0.0266 0.2170 -0.0186 -0.7781 -0.0000
13 F :dyz 0.0344 -0.0021 0.0110 -0.0048 0.0252 0.0187 0.0000
16 F :fyzz -0.0025 0.0008 0.0029 -0.0062 0.0105 0.0013 0.0000
Orbital 8 9 10 11
1 Li :py 1.3203 9.4817 -14.0231 -13.6078
2 Li :py -1.9971 -4.3132 8.1439 7.1375
3 Li :py -0.1372 -3.8228 5.1763 5.2243
4 Li :dyz 1.9881 1.5738 -3.0733 -2.0784
5 Li :dyz -0.7081 -0.4878 0.1559 0.3141
6 Li :fxxy 0.2317 -0.3863 0.0512 0.2301
7 Li :fyyy 0.2317 -0.3863 0.0512 0.2301
8 Li :fyzz 0.6364 0.1353 -1.0402 -0.2850
9 F :py -0.2206 -0.3779 -0.0615 -0.4752
10 F :py 0.0027 -0.6262 -1.4508 0.2957
11 F :py -1.4034 -1.0404 5.9287 3.5651
12 F :dyz 0.0034 -0.0194 0.0229 0.0053
13 F :dyz 0.0621 0.0219 0.1394 -1.2661
14 F :fxxy 0.0031 0.0431 0.0856 -0.0335
15 F :fyyy 0.0031 0.0431 0.0856 -0.0335
16 F :fyzz -0.0037 0.0374 0.0898 -0.0201
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 Li :dxy -0.2699 -1.3681 0.4751 -0.4688 0.0665 -0.1786
2 Li :dxy 1.1800 0.8328 -0.3152 0.2032 -0.0434 0.0759
3 Li :fxyz -0.0289 -0.3296 -0.9510 -0.3106 -0.0106 -0.1217
4 F :dxy -0.0011 -0.0170 -0.0113 -0.0045 -0.0307 -1.1767
5 F :dxy 0.0223 0.0002 0.0279 1.1041 0.0178 0.6734
6 F :fxyz -0.0014 0.0018 -0.0011 -0.0127 1.0006 -0.0315
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 17:08:25 2019
Host name : nazare066.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 -26.1607
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -2.6148
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 : -106.5201228900899650
Iter. 1: Coupled cluster CC2 energy : -106.5199470135193280
Iter. 2: Coupled cluster CC2 energy : -106.5231618511416087
Iter. 3: Coupled cluster CC2 energy : -106.5243855061120257
Iter. 4: Coupled cluster CC2 energy : -106.5244504906876415
Iter. 5: Coupled cluster CC2 energy : -106.5244706958501411
Iter. 6: Coupled cluster CC2 energy : -106.5245726488693947
Iter. 7: Coupled cluster CC2 energy : -106.5245796581995990
Iter. 8: Coupled cluster CC2 energy : -106.5245749582171015
Iter. 9: Coupled cluster CC2 energy : -106.5245751538378585
Iter. 10: Coupled cluster CC2 energy : -106.5245750843168935
Iter. 11: Coupled cluster CC2 energy : -106.5245750171051071
Iter. 12: Coupled cluster CC2 energy : -106.5245750473289377
Iter. 13: Coupled cluster CC2 energy : -106.5245750302057957
Iter. 14: Coupled cluster CC2 energy : -106.5245749987684860
Iter. 15: Coupled cluster CC2 energy : -106.5245749954699903
CC2 energy converged to within 0.10D-07 is -106.524574995470
Final 2-norm of the CC vector function: 1.44041959D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2563760510
Total MP2 energy: -106.5201228901
Total CC2 energy: -106.5245749955
+--------------------------------------------+
! 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 0.1723174912 4.6889974579
2 0.2465717188 6.7095577751
3 0.2945171614 8.0142196341
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.352257504315602
@@ 1 2 -106.278003276686746
@@ 1 3 -106.230057834111904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.6890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1301 %
Double Excitation Contribution : 7.8699 %
||T1||/||T2|| : 3.4215
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 | | 0.799898 |
| 1 1 | 2 2 | 30 | | -0.242158 |
| 1 1 | 3 2 | 31 | | 0.413337 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.079097 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.068924 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.100281 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.076754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9467
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056107
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.7096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4390 %
Double Excitation Contribution : 7.5610 %
||T1||/||T2|| : 3.4965
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 | | 0.862366 |
| 1 1 | 3 2 | 31 | | 0.259375 |
| 1 1 | 4 2 | 32 | | 0.238380 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.068918 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.062449 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.105341 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.058715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.192290
Printed all double excitations greater than 0.054994
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3272 %
Double Excitation Contribution : 7.6728 %
||T1||/||T2|| : 3.4689
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 | | -0.492130 |
| 1 1 | 3 2 | 31 | | 0.771008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | 0.060403 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.065543 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.060898 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.060411 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.076696 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9262
Printed all single excitations greater than 0.192174
Printed all double excitations greater than 0.055400
--------------------------
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 0.1655499900 4.5048443826
2 0.2439977369 6.6395161638
3 0.2921716518 7.9503950719
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.359025005517410
@@ 1 2 -106.280577258618806
@@ 1 3 -106.232403343688432
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.5048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0221 %
Double Excitation Contribution (+/-): 0.6226 % / 1.3553 %
||T1||/||T2|| : 7.0398
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 | | 0.797150 |
| 1 1 | 2 2 | 30 | | -0.281503 |
| 1 1 | 3 2 | 31 | | 0.438240 |
| 1 1 | 4 2 | 32 | | -0.207991 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.198012
Printed all double excitations greater than 0.028127
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3938 %
Double Excitation Contribution (+/-): 0.7234 % / 1.8828 %
||T1||/||T2|| : 6.1131
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 | | 0.218296 |
| 1 1 | 2 2 | 30 | | 0.860832 |
| 1 1 | 3 2 | 31 | | 0.275220 |
| 1 1 | 4 2 | 32 | | 0.246728 |
| 1 1 | 6 2 | 34 | | -0.203389 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.048570 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.036635 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.043808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.197377
Printed all double excitations greater than 0.032288
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9504 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1372 %
Double Excitation Contribution (+/-): 0.7736 % / 2.0892 %
||T1||/||T2|| : 5.8251
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 | | -0.526371 |
| 1 1 | 3 2 | 31 | | 0.777158 |
| 1 1 | 7 2 | 35 | | -0.204725 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.060496 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.197116
Printed all double excitations greater than 0.033839
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2406004328 6.5470708167
2 0.3238212017 8.8116231341
3 0.3745667897 10.1924808271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.283974562717134
@@ 2 2 -106.200753793795982
@@ 2 3 -106.150008205759306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1469 %
Double Excitation Contribution : 7.8531 %
||T1||/||T2|| : 3.4255
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 | | 0.862230 |
| 2 1 | 2 2 | 17 | | -0.398911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.057584 |
| 2 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.056845 |
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.090213 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.062949 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.064722 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.093627 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.060378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1385 %
Double Excitation Contribution : 7.8615 %
||T1||/||T2|| : 3.4235
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 | | 0.396528 |
| 2 1 | 2 2 | 17 | | 0.843414 |
| 2 1 | 4 2 | 19 | | -0.214682 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.082541 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.056547 |
| 2 1 1 1 | 13 23 2 1 | 28 23 | 1436 | -0.057212 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.085149 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.069523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191978
Printed all double excitations greater than 0.056077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7406 %
Double Excitation Contribution : 7.2594 %
||T1||/||T2|| : 3.5743
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 | | 0.798740 |
| 1 2 | 2 1 | 32 | | -0.279621 |
| 1 2 | 3 1 | 33 | | 0.391004 |
| 1 2 | 4 1 | 34 | | -0.200369 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 14 1 2 | 14 42 | 2638 | 0.058021 |
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.065262 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | 2609 | -0.076201 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | 2611 | -0.061407 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.067636 |
| 1 1 2 1 | 1 14 1 2 | 31 42 | 2655 | -0.054990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192604
Printed all double excitations greater than 0.053886
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2397698840 6.5244704353
2 0.3225691277 8.7775524689
3 0.3710575340 10.0969891216
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.284805111475862
@@ 2 2 -106.202005867741235
@@ 2 3 -106.153517461474323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3297 %
Double Excitation Contribution (+/-): 0.7029 % / 1.9674 %
||T1||/||T2|| : 6.0373
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 | | 0.879209 |
| 2 1 | 2 2 | 17 | | -0.419754 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.043446 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.047950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3091 %
Double Excitation Contribution (+/-): 0.7133 % / 1.9775 %
||T1||/||T2|| : 6.0135
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 | | 0.419482 |
| 2 1 | 2 2 | 17 | | 0.858857 |
| 2 1 | 4 2 | 19 | | -0.232319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042398 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6687 %
Double Excitation Contribution (+/-): 0.6850 % / 1.6463 %
||T1||/||T2|| : 6.4726
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 | | 0.799977 |
| 1 2 | 2 1 | 32 | | -0.307009 |
| 1 2 | 3 1 | 33 | | 0.399656 |
| 1 2 | 4 1 | 34 | | -0.232557 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.032455 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.033347 |
| 1 1 2 1 | 1 20 1 2 | 31 48 | (+) 3039 | 0.030970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197655
Printed all double excitations greater than 0.030537
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 8256
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 37
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2406004328 6.5470708167
2 0.3238212017 8.8116231341
3 0.3745667897 10.1924808271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.283974562717148
@@ 3 2 -106.200753793795997
@@ 3 3 -106.150008205759306
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5471 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1469 %
Double Excitation Contribution : 7.8531 %
||T1||/||T2|| : 3.4255
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 | | 0.862230 |
| 3 1 | 2 2 | 17 | | -0.398911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 22 1 1 | 6 22 | 1350 | -0.056845 |
| 3 1 1 1 | 6 22 2 1 | 21 22 | 1365 | -0.057584 |
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.090213 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.062949 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.064722 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.093627 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.060378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191986
Printed all double excitations greater than 0.056047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8116 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1385 %
Double Excitation Contribution : 7.8615 %
||T1||/||T2|| : 3.4235
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 | | 0.396528 |
| 3 1 | 2 2 | 17 | | 0.843414 |
| 3 1 | 4 2 | 19 | | -0.214682 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.082541 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.056547 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.085149 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.069523 |
| 1 1 3 1 | 7 23 1 1 | 43 23 | 1451 | -0.057212 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.191978
Printed all double excitations greater than 0.056077
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7406 %
Double Excitation Contribution : 7.2594 %
||T1||/||T2|| : 3.5743
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 | | 0.798740 |
| 1 3 | 2 1 | 38 | | -0.279621 |
| 1 3 | 3 1 | 39 | | 0.391004 |
| 1 3 | 4 1 | 40 | | -0.200369 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 22 2 2 | 20 50 | 3156 | -0.054990 |
| 4 1 2 1 | 3 22 1 2 | 33 50 | 3169 | 0.058021 |
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.065262 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | 3125 | -0.076201 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | 3127 | -0.061407 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.067636 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.192604
Printed all double excitations greater than 0.053886
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 16448
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 17
Start vector guessed from diagonal
... selected element no. 37
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2397698840 6.5244704353
2 0.3225691277 8.7775524689
3 0.3710575340 10.0969891216
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.284805111475862
@@ 3 2 -106.202005867741264
@@ 3 3 -106.153517461474323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3297 %
Double Excitation Contribution (+/-): 0.7029 % / 1.9674 %
||T1||/||T2|| : 6.0373
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 | | 0.879209 |
| 3 1 | 2 2 | 17 | | -0.419754 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.043446 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.047950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.197312
Printed all double excitations greater than 0.032682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3091 %
Double Excitation Contribution (+/-): 0.7133 % / 1.9775 %
||T1||/||T2|| : 6.0135
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 | | 0.419482 |
| 3 1 | 2 2 | 17 | | 0.858857 |
| 3 1 | 4 2 | 19 | | -0.232319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.042398 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.197291
Printed all double excitations greater than 0.032808
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.0970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6687 %
Double Excitation Contribution (+/-): 0.6850 % / 1.6463 %
||T1||/||T2|| : 6.4726
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 | | 0.799977 |
| 1 3 | 2 1 | 38 | | -0.307009 |
| 1 3 | 3 1 | 39 | | 0.399656 |
| 1 3 | 4 1 | 40 | | -0.232557 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 28 1 2 | 35 56 | (+) 3555 | 0.030970 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.032455 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.033347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197655
Printed all double excitations greater than 0.030537
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 7750
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3798677223 10.3367265398
2 0.4409194949 11.9980297826
3 0.4422628603 12.0345846131
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.144707273194783
@@ 4 2 -106.083655500524856
@@ 4 3 -106.082312135181041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3367 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5467 %
Double Excitation Contribution : 7.4533 %
||T1||/||T2|| : 3.5238
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 | | 0.956850 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.068175 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.094396 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.064652 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.055376 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.062676 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.090458 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.062725 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.055376 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.062676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.192402
Printed all double excitations greater than 0.054601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4760 %
Double Excitation Contribution : 7.5240 %
||T1||/||T2|| : 3.5058
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 | | 0.614001 |
| 2 3 | 2 1 | 29 | | -0.274505 |
| 3 2 | 1 1 | 13 | | 0.614001 |
| 3 2 | 2 1 | 14 | | -0.274505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.055858 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.058845 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.055858 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.058845 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192329
Printed all double excitations greater than 0.054860
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5791 %
Double Excitation Contribution : 7.4209 %
||T1||/||T2|| : 3.5321
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 | | 0.616633 |
| 2 3 | 2 1 | 29 | | -0.270167 |
| 3 2 | 1 1 | 13 | | -0.616633 |
| 3 2 | 2 1 | 14 | | 0.270167 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.056207 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.059192 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.056207 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.059192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.192436
Printed all double excitations greater than 0.054483
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 15458
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3805839968 10.3562173604
2 0.4391804839 11.9507088847
3 0.4421136554 12.0305245410
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.143990998694747
@@ 4 2 -106.085394511578784
@@ 4 3 -106.082461340089793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3728 %
Double Excitation Contribution (+/-): 0.7182 % / 1.9090 %
||T1||/||T2|| : 6.0880
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 | | 0.981534 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.033922 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.048628 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.033238 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.044285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197355
Printed all double excitations greater than 0.032417
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0940 %
Double Excitation Contribution (+/-): 1.0308 % / 1.8752 %
||T1||/||T2|| : 5.7803
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 | | 0.620134 |
| 2 3 | 2 1 | 29 | | -0.294488 |
| 3 2 | 1 1 | 13 | | 0.620134 |
| 3 2 | 2 1 | 14 | | -0.294488 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.025045 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028091 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.017288 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019164 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011903 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019933 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.011279 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008564 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010516 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.008948 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.019015 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.021117 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027688 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.029605 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.011015 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.012498 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | -0.006946 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | 0.007526 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.017725 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.018635 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.010123 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.011422 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.009289 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.009800 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.014279 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.018803 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.012884 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.014549 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.019215 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.021111 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.010342 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.010903 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.016299 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.017353 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.009646 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.010116 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.008734 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.011291 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.008302 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.009863 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.009940 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.010481 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.007467 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007798 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.007369 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.007967 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.009533 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007866 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.007837 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.008277 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008674 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007724 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007328 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007606 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.008277 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.008674 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.007724 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.007328 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.007606 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009712 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.021284 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.016445 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.024105 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.008158 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.025045 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028091 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.017288 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019164 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.019015 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.021117 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027688 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.029605 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.011015 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012498 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.006946 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007526 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.017725 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.018635 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010123 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011422 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021284 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016445 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024105 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011903 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019933 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011279 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.008734 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.011291 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.008302 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.009863 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009940 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.010481 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007467 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007798 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008158 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010516 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008948 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.009289 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.009800 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008564 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018803 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014549 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021111 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010903 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.017353 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010116 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009712 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014279 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007369 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009533 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007837 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012884 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019215 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.007967 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010342 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.016299 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007866 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009646 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.006819
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.0305 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9889 %
Double Excitation Contribution (+/-): 1.0659 % / 1.9452 %
||T1||/||T2|| : 5.6755
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 | | 0.630629 |
| 2 3 | 2 1 | 29 | | -0.277418 |
| 3 2 | 1 1 | 13 | | -0.630629 |
| 3 2 | 2 1 | 14 | | 0.277418 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.025648 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.028733 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.017708 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.019606 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.012156 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.020334 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.011503 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008930 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010195 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.008510 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.019454 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.021569 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.028311 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.030260 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.011242 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.012747 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (+) 5164 | 0.007073 |
| 3 1 2 1 | 6 26 1 1 | 18 26 | (-) 5164 | -0.007685 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.018079 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.019009 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.010323 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011649 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.009466 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.009988 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.014971 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.019380 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.013418 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014924 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.019895 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.021540 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.010736 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.011115 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.016731 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.017622 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.009880 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.010286 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.008253 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.010747 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.007953 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.009421 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.009398 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009887 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.007063 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007380 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.007388 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008012 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.009172 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.007712 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007266 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.008439 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008843 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.007875 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.007466 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.007751 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.008439 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008843 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.007875 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.007466 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.007751 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.011276 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.022280 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016934 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024694 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008846 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.025648 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028733 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.017708 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019606 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.019454 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.021569 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.028311 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030260 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.011242 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.012747 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (+) 6454 | -0.007073 |
| 4 2 1 2 | 6 1 1 1 | 6 57 | (-) 6454 | 0.007685 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.018079 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.019009 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.010323 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011649 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.022280 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016934 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024694 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.012156 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.020334 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.011503 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.008253 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.010747 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.007953 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.009421 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.009398 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009887 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.007063 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007380 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008846 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010195 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.008510 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.009466 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.009988 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008930 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.019380 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014924 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.021540 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.011115 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.017622 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.010286 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.011276 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.014971 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.007388 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.009172 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007266 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.013418 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.019895 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008012 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.010736 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.016731 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007712 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.009880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196966
Printed all double excitations greater than 0.006941
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 : -106.5245749954699903
Iter. 1: Coupled cluster CCSD energy : -106.5152631964242147
Iter. 2: Coupled cluster CCSD energy : -106.5177228290833398
Iter. 3: Coupled cluster CCSD energy : -106.5191446072645505
Iter. 4: Coupled cluster CCSD energy : -106.5189065769052945
Iter. 5: Coupled cluster CCSD energy : -106.5187570539684145
Iter. 6: Coupled cluster CCSD energy : -106.5187500829427023
Iter. 7: Coupled cluster CCSD energy : -106.5187420744159112
Iter. 8: Coupled cluster CCSD energy : -106.5187414579620082
Iter. 9: Coupled cluster CCSD energy : -106.5187441071724663
Iter. 10: Coupled cluster CCSD energy : -106.5187440237035332
Iter. 11: Coupled cluster CCSD energy : -106.5187442355613427
Iter. 12: Coupled cluster CCSD energy : -106.5187443513249121
Iter. 13: Coupled cluster CCSD energy : -106.5187443099471807
Iter. 14: Coupled cluster CCSD energy : -106.5187442636399027
Iter. 15: Coupled cluster CCSD energy : -106.5187442537652629
CCSD energy converged to within 0.10D-07 is -106.518744253765
Final 2-norm of the CC vector function: 2.38244457D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5245749955
Total CCSD energy: -106.5187442538
+--------------------------------------------+
! 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 0.1993902499 5.4256846970
2 0.2776089981 7.5541251078
3 0.3289485106 8.9511443076
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.319354003891050
@@ 1 2 -106.241135255650832
@@ 1 3 -106.189795743152217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0563 %
Double Excitation Contribution : 4.9437 %
||T1||/||T2|| : 4.3850
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 | | 0.780993 |
| 1 1 | 2 2 | 30 | | -0.274254 |
| 1 1 | 3 2 | 31 | | 0.431453 |
| 1 1 | 4 2 | 32 | | -0.222505 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.044696 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.061760 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.058957 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | 809 | -0.050194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9657
Printed all single excitations greater than 0.194994
Printed all double excitations greater than 0.044469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3857 %
Double Excitation Contribution : 4.6143 %
||T1||/||T2|| : 4.5466
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 | | 0.201053 |
| 1 1 | 2 2 | 30 | | 0.843687 |
| 1 1 | 3 2 | 31 | | 0.301074 |
| 1 1 | 4 2 | 32 | | 0.257751 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.077284 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.055597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.195331
Printed all double excitations greater than 0.042962
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4890 %
Double Excitation Contribution : 4.5110 %
||T1||/||T2|| : 4.6009
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 | | -0.545308 |
| 1 1 | 3 2 | 31 | | 0.740995 |
| 1 1 | 4 2 | 32 | | -0.232133 |
| 1 1 | 7 2 | 35 | | -0.195937 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.046386 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.054649 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.049007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042478
--------------------------
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 0.1828669544 4.9760629555
2 0.2715906700 7.3903580704
3 0.3253992729 8.8545646372
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.335877299363617
@@ 1 2 -106.247153583721101
@@ 1 3 -106.193344980841815
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9761 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7008 %
Double Excitation Contribution (+/-): 0.3364 % / 0.9628 %
||T1||/||T2|| : 8.7163
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 | | 0.762171 |
| 1 1 | 2 2 | 30 | | -0.305639 |
| 1 1 | 3 2 | 31 | | 0.462033 |
| 1 1 | 4 2 | 32 | | -0.236623 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.025895 |
| 1 1 1 1 | 12 1 2 2 | 40 29 | (-) 809 | -0.023557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198697
Printed all double excitations greater than 0.022796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5296 %
Double Excitation Contribution (+/-): 0.3511 % / 1.1193 %
||T1||/||T2|| : 8.1859
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 | | 0.225935 |
| 1 1 | 2 2 | 30 | | 0.822094 |
| 1 1 | 3 2 | 31 | | 0.334221 |
| 1 1 | 4 2 | 32 | | 0.263355 |
| 1 1 | 6 2 | 34 | | -0.254345 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.025211 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.028223 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | (-) 810 | -0.026556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198524
Printed all double excitations greater than 0.024252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4659 %
Double Excitation Contribution (+/-): 0.3603 % / 1.1738 %
||T1||/||T2|| : 8.0115
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 | | -0.592449 |
| 1 1 | 3 2 | 31 | | 0.724074 |
| 1 1 | 4 2 | 32 | | -0.219258 |
| 1 1 | 7 2 | 35 | | -0.213969 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.032310 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.027130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198460
Printed all double excitations greater than 0.024772
*******************************************************************************
--------------------------
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 0.2699973572 7.3470018230
2 0.3545375227 9.6474567474
3 0.3990640787 10.8590859688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.248746896543651
@@ 2 2 -106.164206731053767
@@ 2 3 -106.119680175105373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3701 %
Double Excitation Contribution : 4.6299 %
||T1||/||T2|| : 4.5386
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 | | 0.836396 |
| 2 1 | 2 2 | 17 | | -0.468302 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.044771 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.065155 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.054163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3948 %
Double Excitation Contribution : 4.6052 %
||T1||/||T2|| : 4.5513
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 | | 0.483358 |
| 2 1 | 2 2 | 17 | | 0.808339 |
| 2 1 | 4 2 | 19 | | -0.241513 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.059991 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.051171 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.044068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2751 %
Double Excitation Contribution : 4.7249 %
||T1||/||T2|| : 4.4905
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 | | 0.770761 |
| 1 2 | 2 1 | 32 | | -0.315951 |
| 1 2 | 3 1 | 33 | | 0.415375 |
| 1 2 | 4 1 | 34 | | -0.238936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.052051 |
| 2 1 1 1 | 5 14 2 2 | 20 42 | 2644 | 0.048566 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.044780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
*******************************************************************************
--------------------------
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 0.2676943405 7.2843335515
2 0.3522469277 9.5851264866
3 0.3921834869 10.6718555440
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.251049913215297
@@ 2 2 -106.166497326059940
@@ 2 3 -106.126560766822209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5192 %
Double Excitation Contribution (+/-): 0.3322 % / 1.1486 %
||T1||/||T2|| : 8.1566
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 | | 0.835483 |
| 2 1 | 2 2 | 17 | | -0.493629 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.032533 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.027101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.3436 % / 1.1583 %
||T1||/||T2|| : 8.0984
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 | | 0.513621 |
| 2 1 | 2 2 | 17 | | 0.804848 |
| 2 1 | 4 2 | 19 | | -0.257952 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.030020 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.3321 % / 1.0630 %
||T1||/||T2|| : 8.4071
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 | | 0.759078 |
| 1 2 | 2 1 | 32 | | -0.338678 |
| 1 2 | 3 1 | 33 | | 0.422401 |
| 1 2 | 4 1 | 34 | | -0.274026 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | (-) 2640 | 0.023683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
*******************************************************************************
--------------------------
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 0.2699973572 7.3470018230
2 0.3545375227 9.6474567474
3 0.3990640787 10.8590859688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.248746896543651
@@ 3 2 -106.164206731053781
@@ 3 3 -106.119680175105373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3701 %
Double Excitation Contribution : 4.6299 %
||T1||/||T2|| : 4.5386
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 | | 0.836396 |
| 3 1 | 2 2 | 17 | | -0.468302 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.044771 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.065155 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.054163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195315
Printed all double excitations greater than 0.043034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3948 %
Double Excitation Contribution : 4.6052 %
||T1||/||T2|| : 4.5513
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 | | 0.483358 |
| 3 1 | 2 2 | 17 | | 0.808339 |
| 3 1 | 4 2 | 19 | | -0.241513 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.059991 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.051171 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.044068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.195341
Printed all double excitations greater than 0.042919
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2751 %
Double Excitation Contribution : 4.7249 %
||T1||/||T2|| : 4.4905
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 | | 0.770761 |
| 1 3 | 2 1 | 38 | | -0.315951 |
| 1 3 | 3 1 | 39 | | 0.415375 |
| 1 3 | 4 1 | 40 | | -0.238936 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.052051 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.044780 |
| 1 1 3 1 | 3 22 1 2 | 39 50 | 3175 | 0.048566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043474
*******************************************************************************
--------------------------
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 0.2676943405 7.2843335515
2 0.3522469277 9.5851264866
3 0.3921834869 10.6718555440
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.251049913215297
@@ 3 2 -106.166497326059954
@@ 3 3 -106.126560766822209
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5192 %
Double Excitation Contribution (+/-): 0.3322 % / 1.1486 %
||T1||/||T2|| : 8.1566
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 | | 0.835483 |
| 3 1 | 2 2 | 17 | | -0.493629 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.032533 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.027101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198514
Printed all double excitations greater than 0.024338
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5851 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.3436 % / 1.1583 %
||T1||/||T2|| : 8.0984
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 | | 0.513621 |
| 3 1 | 2 2 | 17 | | 0.804848 |
| 3 1 | 4 2 | 19 | | -0.257952 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.030020 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | (-) 1416 | 0.025665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9898
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6049 %
Double Excitation Contribution (+/-): 0.3321 % / 1.0630 %
||T1||/||T2|| : 8.4071
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 | | 0.759078 |
| 1 3 | 2 1 | 38 | | -0.338678 |
| 1 3 | 3 1 | 39 | | 0.422401 |
| 1 3 | 4 1 | 40 | | -0.274026 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | (-) 3171 | 0.023683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023623
*******************************************************************************
--------------------------
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 0.4077670918 11.0959070038
2 0.4734342533 12.8828013650
3 0.4750972008 12.9280524693
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.110977161939672
@@ 4 2 -106.045310000456027
@@ 4 3 -106.043647052917706
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3659 %
Double Excitation Contribution : 4.6341 %
||T1||/||T2|| : 4.5365
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 | | 0.969764 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.073392 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.062298 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.047224 |
| 4 1 1 1 | 1 15 2 1 | 7 15 | 4691 | 0.043155 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.050611 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.047224 |
| 2 1 3 1 | 7 14 1 1 | 34 14 | 4676 | 0.043155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.195311
Printed all double excitations greater than 0.043054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5738 %
Double Excitation Contribution : 4.4262 %
||T1||/||T2|| : 4.6468
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 | | 0.592198 |
| 2 3 | 2 1 | 29 | | -0.328433 |
| 3 2 | 1 1 | 13 | | 0.592198 |
| 3 2 | 2 1 | 14 | | -0.328433 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | 0.011639 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.011639 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | 0.014223 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | -0.014121 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014121 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014223 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | -0.026017 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | 0.019659 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | 0.019799 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | 0.035264 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | 0.020129 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | 0.008897 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | -0.011733 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | -0.012274 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | 0.021352 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | -0.009780 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | -0.019808 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | -0.010021 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | -0.022258 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | 0.009141 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.036539 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | 0.016784 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | -0.028364 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | -0.018436 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | 0.015581 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | 0.023953 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | 0.019130 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | -0.029572 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | 0.016504 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | 0.027242 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | 0.016115 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | 0.014570 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | -0.009999 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | 0.013608 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | 0.017955 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | -0.010620 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | 0.014832 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | 0.009651 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | 0.008854 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | -0.015003 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | -0.010154 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | 0.017867 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | -0.015699 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009458 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009620 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014109 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.012491 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012282 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | 0.009458 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | -0.009620 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | 0.014109 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | -0.012491 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | 0.012282 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | -0.013512 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | 0.028783 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | 0.023107 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | -0.036934 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | -0.008478 |
| 2 1 3 1 | 14 28 1 1 | 41 28 | 5271 | 0.009269 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | -0.017134 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.026017 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019659 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.022258 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.009141 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.036539 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.016784 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.028364 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018436 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.028783 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.023107 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036934 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019799 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.035264 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020129 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008897 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014570 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.009999 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | 0.013608 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017955 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | -0.010620 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014832 |
| 4 2 1 2 | 2 4 1 1 | 2 60 | 6576 | 0.009269 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.017134 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.012274 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.021352 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009780 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019808 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.010021 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.015581 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011733 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.009651 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.008478 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023953 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.019130 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029572 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.016504 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027242 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016115 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.013512 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.008854 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.015003 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.010154 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017867 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.008415
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7190 %
Double Excitation Contribution : 4.2810 %
||T1||/||T2|| : 4.7285
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 | | 0.595237 |
| 2 3 | 2 1 | 29 | | -0.324736 |
| 3 2 | 1 1 | 13 | | -0.595237 |
| 3 2 | 2 1 | 14 | | 0.324736 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | 25 | -0.011703 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | 1537 | 0.011703 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | 47 | -0.014327 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | 62 | 0.014327 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | 2113 | -0.014327 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | 3329 | -0.014327 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | 5157 | 0.026179 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | 5158 | -0.019769 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | 5191 | -0.019815 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | 5192 | -0.035285 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | 5193 | -0.020172 |
| 4 1 1 1 | 1 27 2 1 | 7 27 | 5195 | -0.008909 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | 5200 | 0.011615 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | 5273 | 0.011213 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | 5274 | -0.020275 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | 5277 | 0.009465 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | 5278 | 0.019266 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | 5279 | 0.009776 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | 5159 | 0.022406 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | 5160 | -0.009200 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.036737 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | 5163 | -0.016896 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | 5168 | 0.028501 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | 5170 | 0.018535 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | 5172 | -0.015656 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | 5201 | -0.023843 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | 5202 | -0.019109 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | 5203 | 0.029628 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | 5206 | -0.016560 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | 5207 | -0.027417 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | 5208 | -0.016225 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | 5243 | -0.014504 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | 5244 | 0.009923 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | 5245 | -0.013573 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | 5248 | -0.017763 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | 5249 | 0.010587 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | 5254 | -0.014658 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | 5256 | -0.009551 |
| 3 1 2 1 | 2 1 1 2 | 14 29 | 5286 | -0.008432 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | 5287 | 0.014307 |
| 3 1 2 1 | 4 1 1 2 | 16 29 | 5288 | 0.009831 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | 5289 | -0.017408 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | 5293 | 0.015659 |
| 3 1 2 1 | 4 28 1 2 | 16 56 | 6422 | 0.009440 |
| 3 1 2 1 | 6 28 1 2 | 18 56 | 6424 | -0.009657 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | 6426 | 0.014139 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | 6431 | -0.012549 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | 6433 | 0.012325 |
| 2 1 3 1 | 1 25 1 1 | 28 25 | 5132 | -0.009440 |
| 2 1 3 1 | 3 25 1 1 | 30 25 | 5134 | 0.009657 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | 5136 | -0.014139 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | 5141 | 0.012549 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | 5143 | -0.012325 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | 5185 | 0.011615 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | 5186 | -0.027794 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | 5187 | -0.022850 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | 5188 | 0.036736 |
| 2 1 3 1 | 1 28 1 1 | 28 28 | 5258 | 0.008380 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | 5272 | 0.014307 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | 6447 | -0.026179 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | 6448 | 0.019769 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | 6449 | -0.022406 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | 6450 | 0.009200 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.036737 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | 6453 | 0.016896 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | 6458 | -0.028501 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | 6460 | -0.018535 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | 6491 | 0.027794 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | 6492 | 0.022850 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | 6493 | -0.036736 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | 6496 | 0.019815 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | 6497 | 0.035285 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | 6498 | 0.020172 |
| 4 2 1 2 | 4 2 2 1 | 10 58 | 6500 | 0.008909 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | 6533 | 0.014504 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | 6534 | -0.009923 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | 6535 | 0.013573 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | 6538 | 0.017763 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | 6539 | -0.010587 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | 6544 | 0.014658 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | 6577 | -0.014307 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | 6578 | -0.011213 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | 6579 | 0.020275 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | 6582 | -0.009465 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | 6583 | -0.019266 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | 6584 | -0.009776 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | 6462 | 0.015656 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | 6475 | -0.011615 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | 6546 | 0.009551 |
| 3 2 2 2 | 4 3 1 1 | 16 59 | 6548 | -0.008380 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | 6476 | 0.023843 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | 6477 | 0.019109 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | 6478 | -0.029628 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | 6481 | 0.016560 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | 6482 | 0.027417 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | 6483 | 0.016225 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | 6490 | -0.011615 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | 6561 | 0.008432 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | 6562 | -0.014307 |
| 2 2 3 2 | 4 3 1 1 | 31 59 | 6563 | -0.009831 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | 6564 | 0.017408 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | 6568 | -0.015659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9771
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.008276
*******************************************************************************
--------------------------
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 0.4079802416 11.1017071047
2 0.4700027457 12.7894252926
3 0.4746943625 12.9170906811
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.110764012147030
@@ 4 2 -106.048741508077555
@@ 4 3 -106.044049891235389
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4585 %
Double Excitation Contribution (+/-): 0.3599 % / 1.1816 %
||T1||/||T2|| : 7.9921
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 | | 0.985468 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.037162 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.031530 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.025184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.198453
Printed all double excitations greater than 0.024831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5153 %
Double Excitation Contribution (+/-): 0.4175 % / 1.0672 %
||T1||/||T2|| : 8.1457
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 | | 0.585509 |
| 2 3 | 2 1 | 29 | | -0.350781 |
| 3 2 | 1 1 | 13 | | 0.585509 |
| 3 2 | 2 1 | 14 | | -0.350781 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | -0.005743 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005743 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.006947 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007038 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007038 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.006947 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.011036 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.012987 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.008365 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.009794 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.009740 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.017416 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.009952 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.006015 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.010849 |
| 4 1 1 1 | 5 1 1 2 | 5 29 | (-) 5277 | 0.005160 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.010547 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | 0.005391 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.009396 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.011093 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.015784 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.018092 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.006812 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.008346 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.012204 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.014037 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.007288 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.009122 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | 0.006597 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007707 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.007270 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.011034 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.007282 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.009161 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.011596 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.014358 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.006947 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.008098 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.011070 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.013418 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.006762 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.007951 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.006179 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.008051 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.005508 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.005984 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.007449 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.008305 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.009700 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.005752 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.006923 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.007977 |
| 3 1 2 1 | 14 28 1 1 | 26 28 | (-) 5256 | -0.005192 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.005999 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.006131 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.008850 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.006916 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.008267 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005671 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.006958 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006169 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.005005 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006067 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | 0.005671 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.006958 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | 0.006169 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | 0.005005 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | -0.006067 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.005644 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.013573 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.011185 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.018055 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.007526 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.011036 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.012987 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008365 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.009794 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.009396 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.011093 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.015784 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018092 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.006812 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.008346 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012204 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014037 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007288 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009122 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.013573 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.011185 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018055 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.009740 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017416 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.009952 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.006179 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.008051 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.005508 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.005984 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.007449 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.008305 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009700 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.005752 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006923 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007977 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.007526 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006015 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010849 |
| 4 2 1 2 | 2 4 2 1 | 8 60 | (-) 6582 | 0.005160 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010547 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.005391 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006597 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007707 |
| 3 2 2 2 | 2 3 1 1 | 14 59 | (-) 6546 | -0.005192 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011034 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.009161 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014358 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008098 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013418 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.007951 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.005644 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007270 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005999 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008850 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008267 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.007282 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.011596 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006131 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.006947 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011070 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006916 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.006762 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.198510
Printed all double excitations greater than 0.004874
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9171 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4603 %
Double Excitation Contribution (+/-): 0.4295 % / 1.1102 %
||T1||/||T2|| : 7.9967
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 | | 0.602117 |
| 2 3 | 2 1 | 29 | | -0.331420 |
| 3 2 | 1 1 | 13 | | -0.602117 |
| 3 2 | 2 1 | 14 | | 0.331420 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 10 1 2 1 | 25 1 | (-) 25 | 0.005932 |
| 3 2 1 1 | 1 10 1 2 | 1 25 | (-) 1537 | 0.005932 |
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007176 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007176 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007176 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007176 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.011340 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.013313 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.008603 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.010050 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.010060 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.017961 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.010257 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.006122 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.010671 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.010093 |
| 4 1 1 1 | 1 1 2 2 | 7 29 | (-) 5279 | -0.005119 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.009648 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.011359 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.016223 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.018587 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.006986 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.008547 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.012535 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.014420 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.007490 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.009375 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (+) 5172 | -0.006777 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007920 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.007774 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.011462 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.007706 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.009487 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.012217 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.014780 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.007340 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.008339 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.011580 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.013736 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007058 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.008150 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.005778 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.007541 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.005139 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.005647 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.006994 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.007750 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.009073 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.005413 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.006485 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.007495 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.005901 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.006211 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.008486 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.006913 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.007700 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (+) 6426 | 0.005845 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007165 |
| 3 1 2 1 | 13 28 1 2 | 25 56 | (-) 6431 | 0.006349 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (+) 6433 | 0.005152 |
| 3 1 2 1 | 15 28 1 2 | 27 56 | (-) 6433 | -0.006234 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (+) 5136 | -0.005845 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.007165 |
| 2 1 3 1 | 10 25 1 1 | 37 25 | (-) 5141 | -0.006349 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (+) 5143 | -0.005152 |
| 2 1 3 1 | 12 25 1 1 | 39 25 | (-) 5143 | 0.006234 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.006794 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.014540 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.011702 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.018745 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.008422 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.011340 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.013313 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.008603 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.010050 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.009648 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.011359 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.016223 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.018587 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.006986 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.008547 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.012535 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.014420 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.007490 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.009375 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.014540 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.011702 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.018745 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.010060 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.017961 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010257 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.005778 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.007541 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.005139 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.005647 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.006994 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.007750 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.009073 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.005413 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.006485 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.007495 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.008422 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.006122 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.010671 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.010093 |
| 4 2 1 2 | 4 4 2 1 | 10 60 | (-) 6584 | 0.005119 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (+) 6462 | 0.006777 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007920 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.011462 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.009487 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.014780 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.008339 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.013736 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008150 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.006794 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.007774 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.005901 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.008486 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.007700 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.007706 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.012217 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.006211 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.007340 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.011580 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.006913 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.198454
Printed all double excitations greater than 0.004963
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 : -106.5187442537652629
Iter. 1: Coupled cluster CC3 energy : -106.5271275493088865
Iter. 2: Coupled cluster CC3 energy : -106.5265845791215042
Iter. 3: Coupled cluster CC3 energy : -106.5266981365426062
Iter. 4: Coupled cluster CC3 energy : -106.5267608508218302
Iter. 5: Coupled cluster CC3 energy : -106.5267759505635468
Iter. 6: Coupled cluster CC3 energy : -106.5267706961521412
Iter. 7: Coupled cluster CC3 energy : -106.5267743358375157
Iter. 8: Coupled cluster CC3 energy : -106.5267752347944139
Iter. 9: Coupled cluster CC3 energy : -106.5267747897900108
Iter. 10: Coupled cluster CC3 energy : -106.5267748670569574
Iter. 11: Coupled cluster CC3 energy : -106.5267748653178330
CC3 energy converged to within 0.10D-07 is -106.526774865318
Final 2-norm of the CC vector function: 9.28884413D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5187442538
Total CC3 energy: -106.5267748653
+--------------------------------------------+
! 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= 0.328949
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1972538194 5.3675494677
2 0.2767973852 7.5320399964
3 0.3283388580 8.9345548160
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.329521045878238
@@ 1 2 -106.249977480140018
@@ 1 3 -106.198436007320481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7582 %
Double Excitation Contribution : 9.2418 %
||T1||/||T2|| : 3.1337
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 | | 0.763261 |
| 1 1 | 2 2 | 30 | | -0.262945 |
| 1 1 | 3 2 | 31 | | 0.427598 |
| 1 1 | 4 2 | 32 | | -0.210811 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.076264 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077629 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.106807 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8722 %
Double Excitation Contribution : 8.1278 %
||T1||/||T2|| : 3.3621
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 | | 0.827416 |
| 1 1 | 3 2 | 31 | | 0.297960 |
| 1 1 | 4 2 | 32 | | 0.258022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.062863 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.059869 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.111632 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.065874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.191700
Printed all double excitations greater than 0.057018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0689 %
Double Excitation Contribution : 7.9311 %
||T1||/||T2|| : 3.4071
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 | | -0.537613 |
| 1 1 | 3 2 | 31 | | 0.725967 |
| 1 1 | 4 2 | 32 | | -0.223052 |
| 1 1 | 7 2 | 35 | | -0.195008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070661 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.058099 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.058658 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077207 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.057415 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056324
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= 0.328339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197255 5.367572
2 0.276797 7.532028
3 0.328338 8.934534
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.198436761028887
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7582 %
Double Excitation Contribution : 9.2418 %
||T1||/||T2|| : 3.1337
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 | | 0.763263 |
| 1 1 | 2 2 | 30 | | -0.262945 |
| 1 1 | 3 2 | 31 | | 0.427597 |
| 1 1 | 4 2 | 32 | | -0.210810 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.076264 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.077629 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.106807 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.084485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.190534
Printed all double excitations greater than 0.060801
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8722 %
Double Excitation Contribution : 8.1278 %
||T1||/||T2|| : 3.3621
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 | | 0.827416 |
| 1 1 | 3 2 | 31 | | 0.297958 |
| 1 1 | 4 2 | 32 | | 0.258022 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.062863 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.059869 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.111632 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.065874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9297
Printed all single excitations greater than 0.191700
Printed all double excitations greater than 0.057018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.9345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0689 %
Double Excitation Contribution : 7.9311 %
||T1||/||T2|| : 3.4071
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 | | -0.537610 |
| 1 1 | 3 2 | 31 | | 0.725969 |
| 1 1 | 4 2 | 32 | | -0.223052 |
| 1 1 | 7 2 | 35 | | -0.195008 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | 0.070661 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | 495 | 0.058099 |
| 1 1 1 1 | 3 3 2 2 | 31 31 | 496 | -0.058659 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | 592 | -0.077207 |
| 1 1 1 1 | 7 3 2 2 | 35 31 | 626 | 0.057416 |
| 1 1 1 1 | 12 3 2 2 | 40 31 | 811 | -0.057351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.191905
Printed all double excitations greater than 0.056324
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= 0.276797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197335 5.369765
2 0.276828 7.532887
Converged root to diff. -0.000032 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.249946366471249
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9366 %
Double Excitation Contribution : 9.0634 %
||T1||/||T2|| : 3.1676
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 | | 0.763983 |
| 1 1 | 2 2 | 30 | | -0.263470 |
| 1 1 | 3 2 | 31 | | 0.427810 |
| 1 1 | 4 2 | 32 | | -0.211239 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.074833 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.076287 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.105031 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.083665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.190721
Printed all double excitations greater than 0.060211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5329 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0056 %
Double Excitation Contribution : 7.9944 %
||T1||/||T2|| : 3.3924
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 | | 0.827994 |
| 1 1 | 3 2 | 31 | | 0.298256 |
| 1 1 | 4 2 | 32 | | 0.258045 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | -0.061675 |
| 1 1 1 1 | 2 2 2 2 | 30 30 | 465 | 0.058921 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | 591 | -0.110552 |
| 1 1 1 1 | 12 2 2 2 | 40 30 | 810 | -0.065659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9300
Printed all single excitations greater than 0.191839
Printed all double excitations greater than 0.056549
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197442 5.372682
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197442 5.372680
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.329332484640858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1811 %
Double Excitation Contribution : 8.8189 %
||T1||/||T2|| : 3.2155
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 | | 0.764930 |
| 1 1 | 2 2 | 30 | | -0.263952 |
| 1 1 | 3 2 | 31 | | 0.428217 |
| 1 1 | 4 2 | 32 | | -0.211953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 29 29 | 435 | -0.072856 |
| 1 1 1 1 | 2 1 2 2 | 30 29 | 464 | 0.074412 |
| 1 1 1 1 | 3 1 2 2 | 31 29 | 494 | -0.102590 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | 590 | -0.082501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.190978
Printed all double excitations greater than 0.059393
--------------------------
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= 0.325399
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1855599440 5.0493429310
2 0.2723205606 7.4102194022
3 0.3254161538 8.8550239902
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -106.341214921285513
@@ 1 2 -106.254454304739866
@@ 1 3 -106.201358711480921
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8782 %
Double Excitation Contribution (+/-): 0.5787 % / 1.5431 %
||T1||/||T2|| : 6.7918
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 | | 0.761369 |
| 1 1 | 2 2 | 30 | | -0.302231 |
| 1 1 | 3 2 | 31 | | 0.458368 |
| 1 1 | 4 2 | 32 | | -0.235347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.039055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3150 %
Double Excitation Contribution (+/-): 0.6403 % / 2.0447 %
||T1||/||T2|| : 6.0203
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 | | 0.220007 |
| 1 1 | 2 2 | 30 | | 0.821114 |
| 1 1 | 3 2 | 31 | | 0.324934 |
| 1 1 | 4 2 | 32 | | 0.266128 |
| 1 1 | 6 2 | 34 | | -0.249040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.046487 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.041049 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1395 %
Double Excitation Contribution (+/-): 0.6741 % / 2.1864 %
||T1||/||T2|| : 5.8274
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 | | -0.581119 |
| 1 1 | 3 2 | 31 | | 0.725092 |
| 1 1 | 4 2 | 32 | | -0.218299 |
| 1 1 | 7 2 | 35 | | -0.214189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.058153 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035223 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033826
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= 0.325416
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185560 5.049346
2 0.272321 7.410223
3 0.325416 8.855028
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -106.201358561595029
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8782 %
Double Excitation Contribution (+/-): 0.5787 % / 1.5431 %
||T1||/||T2|| : 6.7918
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 | | 0.761369 |
| 1 1 | 2 2 | 30 | | -0.302231 |
| 1 1 | 3 2 | 31 | | 0.458368 |
| 1 1 | 4 2 | 32 | | -0.235347 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.039055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197867
Printed all double excitations greater than 0.029133
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4102 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3150 %
Double Excitation Contribution (+/-): 0.6403 % / 2.0447 %
||T1||/||T2|| : 6.0203
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 | | 0.220007 |
| 1 1 | 2 2 | 30 | | 0.821114 |
| 1 1 | 3 2 | 31 | | 0.324934 |
| 1 1 | 4 2 | 32 | | 0.266128 |
| 1 1 | 6 2 | 34 | | -0.249040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.046487 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.041049 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.041220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.197297
Printed all double excitations greater than 0.032772
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.8550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1395 %
Double Excitation Contribution (+/-): 0.6741 % / 2.1864 %
||T1||/||T2|| : 5.8274
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 | | -0.581119 |
| 1 1 | 3 2 | 31 | | 0.725092 |
| 1 1 | 4 2 | 32 | | -0.218299 |
| 1 1 | 7 2 | 35 | | -0.214189 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 31 29 | (-) 494 | 0.058153 |
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | 0.035223 |
| 1 1 1 1 | 6 3 2 2 | 34 31 | (-) 592 | -0.039969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.197119
Printed all double excitations greater than 0.033826
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= 0.272321
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185476 5.047048
2 0.272301 7.409700
Converged root to diff. 0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -106.254473399080680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9061 %
Double Excitation Contribution (+/-): 0.5701 % / 1.5238 %
||T1||/||T2|| : 6.8379
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 | | 0.761467 |
| 1 1 | 2 2 | 30 | | -0.302355 |
| 1 1 | 3 2 | 31 | | 0.458405 |
| 1 1 | 4 2 | 32 | | -0.235369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.038610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.197895
Printed all double excitations greater than 0.028941
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3634 %
Double Excitation Contribution (+/-): 0.6294 % / 2.0071 %
||T1||/||T2|| : 6.0768
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 | | 0.220301 |
| 1 1 | 2 2 | 30 | | 0.821253 |
| 1 1 | 3 2 | 31 | | 0.325160 |
| 1 1 | 4 2 | 32 | | 0.266030 |
| 1 1 | 6 2 | 34 | | -0.249083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 2 2 | 30 29 | (-) 464 | 0.045571 |
| 1 1 1 1 | 3 2 2 2 | 31 30 | (-) 495 | -0.040311 |
| 1 1 1 1 | 6 2 2 2 | 34 30 | (-) 591 | -0.040816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.197346
Printed all double excitations greater than 0.032475
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185350 5.043636
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.185350
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185349 5.043613
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -106.341425500904236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9478 %
Double Excitation Contribution (+/-): 0.5574 % / 1.4948 %
||T1||/||T2|| : 6.9086
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 | | 0.761603 |
| 1 1 | 2 2 | 30 | | -0.302379 |
| 1 1 | 3 2 | 31 | | 0.458585 |
| 1 1 | 4 2 | 32 | | -0.235384 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 1 2 2 | 34 29 | (-) 590 | -0.037940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.197937
Printed all double excitations greater than 0.028651
*******************************************************************************
--------------------------
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= 0.399064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697912542 7.3413934734
2 0.3541781541 9.6376778310
3 0.3978379256 10.8257206481
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.256983611160891
@@ 2 2 -106.172596711179111
@@ 2 3 -106.128936939670112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5467 %
Double Excitation Contribution : 8.4533 %
||T1||/||T2|| : 3.2908
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 | | 0.818140 |
| 2 1 | 2 2 | 17 | | -0.461244 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.081999 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.060466 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.066448 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.096192 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6934 %
Double Excitation Contribution : 8.3066 %
||T1||/||T2|| : 3.3224
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 | | 0.472980 |
| 2 1 | 2 2 | 17 | | 0.792641 |
| 2 1 | 4 2 | 19 | | -0.238614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.060328 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.076233 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8333 %
Double Excitation Contribution : 8.1667 %
||T1||/||T2|| : 3.3533
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 | | 0.759278 |
| 1 2 | 2 1 | 32 | | -0.304964 |
| 1 2 | 3 1 | 33 | | 0.410289 |
| 1 2 | 4 1 | 34 | | -0.231475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.065915 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | 2609 | -0.073601 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | 2611 | -0.063533 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.071020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057155
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= 0.397838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269792 7.341417
2 0.354179 9.637689
3 0.397838 10.825726
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.128936747187296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5467 %
Double Excitation Contribution : 8.4533 %
||T1||/||T2|| : 3.2909
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 | | 0.818139 |
| 2 1 | 2 2 | 17 | | -0.461245 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.081999 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.060466 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.066448 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.096192 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6934 %
Double Excitation Contribution : 8.3066 %
||T1||/||T2|| : 3.3224
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 | | 0.472980 |
| 2 1 | 2 2 | 17 | | 0.792641 |
| 2 1 | 4 2 | 19 | | -0.238614 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.060328 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.076233 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8333 %
Double Excitation Contribution : 8.1667 %
||T1||/||T2|| : 3.3533
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 | | 0.759278 |
| 1 2 | 2 1 | 32 | | -0.304964 |
| 1 2 | 3 1 | 33 | | 0.410289 |
| 1 2 | 4 1 | 34 | | -0.231475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 14 2 2 | 16 42 | 2640 | -0.065915 |
| 1 1 2 1 | 19 13 1 2 | 49 41 | 2609 | -0.073601 |
| 1 1 2 1 | 21 13 1 2 | 51 41 | 2611 | -0.063533 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | 2614 | -0.071020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057155
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= 0.354179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269814 7.342013
2 0.354201 9.638300
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -106.172573858572292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6801 %
Double Excitation Contribution : 8.3199 %
||T1||/||T2|| : 3.3195
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 | | 0.818761 |
| 2 1 | 2 2 | 17 | | -0.461558 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.080597 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.059554 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.065402 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.095299 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8185 %
Double Excitation Contribution : 8.1815 %
||T1||/||T2|| : 3.3500
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 | | 0.473404 |
| 2 1 | 2 2 | 17 | | 0.793146 |
| 2 1 | 4 2 | 19 | | -0.238685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085105 |
| 2 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060236 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.059726 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | 1405 | -0.075150 |
| 4 1 3 1 | 5 22 1 1 | 63 22 | 1407 | -0.063969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191644
Printed all double excitations greater than 0.057207
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269851 7.343027
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.256923570084169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9072 %
Double Excitation Contribution : 8.0928 %
||T1||/||T2|| : 3.3700
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 | | 0.819895 |
| 2 1 | 2 2 | 17 | | -0.461915 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | 1319 | -0.078235 |
| 1 1 2 1 | 10 21 1 1 | 40 21 | 1320 | 0.058013 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | 1321 | -0.063617 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | 1324 | -0.093760 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | 1330 | -0.064170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056896
*******************************************************************************
--------------------------
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= 0.392183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2680075796 7.2928572192
2 0.3522587214 9.5854474086
3 0.3926206468 10.6837512688
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -106.258767285734265
@@ 2 2 -106.174516143944174
@@ 2 3 -106.134154218517963
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2366 %
Double Excitation Contribution (+/-): 0.6011 % / 2.1623 %
||T1||/||T2|| : 5.9319
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 | | 0.830864 |
| 2 1 | 2 2 | 17 | | -0.489504 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.041132 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.033298 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2129 %
Double Excitation Contribution (+/-): 0.6351 % / 2.1520 %
||T1||/||T2|| : 5.9059
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 | | 0.505985 |
| 2 1 | 2 2 | 17 | | 0.801521 |
| 2 1 | 4 2 | 19 | | -0.257601 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4633 %
Double Excitation Contribution (+/-): 0.6266 % / 1.9101 %
||T1||/||T2|| : 6.1985
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 | | 0.759692 |
| 1 2 | 2 1 | 32 | | -0.329923 |
| 1 2 | 3 1 | 33 | | 0.421227 |
| 1 2 | 4 1 | 34 | | -0.266194 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.034286 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.034583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
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= 0.392621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268011 7.292961
2 0.352262 9.585549
3 0.392624 10.683841
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -106.134150923537121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2366 %
Double Excitation Contribution (+/-): 0.6011 % / 2.1623 %
||T1||/||T2|| : 5.9319
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 | | 0.830861 |
| 2 1 | 2 2 | 17 | | -0.489509 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.041132 |
| 1 1 2 1 | 11 21 1 1 | 41 21 | (-) 1321 | 0.033298 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2129 %
Double Excitation Contribution (+/-): 0.6351 % / 2.1520 %
||T1||/||T2|| : 5.9059
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 | | 0.505991 |
| 2 1 | 2 2 | 17 | | 0.801517 |
| 2 1 | 4 2 | 19 | | -0.257600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4633 %
Double Excitation Contribution (+/-): 0.6266 % / 1.9101 %
||T1||/||T2|| : 6.1985
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 | | 0.759692 |
| 1 2 | 2 1 | 32 | | -0.329923 |
| 1 2 | 3 1 | 33 | | 0.421227 |
| 1 2 | 4 1 | 34 | | -0.266194 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 13 1 2 | 49 41 | (-) 2609 | 0.034286 |
| 1 1 2 1 | 24 13 1 2 | 54 41 | (-) 2614 | 0.034583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
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= 0.352262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268013 7.293000
2 0.352270 9.585753
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 -106.174504896114243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2773 %
Double Excitation Contribution (+/-): 0.5933 % / 2.1294 %
||T1||/||T2|| : 5.9773
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 | | 0.831010 |
| 2 1 | 2 2 | 17 | | -0.489659 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.040456 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.048288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2525 %
Double Excitation Contribution (+/-): 0.6266 % / 2.1210 %
||T1||/||T2|| : 5.9495
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 | | 0.506246 |
| 2 1 | 2 2 | 17 | | 0.801601 |
| 2 1 | 4 2 | 19 | | -0.257592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043218 |
| 4 1 3 1 | 3 22 1 1 | 61 22 | (-) 1405 | 0.036899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033151
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268016 7.293079
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -106.258759128804186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3548 %
Double Excitation Contribution (+/-): 0.5784 % / 2.0667 %
||T1||/||T2|| : 6.0667
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 | | 0.831427 |
| 2 1 | 2 2 | 17 | | -0.489722 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 9 21 1 1 | 39 21 | (-) 1319 | 0.039174 |
| 1 1 2 1 | 14 21 1 1 | 44 21 | (-) 1324 | 0.047475 |
| 1 1 2 1 | 20 21 1 1 | 50 21 | (-) 1330 | 0.032597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032528
*******************************************************************************
--------------------------
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= 0.399064
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2697912542 7.3413934734
2 0.3541781541 9.6376778310
3 0.3978379256 10.8257206481
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.256983611160905
@@ 3 2 -106.172596711179111
@@ 3 3 -106.128936939670126
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5467 %
Double Excitation Contribution : 8.4533 %
||T1||/||T2|| : 3.2908
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 | | 0.818140 |
| 3 1 | 2 2 | 17 | | -0.461244 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.081999 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.060466 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.066448 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.096192 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6934 %
Double Excitation Contribution : 8.3066 %
||T1||/||T2|| : 3.3224
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 | | 0.472980 |
| 3 1 | 2 2 | 17 | | 0.792641 |
| 3 1 | 4 2 | 19 | | -0.238614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.060328 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.076233 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8333 %
Double Excitation Contribution : 8.1667 %
||T1||/||T2|| : 3.3533
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 | | 0.759278 |
| 1 3 | 2 1 | 38 | | -0.304964 |
| 1 3 | 3 1 | 39 | | 0.410289 |
| 1 3 | 4 1 | 40 | | -0.231475 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.065915 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | 3125 | -0.073601 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | 3127 | -0.063533 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.071020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057155
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= 0.397838
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269792 7.341417
2 0.354179 9.637689
3 0.397838 10.825726
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.128936747187311
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5467 %
Double Excitation Contribution : 8.4533 %
||T1||/||T2|| : 3.2909
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 | | 0.818139 |
| 3 1 | 2 2 | 17 | | -0.461245 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.081999 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.060466 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.066448 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.096192 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191360
Printed all double excitations greater than 0.058149
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6377 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6934 %
Double Excitation Contribution : 8.3066 %
||T1||/||T2|| : 3.3224
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 | | 0.472980 |
| 3 1 | 2 2 | 17 | | 0.792641 |
| 3 1 | 4 2 | 19 | | -0.238614 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085783 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060391 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.060328 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.076233 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.064747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.191513
Printed all double excitations greater than 0.057642
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.8257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8333 %
Double Excitation Contribution : 8.1667 %
||T1||/||T2|| : 3.3533
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 | | 0.759278 |
| 1 3 | 2 1 | 38 | | -0.304964 |
| 1 3 | 3 1 | 39 | | 0.410289 |
| 1 3 | 4 1 | 40 | | -0.231475 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 5 22 1 2 | 35 50 | 3171 | -0.065915 |
| 1 1 3 1 | 17 21 1 2 | 53 49 | 3125 | -0.073601 |
| 1 1 3 1 | 19 21 1 2 | 55 49 | 3127 | -0.063533 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | 3130 | -0.071020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9541
Printed all single excitations greater than 0.191659
Printed all double excitations greater than 0.057155
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= 0.354179
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269814 7.342013
2 0.354201 9.638300
Converged root to diff. -0.000022 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -106.172573858572292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6801 %
Double Excitation Contribution : 8.3199 %
||T1||/||T2|| : 3.3195
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 | | 0.818761 |
| 3 1 | 2 2 | 17 | | -0.461558 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.080597 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.059554 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.065402 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.095299 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.191499
Printed all double excitations greater than 0.057688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8185 %
Double Excitation Contribution : 8.1815 %
||T1||/||T2|| : 3.3500
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 | | 0.473404 |
| 3 1 | 2 2 | 17 | | 0.793146 |
| 3 1 | 4 2 | 19 | | -0.238685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | 1410 | -0.085105 |
| 3 1 1 1 | 8 23 1 1 | 8 23 | 1416 | -0.060236 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.059726 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | 1405 | -0.075150 |
| 1 1 3 1 | 27 22 1 1 | 63 22 | 1407 | -0.063969 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.191644
Printed all double excitations greater than 0.057207
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269814
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269851 7.343027
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.256923570084169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3430 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9072 %
Double Excitation Contribution : 8.0928 %
||T1||/||T2|| : 3.3700
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 | | 0.819895 |
| 3 1 | 2 2 | 17 | | -0.461915 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | 1319 | -0.078235 |
| 1 1 3 1 | 4 21 1 1 | 40 21 | 1320 | 0.058013 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | 1321 | -0.063617 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | 1324 | -0.093760 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | 1330 | -0.064170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.191737
Printed all double excitations greater than 0.056896
*******************************************************************************
--------------------------
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= 0.392183
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2680075796 7.2928572192
2 0.3522587214 9.5854474086
3 0.3926206468 10.6837512688
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -106.258767285734265
@@ 3 2 -106.174516143944160
@@ 3 3 -106.134154218517978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2929 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2366 %
Double Excitation Contribution (+/-): 0.6011 % / 2.1623 %
||T1||/||T2|| : 5.9319
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 | | 0.830864 |
| 3 1 | 2 2 | 17 | | -0.489504 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.041132 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.033298 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5854 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2129 %
Double Excitation Contribution (+/-): 0.6351 % / 2.1520 %
||T1||/||T2|| : 5.9059
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 | | 0.505985 |
| 3 1 | 2 2 | 17 | | 0.801521 |
| 3 1 | 4 2 | 19 | | -0.257601 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4633 %
Double Excitation Contribution (+/-): 0.6266 % / 1.9101 %
||T1||/||T2|| : 6.1985
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 | | 0.759692 |
| 1 3 | 2 1 | 38 | | -0.329923 |
| 1 3 | 3 1 | 39 | | 0.421227 |
| 1 3 | 4 1 | 40 | | -0.266194 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.034286 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.034583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
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= 0.392621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268011 7.292961
2 0.352262 9.585549
3 0.392624 10.683841
Converged root to diff. -0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -106.134150923537135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2366 %
Double Excitation Contribution (+/-): 0.6011 % / 2.1623 %
||T1||/||T2|| : 5.9319
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 | | 0.830861 |
| 3 1 | 2 2 | 17 | | -0.489509 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.041132 |
| 1 1 3 1 | 5 21 1 1 | 41 21 | (-) 1321 | 0.033298 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197217
Printed all double excitations greater than 0.033247
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2129 %
Double Excitation Contribution (+/-): 0.6351 % / 2.1520 %
||T1||/||T2|| : 5.9059
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 | | 0.505991 |
| 3 1 | 2 2 | 17 | | 0.801517 |
| 3 1 | 4 2 | 19 | | -0.257600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043545 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.037404 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197193
Printed all double excitations greater than 0.033389
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4633 %
Double Excitation Contribution (+/-): 0.6266 % / 1.9101 %
||T1||/||T2|| : 6.1985
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 | | 0.759692 |
| 1 3 | 2 1 | 38 | | -0.329923 |
| 1 3 | 3 1 | 39 | | 0.421227 |
| 1 3 | 4 1 | 40 | | -0.266194 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 17 21 1 2 | 53 49 | (-) 3125 | 0.034286 |
| 1 1 3 1 | 22 21 1 2 | 58 49 | (-) 3130 | 0.034583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197447
Printed all double excitations greater than 0.031854
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= 0.352262
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268013 7.293000
2 0.352270 9.585753
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 -106.174504896114243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2773 %
Double Excitation Contribution (+/-): 0.5933 % / 2.1294 %
||T1||/||T2|| : 5.9773
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 | | 0.831010 |
| 3 1 | 2 2 | 17 | | -0.489659 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.040456 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.048288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197258
Printed all double excitations greater than 0.033001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2525 %
Double Excitation Contribution (+/-): 0.6266 % / 2.1210 %
||T1||/||T2|| : 5.9495
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 | | 0.506246 |
| 3 1 | 2 2 | 17 | | 0.801601 |
| 3 1 | 4 2 | 19 | | -0.257592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 23 1 1 | 2 23 | (-) 1410 | 0.043218 |
| 1 1 3 1 | 25 22 1 1 | 61 22 | (-) 1405 | 0.036899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.197233
Printed all double excitations greater than 0.033151
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268013
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268016 7.293079
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -106.258759128804186
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2931 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3548 %
Double Excitation Contribution (+/-): 0.5784 % / 2.0667 %
||T1||/||T2|| : 6.0667
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 | | 0.831427 |
| 3 1 | 2 2 | 17 | | -0.489722 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 21 1 1 | 39 21 | (-) 1319 | 0.039174 |
| 1 1 3 1 | 8 21 1 1 | 44 21 | (-) 1324 | 0.047475 |
| 1 1 3 1 | 14 21 1 1 | 50 21 | (-) 1330 | 0.032597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.197337
Printed all double excitations greater than 0.032528
*******************************************************************************
--------------------------
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= 0.475097
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4074937954 11.0884702285
2 0.4714859284 12.8297847479
3 0.4731971678 12.8763499410
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.119281069967514
@@ 4 2 -106.055288936896233
@@ 4 3 -106.053577697482822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6374 %
Double Excitation Contribution : 8.3626 %
||T1||/||T2|| : 3.3103
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 | | 0.950593 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.074081 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.107327 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.074178 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.058101 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064674 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.091159 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.067180 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.058101 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191455
Printed all double excitations greater than 0.057836
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7996 %
Double Excitation Contribution : 8.2004 %
||T1||/||T2|| : 3.3458
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 | | 0.580884 |
| 2 3 | 2 1 | 29 | | -0.322181 |
| 3 2 | 1 1 | 13 | | 0.580884 |
| 3 2 | 2 1 | 14 | | -0.322181 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.060006 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.060006 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.191624
Printed all double excitations greater than 0.057273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9278 %
Double Excitation Contribution : 8.0722 %
||T1||/||T2|| : 3.3746
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 | | 0.584259 |
| 2 3 | 2 1 | 29 | | -0.317917 |
| 3 2 | 1 1 | 13 | | -0.584259 |
| 3 2 | 2 1 | 14 | | 0.317917 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.060368 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.060368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9445
Printed all single excitations greater than 0.191758
Printed all double excitations greater than 0.056823
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= 0.473197
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407496 11.088537
2 0.471492 12.829946
3 0.473202 12.876483
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.053572806513259
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6426 %
Double Excitation Contribution : 8.3574 %
||T1||/||T2|| : 3.3114
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 | | 0.950624 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.074042 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.107287 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.074167 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.058079 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064655 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.091104 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.067145 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.058079 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8058 %
Double Excitation Contribution : 8.1942 %
||T1||/||T2|| : 3.3472
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 | | 0.580917 |
| 2 3 | 2 1 | 29 | | -0.322166 |
| 3 2 | 1 1 | 13 | | 0.580917 |
| 3 2 | 2 1 | 14 | | -0.322166 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.059975 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.059975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.191631
Printed all double excitations greater than 0.057251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8765 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9340 %
Double Excitation Contribution : 8.0660 %
||T1||/||T2|| : 3.3760
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 | | 0.584286 |
| 2 3 | 2 1 | 29 | | -0.317921 |
| 3 2 | 1 1 | 13 | | -0.584286 |
| 3 2 | 2 1 | 14 | | 0.317921 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | 0.060337 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.060337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9446
Printed all single excitations greater than 0.191764
Printed all double excitations greater than 0.056802
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= 0.471492
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407496 11.088536
2 0.471494 12.829994
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 -106.055281248184457
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0885 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6426 %
Double Excitation Contribution : 8.3574 %
||T1||/||T2|| : 3.3114
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 | | 0.950624 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.074042 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.107287 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.074167 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.058079 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064655 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.091104 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.067145 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.058079 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.191460
Printed all double excitations greater than 0.057819
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8119 %
Double Excitation Contribution : 8.1881 %
||T1||/||T2|| : 3.3486
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 | | 0.580951 |
| 2 3 | 2 1 | 29 | | -0.322149 |
| 3 2 | 1 1 | 13 | | 0.580951 |
| 3 2 | 2 1 | 14 | | -0.322149 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 4 26 1 1 | 16 26 | 5162 | -0.059945 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | 6452 | -0.059945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.191637
Printed all double excitations greater than 0.057230
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407512 11.088979
Converged root to diff. -0.000016 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -106.119262386178718
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8209 %
Double Excitation Contribution : 8.1791 %
||T1||/||T2|| : 3.3506
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 | | 0.951551 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | 4643 | -0.072537 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | 4646 | -0.105954 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | 4652 | -0.073872 |
| 4 1 1 1 | 1 15 1 1 | 1 15 | 4685 | 0.057204 |
| 4 1 1 1 | 3 15 1 1 | 3 15 | 4687 | -0.064060 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | 4641 | -0.089041 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | 4642 | 0.065797 |
| 2 1 3 1 | 1 14 1 1 | 28 14 | 4670 | 0.057204 |
| 2 1 3 1 | 3 14 1 1 | 30 14 | 4672 | -0.064060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.191646
Printed all double excitations greater than 0.057198
*******************************************************************************
--------------------------
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= 0.474694
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4079003227 11.0995324006
2 0.4686404812 12.7523561900
3 0.4728412408 12.8666646735
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -106.118874542607116
@@ 4 2 -106.058134384127243
@@ 4 3 -106.053933624527005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1268 %
Double Excitation Contribution (+/-): 0.6657 % / 2.2075 %
||T1||/||T2|| : 5.8142
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 | | 0.978798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.038101 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.055096 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.038056 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.046770 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 1.0902 % / 2.0567 %
||T1||/||T2|| : 5.5478
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 | | 0.582971 |
| 2 3 | 2 1 | 29 | | -0.345818 |
| 3 2 | 1 1 | 13 | | 0.582971 |
| 3 2 | 2 1 | 14 | | -0.345818 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007353 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007444 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007444 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007353 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.027285 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028317 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.019030 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019907 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011409 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019255 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010394 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008179 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008114 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013738 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011494 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.022067 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.023280 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008721 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009409 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027906 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.030025 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013817 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.015334 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016060 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017883 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008854 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010818 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007595 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012321 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.017863 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011586 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013776 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016937 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020054 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008749 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009868 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012764 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015205 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007193 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008393 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.014322 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.015650 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.009433 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.010340 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012472 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.013618 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013742 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015055 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008364 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.009417 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008743 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009758 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009238 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008566 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011683 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007970 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009205 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007949 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007949 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009335 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020312 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015729 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023733 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010949 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.027285 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028317 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019030 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019907 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022067 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023280 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008721 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009409 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027906 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030025 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.013817 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015334 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016060 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.017883 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008854 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010818 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020312 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015729 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023733 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011409 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019255 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010394 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.014322 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.015650 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009433 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.010340 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012472 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.013618 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013742 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015055 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008364 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.009417 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008743 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009758 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010949 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008114 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013738 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011494 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007595 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008179 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.017863 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.013776 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020054 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009868 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015205 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008393 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009335 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012321 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009238 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011683 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009205 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011586 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016937 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008566 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008749 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012764 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007970 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.007096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7422 %
Double Excitation Contribution (+/-): 1.1301 % / 2.1277 %
||T1||/||T2|| : 5.4494
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 | | 0.597906 |
| 2 3 | 2 1 | 29 | | -0.328067 |
| 3 2 | 1 1 | 13 | | -0.597906 |
| 3 2 | 2 1 | 14 | | 0.328067 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007574 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007574 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007574 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007574 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.028135 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.029125 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.019626 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.020483 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011756 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019805 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.010685 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008486 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008095 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013439 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011048 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.022737 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.023926 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009018 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009660 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.028738 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.030896 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.014218 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.015749 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.016498 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.018365 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009092 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011107 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007786 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013085 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.018458 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012198 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014221 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017769 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020604 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009221 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010148 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013335 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015546 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007498 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.008585 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.013732 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.014895 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.009022 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.009825 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.011974 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.012977 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.013065 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.014312 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.008025 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.008985 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008295 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009265 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008982 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008667 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011202 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008029 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008641 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008172 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008172 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010260 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.021295 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016325 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024526 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011454 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.028135 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.029125 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019626 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.020483 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022737 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023926 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009018 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009660 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.028738 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030896 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.014218 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015749 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016498 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.018365 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009092 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011107 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021295 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016325 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024526 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011756 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019805 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010685 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.013732 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.014895 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009022 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.009825 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.011974 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.012977 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013065 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.014312 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008025 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.008985 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008295 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009265 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011454 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008095 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013439 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011048 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007786 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008486 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018458 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014221 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020604 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010148 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015546 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008585 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010260 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013085 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008982 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011202 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008641 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012198 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017769 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008667 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009221 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013335 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008029 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.007220
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= 0.472841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407884 11.099083
2 0.468624 12.751919
3 0.472825 12.866221
Converged root to diff. 0.000016 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -106.053949911694062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0991 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1268 %
Double Excitation Contribution (+/-): 0.6657 % / 2.2075 %
||T1||/||T2|| : 5.8142
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 | | 0.978798 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.038101 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.055096 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.038056 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.046770 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.197106
Printed all double excitations greater than 0.033901
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8532 %
Double Excitation Contribution (+/-): 1.0902 % / 2.0567 %
||T1||/||T2|| : 5.5478
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 | | 0.582971 |
| 2 3 | 2 1 | 29 | | -0.345818 |
| 3 2 | 1 1 | 13 | | 0.582971 |
| 3 2 | 2 1 | 14 | | -0.345818 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007353 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007444 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007444 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007353 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.027285 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028317 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.019030 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019907 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011409 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019255 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010394 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008179 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008114 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013738 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011494 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.022067 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.023280 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008721 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009409 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027906 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.030025 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013817 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.015334 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016060 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017883 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008854 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010818 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007595 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012321 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.017863 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011586 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013776 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016937 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020054 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008749 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009868 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012764 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015205 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007193 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008393 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.014322 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.015650 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.009433 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.010340 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012472 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.013618 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013742 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015055 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008364 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.009417 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008743 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009758 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009238 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008566 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011683 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007970 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009205 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007949 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007949 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009335 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020312 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015729 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023733 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010949 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.027285 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028317 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019030 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019907 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022067 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023280 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008721 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009409 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027906 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030025 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.013817 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015334 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016060 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.017883 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008854 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010818 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020312 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015729 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023733 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011409 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019255 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010394 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.014322 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.015650 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009433 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.010340 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012472 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.013618 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013742 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015055 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008364 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.009417 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008743 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009758 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010949 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008114 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013738 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011494 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007595 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008179 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.017863 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.013776 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020054 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009868 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015205 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008393 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009335 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012321 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009238 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011683 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009205 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011586 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016937 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008566 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008749 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012764 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007970 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196828
Printed all double excitations greater than 0.007096
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7422 %
Double Excitation Contribution (+/-): 1.1301 % / 2.1277 %
||T1||/||T2|| : 5.4494
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 | | 0.597906 |
| 2 3 | 2 1 | 29 | | -0.328067 |
| 3 2 | 1 1 | 13 | | -0.597906 |
| 3 2 | 2 1 | 14 | | 0.328067 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | 0.007574 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | -0.007574 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007574 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007574 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | 0.028135 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | -0.029125 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | -0.019626 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | 0.020483 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | 0.011756 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | 0.019805 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | 0.010685 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | -0.008486 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | -0.008095 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | 0.013439 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | -0.011048 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | 0.022737 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | -0.023926 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | -0.009018 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | 0.009660 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | 0.028738 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | -0.030896 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | -0.014218 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | 0.015749 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | 0.016498 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | -0.018365 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | 0.009092 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | -0.011107 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | 0.007786 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | -0.013085 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | 0.018458 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | -0.012198 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | 0.014221 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | 0.017769 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | -0.020604 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | -0.009221 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | 0.010148 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | -0.013335 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | 0.015546 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | -0.007498 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | 0.008585 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | -0.013732 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | 0.014895 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | 0.009022 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | -0.009825 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | -0.011974 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | 0.012977 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | -0.013065 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | 0.014312 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | 0.008025 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | -0.008985 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | -0.008295 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | 0.009265 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | -0.008982 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | -0.008667 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | 0.011202 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | 0.008029 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | -0.008641 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.008172 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | 0.008172 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | -0.010260 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | 0.021295 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | 0.016325 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | -0.024526 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | -0.011454 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.028135 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.029125 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.019626 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.020483 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022737 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023926 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.009018 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009660 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.028738 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.030896 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.014218 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015749 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016498 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.018365 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.009092 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.011107 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.021295 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.016325 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.024526 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011756 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019805 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010685 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.013732 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.014895 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009022 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.009825 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.011974 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.012977 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013065 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.014312 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008025 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.008985 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008295 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009265 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.011454 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008095 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013439 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011048 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007786 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008486 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.018458 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.014221 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020604 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.010148 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015546 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008585 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.010260 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.013085 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.008982 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011202 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.008641 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.012198 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.017769 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008667 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.009221 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.013335 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.008029 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.196715
Printed all double excitations greater than 0.007220
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= 0.468624
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407909 11.099769
2 0.468663 12.752967
Converged root to diff. -0.000039 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -106.058111951693959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1328 %
Double Excitation Contribution (+/-): 0.6643 % / 2.2028 %
||T1||/||T2|| : 5.8205
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 | | 0.978832 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.038034 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.055028 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.038040 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.046677 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.034327 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.197112
Printed all double excitations greater than 0.033865
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8623 %
Double Excitation Contribution (+/-): 1.0864 % / 2.0513 %
||T1||/||T2|| : 5.5561
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 | | 0.583017 |
| 2 3 | 2 1 | 29 | | -0.345819 |
| 3 2 | 1 1 | 13 | | 0.583017 |
| 3 2 | 2 1 | 14 | | -0.345819 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 11 1 1 1 | 47 1 | (-) 47 | -0.007352 |
| 1 2 3 1 | 26 1 1 1 | 62 1 | (-) 62 | 0.007443 |
| 3 1 1 2 | 1 4 1 1 | 1 34 | (-) 2113 | -0.007443 |
| 3 1 1 2 | 1 23 1 1 | 1 53 | (-) 3329 | -0.007352 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (+) 5157 | -0.027205 |
| 4 1 1 1 | 5 26 2 1 | 11 26 | (-) 5157 | 0.028237 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (+) 5158 | 0.018979 |
| 4 1 1 1 | 6 26 2 1 | 12 26 | (-) 5158 | -0.019856 |
| 4 1 1 1 | 3 27 1 1 | 3 27 | (-) 5191 | -0.011403 |
| 4 1 1 1 | 4 27 1 1 | 4 27 | (-) 5192 | -0.019248 |
| 4 1 1 1 | 5 27 1 1 | 5 27 | (-) 5193 | -0.010392 |
| 4 1 1 1 | 6 27 2 1 | 12 27 | (-) 5200 | 0.008159 |
| 4 1 1 1 | 1 1 1 2 | 1 29 | (-) 5273 | 0.008106 |
| 4 1 1 1 | 2 1 1 2 | 2 29 | (-) 5274 | -0.013728 |
| 4 1 1 1 | 6 1 1 2 | 6 29 | (-) 5278 | 0.011491 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (+) 5159 | -0.022011 |
| 3 1 2 1 | 1 26 1 1 | 13 26 | (-) 5159 | 0.023225 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (+) 5160 | 0.008709 |
| 3 1 2 1 | 2 26 1 1 | 14 26 | (-) 5160 | -0.009396 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (+) 5162 | -0.027854 |
| 3 1 2 1 | 4 26 1 1 | 16 26 | (-) 5162 | 0.029973 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (+) 5163 | 0.013793 |
| 3 1 2 1 | 5 26 1 1 | 17 26 | (-) 5163 | -0.015310 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (+) 5168 | -0.016050 |
| 3 1 2 1 | 10 26 1 1 | 22 26 | (-) 5168 | 0.017872 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (+) 5170 | -0.008850 |
| 3 1 2 1 | 12 26 1 1 | 24 26 | (-) 5170 | 0.010814 |
| 3 1 2 1 | 14 26 1 1 | 26 26 | (-) 5172 | -0.007594 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (+) 5201 | 0.012294 |
| 3 1 2 1 | 1 27 1 1 | 13 27 | (-) 5201 | -0.017829 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (+) 5202 | 0.011566 |
| 3 1 2 1 | 2 27 1 1 | 14 27 | (-) 5202 | -0.013755 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (+) 5203 | -0.016913 |
| 3 1 2 1 | 3 27 1 1 | 15 27 | (-) 5203 | 0.020030 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (+) 5206 | 0.008743 |
| 3 1 2 1 | 6 27 1 1 | 18 27 | (-) 5206 | -0.009862 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (+) 5207 | 0.012756 |
| 3 1 2 1 | 7 27 1 1 | 19 27 | (-) 5207 | -0.015197 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (+) 5208 | 0.007190 |
| 3 1 2 1 | 8 27 1 1 | 20 27 | (-) 5208 | -0.008391 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (+) 5243 | 0.014292 |
| 3 1 2 1 | 1 28 1 1 | 13 28 | (-) 5243 | -0.015617 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (+) 5244 | -0.009416 |
| 3 1 2 1 | 2 28 1 1 | 14 28 | (-) 5244 | 0.010321 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (+) 5245 | 0.012449 |
| 3 1 2 1 | 3 28 1 1 | 15 28 | (-) 5245 | -0.013592 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (+) 5248 | 0.013723 |
| 3 1 2 1 | 6 28 1 1 | 18 28 | (-) 5248 | -0.015035 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (+) 5249 | -0.008353 |
| 3 1 2 1 | 7 28 1 1 | 19 28 | (-) 5249 | 0.009405 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (+) 5254 | 0.008739 |
| 3 1 2 1 | 12 28 1 1 | 24 28 | (-) 5254 | -0.009753 |
| 3 1 2 1 | 3 1 1 2 | 15 29 | (-) 5287 | 0.009225 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (+) 5289 | 0.008556 |
| 3 1 2 1 | 5 1 1 2 | 17 29 | (-) 5289 | -0.011673 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (+) 5293 | -0.007965 |
| 3 1 2 1 | 9 1 1 2 | 21 29 | (-) 5293 | 0.009202 |
| 3 1 2 1 | 8 28 1 2 | 20 56 | (-) 6426 | -0.007945 |
| 2 1 3 1 | 5 25 1 1 | 32 25 | (-) 5136 | -0.007945 |
| 2 1 3 1 | 12 26 1 1 | 39 26 | (-) 5185 | 0.009316 |
| 2 1 3 1 | 13 26 1 1 | 40 26 | (-) 5186 | -0.020281 |
| 2 1 3 1 | 14 26 1 1 | 41 26 | (-) 5187 | -0.015709 |
| 2 1 3 1 | 15 26 1 1 | 42 26 | (-) 5188 | 0.023706 |
| 2 1 3 1 | 15 28 1 1 | 42 28 | (-) 5272 | 0.010935 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (+) 6447 | -0.027205 |
| 2 1 3 1 | 14 28 1 2 | 41 56 | (-) 6447 | 0.028237 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (+) 6448 | 0.018979 |
| 2 1 3 1 | 15 28 1 2 | 42 56 | (-) 6448 | -0.019856 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (+) 6449 | -0.022011 |
| 4 2 1 2 | 1 1 1 1 | 1 57 | (-) 6449 | 0.023225 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (+) 6450 | 0.008709 |
| 4 2 1 2 | 2 1 1 1 | 2 57 | (-) 6450 | -0.009396 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (+) 6452 | -0.027854 |
| 4 2 1 2 | 4 1 1 1 | 4 57 | (-) 6452 | 0.029973 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (+) 6453 | 0.013793 |
| 4 2 1 2 | 5 1 1 1 | 5 57 | (-) 6453 | -0.015310 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (+) 6458 | -0.016050 |
| 4 2 1 2 | 4 1 2 1 | 10 57 | (-) 6458 | 0.017872 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (+) 6460 | -0.008850 |
| 4 2 1 2 | 6 1 2 1 | 12 57 | (-) 6460 | 0.010814 |
| 4 2 1 2 | 1 2 1 1 | 1 58 | (-) 6491 | -0.020281 |
| 4 2 1 2 | 2 2 1 1 | 2 58 | (-) 6492 | -0.015709 |
| 4 2 1 2 | 3 2 1 1 | 3 58 | (-) 6493 | 0.023706 |
| 4 2 1 2 | 6 2 1 1 | 6 58 | (-) 6496 | -0.011403 |
| 4 2 1 2 | 1 2 2 1 | 7 58 | (-) 6497 | -0.019248 |
| 4 2 1 2 | 2 2 2 1 | 8 58 | (-) 6498 | -0.010392 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (+) 6533 | 0.014292 |
| 4 2 1 2 | 1 3 1 1 | 1 59 | (-) 6533 | -0.015617 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (+) 6534 | -0.009416 |
| 4 2 1 2 | 2 3 1 1 | 2 59 | (-) 6534 | 0.010321 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (+) 6535 | 0.012449 |
| 4 2 1 2 | 3 3 1 1 | 3 59 | (-) 6535 | -0.013592 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (+) 6538 | 0.013723 |
| 4 2 1 2 | 6 3 1 1 | 6 59 | (-) 6538 | -0.015035 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (+) 6539 | -0.008353 |
| 4 2 1 2 | 1 3 2 1 | 7 59 | (-) 6539 | 0.009405 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (+) 6544 | 0.008739 |
| 4 2 1 2 | 6 3 2 1 | 12 59 | (-) 6544 | -0.009753 |
| 4 2 1 2 | 3 4 1 1 | 3 60 | (-) 6577 | 0.010935 |
| 4 2 1 2 | 4 4 1 1 | 4 60 | (-) 6578 | 0.008106 |
| 4 2 1 2 | 5 4 1 1 | 5 60 | (-) 6579 | -0.013728 |
| 4 2 1 2 | 3 4 2 1 | 9 60 | (-) 6583 | 0.011491 |
| 3 2 2 2 | 2 1 1 1 | 14 57 | (-) 6462 | -0.007594 |
| 3 2 2 2 | 15 1 1 1 | 27 57 | (-) 6475 | 0.008159 |
| 2 2 3 2 | 1 1 1 1 | 28 57 | (-) 6476 | -0.017829 |
| 2 2 3 2 | 2 1 1 1 | 29 57 | (-) 6477 | -0.013755 |
| 2 2 3 2 | 3 1 1 1 | 30 57 | (-) 6478 | 0.020030 |
| 2 2 3 2 | 6 1 1 1 | 33 57 | (-) 6481 | -0.009862 |
| 2 2 3 2 | 7 1 1 1 | 34 57 | (-) 6482 | -0.015197 |
| 2 2 3 2 | 8 1 1 1 | 35 57 | (-) 6483 | -0.008391 |
| 2 2 3 2 | 15 1 1 1 | 42 57 | (-) 6490 | 0.009316 |
| 2 2 3 2 | 2 3 1 1 | 29 59 | (+) 6561 | -0.012294 |
| 2 2 3 2 | 3 3 1 1 | 30 59 | (-) 6562 | 0.009225 |
| 2 2 3 2 | 5 3 1 1 | 32 59 | (-) 6564 | -0.011673 |
| 2 2 3 2 | 9 3 1 1 | 36 59 | (-) 6568 | 0.009202 |
| 2 2 3 2 | 4 5 1 1 | 31 61 | (+) 6647 | -0.011566 |
| 2 2 3 2 | 6 7 1 1 | 33 63 | (+) 6733 | 0.016913 |
| 2 2 3 2 | 7 7 1 1 | 34 63 | (+) 6734 | -0.008556 |
| 2 2 3 2 | 12 13 1 1 | 39 69 | (+) 6991 | -0.008743 |
| 2 2 3 2 | 14 15 1 1 | 41 71 | (+) 7077 | -0.012756 |
| 2 2 3 2 | 15 15 1 1 | 42 71 | (+) 7078 | 0.007965 |
| 4 3 1 3 | 1 3 1 1 | 1 74 | (+) 7163 | -0.007190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.196837
Printed all double excitations greater than 0.007085
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.407909
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.407911 11.099818
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 -106.118864044001086
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.0998 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1929 %
Double Excitation Contribution (+/-): 0.6514 % / 2.1558 %
||T1||/||T2|| : 5.8842
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 | | 0.979131 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 14 1 1 | 1 14 | (-) 4643 | 0.037269 |
| 4 1 1 1 | 4 14 1 1 | 4 14 | (-) 4646 | 0.054365 |
| 4 1 1 1 | 4 14 2 1 | 10 14 | (-) 4652 | 0.037876 |
| 2 1 3 1 | 14 13 1 1 | 41 13 | (-) 4641 | 0.045626 |
| 2 1 3 1 | 15 13 1 1 | 42 13 | (-) 4642 | -0.033640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9837
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033509
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -106.2563760510
Total MP2 energy: -106.5201228901
Total CC2 energy: -106.5245749955
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1723175 | 4.68900 | 37819.318 | 92.13 |
| ^1A1 | 2 | 0.2465717 | 6.70956 | 54116.237 | 92.44 |
| ^1A1 | 3 | 0.2945172 | 8.01422 | 64639.045 | 92.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1655500 | 4.50484 | 36334.023 | 98.02 |
| ^3A1 | 2 | 0.2439977 | 6.63952 | 53551.313 | 97.39 |
| ^3A1 | 3 | 0.2921717 | 7.95040 | 64124.265 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2406004 | 6.54707 | 52805.691 | 92.15 |
| ^1B1 | 2 | 0.3238212 | 8.81162 | 71070.538 | 92.14 |
| ^1B1 | 3 | 0.3745668 | 10.19248 | 82207.907 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2397699 | 6.52447 | 52623.406 | 97.33 |
| ^3B1 | 2 | 0.3225691 | 8.77755 | 70795.740 | 97.31 |
| ^3B1 | 3 | 0.3710575 | 10.09699 | 81437.715 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2406004 | 6.54707 | 52805.691 | 92.15 |
| ^1B2 | 2 | 0.3238212 | 8.81162 | 71070.538 | 92.14 |
| ^1B2 | 3 | 0.3745668 | 10.19248 | 82207.907 | 92.74 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2397699 | 6.52447 | 52623.406 | 97.33 |
| ^3B2 | 2 | 0.3225691 | 8.77755 | 70795.740 | 97.31 |
| ^3B2 | 3 | 0.3710575 | 10.09699 | 81437.715 | 97.67 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3798677 | 10.33673 | 83371.328 | 92.55 |
| ^1A2 | 2 | 0.4409195 | 11.99803 | 96770.643 | 92.48 |
| ^1A2 | 3 | 0.4422629 | 12.03458 | 97065.477 | 92.58 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3805840 | 10.35622 | 83528.532 | 97.37 |
| ^3A2 | 2 | 0.4391805 | 11.95071 | 96388.974 | 97.09 |
| ^3A2 | 3 | 0.4421137 | 12.03052 | 97032.731 | 96.99 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3522575043
2 ^1A1 -106.2780032767
3 ^1A1 -106.2300578341
1 ^3A1 -106.3590250055
2 ^3A1 -106.2805772586
3 ^3A1 -106.2324033437
1 ^1B1 -106.2839745627
2 ^1B1 -106.2007537938
3 ^1B1 -106.1500082058
1 ^3B1 -106.2848051115
2 ^3B1 -106.2020058677
3 ^3B1 -106.1535174615
1 ^1B2 -106.2839745627
2 ^1B2 -106.2007537938
3 ^1B2 -106.1500082058
1 ^3B2 -106.2848051115
2 ^3B2 -106.2020058677
3 ^3B2 -106.1535174615
1 ^1A2 -106.1447072732
2 ^1A2 -106.0836555005
3 ^1A2 -106.0823121352
1 ^3A2 -106.1439909987
2 ^3A2 -106.0853945116
3 ^3A2 -106.0824613401
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5245749955
Total CCSD energy: -106.5187442538
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1993902 | 5.42568 | 43761.101 | 95.06 |
| ^1A1 | 2 | 0.2776090 | 7.55413 | 60928.132 | 95.39 |
| ^1A1 | 3 | 0.3289485 | 8.95114 | 72195.852 | 95.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1828670 | 4.97606 | 40134.657 | 98.70 |
| ^3A1 | 2 | 0.2715907 | 7.39036 | 59607.262 | 98.53 |
| ^3A1 | 3 | 0.3253993 | 8.85456 | 71416.885 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2699974 | 7.34700 | 59257.570 | 95.37 |
| ^1B1 | 2 | 0.3545375 | 9.64746 | 77811.991 | 95.39 |
| ^1B1 | 3 | 0.3990641 | 10.85909 | 87584.441 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2676943 | 7.28433 | 58752.116 | 98.52 |
| ^3B1 | 2 | 0.3522469 | 9.58513 | 77309.264 | 98.50 |
| ^3B1 | 3 | 0.3921835 | 10.67186 | 86074.325 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2699974 | 7.34700 | 59257.570 | 95.37 |
| ^1B2 | 2 | 0.3545375 | 9.64746 | 77811.991 | 95.39 |
| ^1B2 | 3 | 0.3990641 | 10.85909 | 87584.441 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2676943 | 7.28433 | 58752.116 | 98.52 |
| ^3B2 | 2 | 0.3522469 | 9.58513 | 77309.264 | 98.50 |
| ^3B2 | 3 | 0.3921835 | 10.67186 | 86074.325 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4077671 | 11.09591 | 89494.531 | 95.37 |
| ^1A2 | 2 | 0.4734343 | 12.88280 | 103906.807 | 95.57 |
| ^1A2 | 3 | 0.4750972 | 12.92805 | 104271.782 | 95.72 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4079802 | 11.10171 | 89541.312 | 98.46 |
| ^3A2 | 2 | 0.4700027 | 12.78943 | 103153.678 | 98.52 |
| ^3A2 | 3 | 0.4746944 | 12.91709 | 104183.369 | 98.46 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3193540039
2 ^1A1 -106.2411352557
3 ^1A1 -106.1897957432
1 ^3A1 -106.3358772994
2 ^3A1 -106.2471535837
3 ^3A1 -106.1933449808
1 ^1B1 -106.2487468965
2 ^1B1 -106.1642067311
3 ^1B1 -106.1196801751
1 ^3B1 -106.2510499132
2 ^3B1 -106.1664973261
3 ^3B1 -106.1265607668
1 ^1B2 -106.2487468965
2 ^1B2 -106.1642067311
3 ^1B2 -106.1196801751
1 ^3B2 -106.2510499132
2 ^3B2 -106.1664973261
3 ^3B2 -106.1265607668
1 ^1A2 -106.1109771619
2 ^1A2 -106.0453100005
3 ^1A2 -106.0436470529
1 ^3A2 -106.1107640121
2 ^3A2 -106.0487415081
3 ^3A2 -106.0440498912
Total SCF energy: -106.2563760510
Total RSTAR energy: -106.5187442538
Total CC3 energy: -106.5267748653
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.1974424 | 5.37268 | 43333.593 | 91.18 |
| ^1A1 | 2 | 0.2768285 | 7.53289 | 60756.832 | 92.01 |
| ^1A1 | 3 | 0.3283381 | 8.93453 | 72061.884 | 92.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1853494 | 5.04361 | 40679.483 | 97.95 |
| ^3A1 | 2 | 0.2723015 | 7.40970 | 59763.263 | 97.36 |
| ^3A1 | 3 | 0.3254163 | 8.85503 | 71420.623 | 97.14 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2698513 | 7.34303 | 59225.513 | 91.91 |
| ^1B1 | 2 | 0.3542010 | 9.63830 | 77738.135 | 91.82 |
| ^1B1 | 3 | 0.3978381 | 10.82573 | 87315.374 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2680157 | 7.29308 | 58822.654 | 97.35 |
| ^3B1 | 2 | 0.3522700 | 9.58575 | 77314.321 | 97.25 |
| ^3B1 | 3 | 0.3926239 | 10.68384 | 86170.994 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2698513 | 7.34303 | 59225.513 | 91.91 |
| ^1B2 | 2 | 0.3542010 | 9.63830 | 77738.135 | 91.82 |
| ^1B2 | 3 | 0.3978381 | 10.82573 | 87315.374 | 91.83 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2680157 | 7.29308 | 58822.654 | 97.35 |
| ^3B2 | 2 | 0.3522700 | 9.58575 | 77314.321 | 97.25 |
| ^3B2 | 3 | 0.3926239 | 10.68384 | 86170.994 | 97.46 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4075125 | 11.08898 | 89438.650 | 91.82 |
| ^1A2 | 2 | 0.4714936 | 12.82999 | 103480.887 | 91.81 |
| ^1A2 | 3 | 0.4732021 | 12.87648 | 103855.846 | 91.93 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4079108 | 11.09982 | 89526.076 | 97.19 |
| ^3A2 | 2 | 0.4686629 | 12.75297 | 102859.619 | 96.86 |
| ^3A2 | 3 | 0.4728250 | 12.86622 | 103773.081 | 96.74 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -106.3293324846
2 ^1A1 -106.2499463665
3 ^1A1 -106.1984367610
1 ^3A1 -106.3414255009
2 ^3A1 -106.2544733991
3 ^3A1 -106.2013585616
1 ^1B1 -106.2569235701
2 ^1B1 -106.1725738586
3 ^1B1 -106.1289367472
1 ^3B1 -106.2587591288
2 ^3B1 -106.1745048961
3 ^3B1 -106.1341509235
1 ^1B2 -106.2569235701
2 ^1B2 -106.1725738586
3 ^1B2 -106.1289367472
1 ^3B2 -106.2587591288
2 ^3B2 -106.1745048961
3 ^3B2 -106.1341509235
1 ^1A2 -106.1192623862
2 ^1A2 -106.0552812482
3 ^1A2 -106.0535728065
1 ^3A2 -106.1188640440
2 ^3A2 -106.0581119517
3 ^3A2 -106.0539499117
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 5966.240 732.143
Date and time (Linux) : Wed Oct 9 17:20:38 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 1 hour 39 minutes 28 seconds
Total wall time used in DALTON: 12 minutes 12 seconds
Date and time (Linux) : Wed Oct 9 17:20:38 2019
Host name : nazare066.cluster
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