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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 15:07:41 2019
Host name : nazare072.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/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=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/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
----------------------------
8 : 0.00000000 0.00000000 0.47151420 Isotope 1
6 : 0.00000000 0.00000000 -0.62848580 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
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
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
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 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
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.323120 0.000000 1.000000 0.000000
IC 2.323120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 217543.21 MHz ( 7.256460 cm-1)
@ Nuclear repulsion energy : 43.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O 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 0.00119882 0.00304711 0.01016406
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 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 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
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
-0.037186
Huckel EWMO eigenvalues for symmetry : 2
-0.865527 -0.157573
Huckel EWMO eigenvalues for symmetry : 3
-0.865527 -0.157573
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:07:41 2019
Host name : nazare072.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 14
@ 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 7 | 5 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 14 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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -108.352246419 6.62D+00 -1.08D+02 5 1 1 0
Virial theorem: -V/T = 1.922489
@ MULPOP C -0.11; O 0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -109.536355308 2.24D+00 -1.18D+00 5 1 1 0
Virial theorem: -V/T = 1.869050
@ MULPOP C -0.99; O 0.99;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -109.660374922 3.00D-01 -1.24D-01 5 1 1 0
Virial theorem: -V/T = 1.896322
@ MULPOP C -1.08; O 1.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -109.667200002 8.85D-02 -6.83D-03 5 1 1 0
Virial theorem: -V/T = 1.895875
@ MULPOP C -1.09; O 1.09;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -109.667803162 2.21D-02 -6.03D-04 5 1 1 0
Virial theorem: -V/T = 1.896036
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 6 -109.667842302 3.44D-03 -3.91D-05 5 1 1 0
Virial theorem: -V/T = 1.896015
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 7 -109.667843173 5.23D-04 -8.71D-07 5 1 1 0
Virial theorem: -V/T = 1.896030
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 8 -109.667843193 4.78D-05 -2.01D-08 5 1 1 0
Virial theorem: -V/T = 1.896026
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 9 -109.667843193 7.84D-06 -2.13D-10 5 1 1 0
Virial theorem: -V/T = 1.896026
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 10 -109.667843193 1.31D-06 -6.14D-12 5 1 1 0
Virial theorem: -V/T = 1.896026
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 11 -109.667843193 2.80D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -109.667843192917 2.80D-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 : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.72833011 -11.41920794 -1.60789032 -0.74485053 -0.45960993
0.25698775 0.36818332 0.69815782 0.82328828 1.03740646
1.27407816 1.57940633 1.94007211 2.26360509 2.81875911
2.92645010 3.18099108 3.28541098 3.54702117 3.69531481
4.70862165 6.32440958 6.63555663 6.99956153 7.52340356
2 B1 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522
1.56383394 2.73764459 2.94220403 3.41385185 3.66923290
4.62808125 5.85738579 5.86510091 7.01545214 9.02295953
10.30220852
3 B2 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522
1.56383394 2.73764459 2.94220403 3.41385185 3.66923290
4.62808125 5.85738579 5.86510091 7.01545214 9.02295953
10.30220852
4 A2 0.82328828 1.94007211 3.18099108 3.69531481 6.63555663
7.52340356
E(LUMO) : 0.25143580 au (symmetry 2)
- E(HOMO) : -0.45960993 au (symmetry 1)
------------------------------------------
gap : 0.71104572 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.395 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -109.667843192917
@ Nuclear repulsion: 43.636363636364
@ Electronic energy: -153.304206829281
@ Final gradient norm: 0.000000280015
Date and time (Linux) : Wed Oct 9 15:07:41 2019
Host name : nazare072.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 C :s -0.0042 -0.9684 0.0748 0.0586 -0.0262 -0.1018 0.0223
2 C :s 0.0084 0.0662 -0.7821 -0.4470 -0.6400 -0.2556 -0.1655
3 C :s 0.0078 -0.0013 0.1171 0.1385 0.0042 0.3892 -0.2347
4 C :s -0.0041 -0.0203 0.2617 0.2367 -0.2932 -3.7358 1.8968
5 C :pz -0.0045 -0.0988 -0.6595 -0.7855 0.7615 -0.2368 0.4234
6 C :pz 0.0278 0.1204 0.0851 0.2732 -0.2167 -0.0439 0.1913
7 C :pz 0.0020 0.0342 0.1955 0.2447 -0.0889 -1.4873 -1.8150
8 C :dxx -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792
9 C :dyy -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792
10 C :dzz -0.0007 -0.0131 -0.0463 -0.0440 0.0221 0.0469 -0.0801
11 C :dxx 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521
12 C :dyy 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521
13 C :dzz 0.0056 0.0098 -0.0464 -0.0027 0.0186 0.2001 -0.7272
14 C :fxxz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249
15 C :fyyz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249
16 C :fzzz -0.0024 -0.0080 0.0017 -0.0078 0.0093 -0.0113 -0.0538
17 O :s -0.9891 0.0499 0.0703 0.0564 -0.0162 0.0216 -0.0595
18 O :s 0.0211 0.0259 -0.8281 0.2811 0.2590 0.2840 -0.0467
19 O :s -0.0168 -0.0050 0.0723 0.0316 -0.0099 -0.2380 -0.0331
20 O :s -0.0279 -0.0654 0.6164 0.4660 -0.0255 3.4427 1.4714
21 O :pz 0.0391 0.0600 0.3859 1.1384 -0.0809 0.2150 -0.1267
22 O :pz -0.0384 -0.0243 -0.0725 -0.1462 0.0462 -0.0383 0.4526
23 O :pz -0.0084 -0.0102 -0.2495 -0.2654 0.1197 0.0836 0.6776
24 O :dxx 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018
25 O :dyy 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018
26 O :dzz -0.0045 -0.0091 -0.0161 -0.0211 0.0139 -0.0217 -0.0035
27 O :dxx -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216
28 O :dyy -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216
29 O :dzz 0.0002 -0.0045 -0.0146 -0.0065 0.0103 -0.2202 -0.1683
30 O :fxxz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139
31 O :fyyz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139
Orbital 8 9 10 11 12 13 14
1 C :s 0.1654 0.0000 0.2015 -0.3331 -0.2549 -0.0000 -0.1685
2 C :s 0.9438 0.0000 1.0463 -1.9405 -0.8257 -0.0000 -0.1344
3 C :s 0.8888 0.0000 -1.6354 0.6125 -2.8124 -0.0000 -6.5918
4 C :s -1.8258 -0.0000 3.0643 -2.1624 0.1968 0.0000 0.5802
5 C :pz 0.6100 -0.0000 0.1744 0.2836 -1.8379 0.0000 -0.2655
6 C :pz -2.6193 -0.0000 -0.1476 1.0664 3.6459 -0.0000 1.9597
7 C :pz -1.0011 -0.0000 1.8371 0.6869 -0.1518 0.0000 0.2574
8 C :dxx 0.0464 -0.0097 -0.1253 0.2238 -0.1508 0.0476 -0.2561
9 C :dyy 0.0464 0.0097 -0.1253 0.2238 -0.1508 -0.0476 -0.2561
10 C :dzz -0.1210 0.0000 0.0065 0.3281 -0.0614 0.0000 0.2308
11 C :dxx 0.4255 -0.5326 -0.8113 1.1057 -1.7996 0.4578 -1.6818
12 C :dyy 0.4255 0.5326 -0.8113 1.1057 -1.7996 -0.4578 -1.6818
13 C :dzz -0.0875 -0.0000 0.5296 2.1402 -0.0869 0.0000 -0.1505
14 C :fxxz 0.1331 -0.0573 0.0105 0.0049 -0.1792 0.1137 -0.0736
15 C :fyyz 0.1331 0.0573 0.0105 0.0049 -0.1792 -0.1137 -0.0736
16 C :fzzz 0.0611 -0.0000 0.1352 0.0820 -0.0850 0.0000 0.1840
17 O :s 0.1488 0.0000 -0.0269 -0.0716 -0.6088 0.0000 -0.2653
18 O :s 0.3968 -0.0000 0.3241 -0.2322 -2.3787 0.0000 -1.0684
19 O :s 0.3360 0.0000 0.3137 -0.4992 -1.5359 -0.0000 -1.5028
20 O :s -0.0655 -0.0000 -4.7364 -1.7216 12.9514 -0.0000 10.0859
21 O :pz -0.3561 0.0000 0.0505 -0.0718 0.0282 0.0000 -0.8155
22 O :pz -0.3921 -0.0000 -0.8129 -1.1400 -1.4680 -0.0000 -1.3903
23 O :pz 2.9502 0.0000 -1.4919 -0.3083 -3.5645 -0.0000 -4.4769
24 O :dxx 0.0035 -0.0164 0.0345 -0.0485 -0.0898 -0.0057 -0.1183
25 O :dyy 0.0035 0.0164 0.0345 -0.0485 -0.0898 0.0057 -0.1183
26 O :dzz 0.0208 0.0000 0.0606 0.0252 -0.0453 0.0000 -0.0144
27 O :dxx 0.1645 0.0648 0.2938 -0.3626 -1.1575 -0.7615 -1.3686
28 O :dyy 0.1645 -0.0648 0.2938 -0.3626 -1.1575 0.7615 -1.3686
29 O :dzz -0.2009 0.0000 0.7109 0.0065 -0.9376 0.0000 1.1480
30 O :fxxz 0.0473 -0.0102 0.0134 0.0645 0.0491 0.0547 -0.0432
31 O :fyyz 0.0473 0.0102 0.0134 0.0645 0.0491 -0.0547 -0.0432
32 O :fzzz 0.0849 0.0000 -0.0056 0.0015 0.0022 -0.0000 -0.2061
Orbital 15
1 C :s -0.3786
2 C :s -1.1504
3 C :s 2.4496
4 C :s -1.3142
5 C :pz 0.2975
6 C :pz 1.2867
7 C :pz -1.4343
8 C :dxx -0.0265
9 C :dyy -0.0265
10 C :dzz 0.2633
11 C :dxx -0.0634
12 C :dyy -0.0634
13 C :dzz -0.8928
14 C :fxxz -0.2242
15 C :fyyz -0.2242
16 C :fzzz -0.4387
17 O :s 0.1272
18 O :s 1.1660
19 O :s -1.4632
20 O :s 7.3074
21 O :pz -0.8502
22 O :pz 3.4843
23 O :pz -0.0673
24 O :dxx -0.1323
25 O :dyy -0.1323
26 O :dzz -0.1653
27 O :dxx -1.0869
28 O :dyy -1.0869
29 O :dzz -1.8152
30 O :fxxz -0.0908
31 O :fyyz -0.0908
32 O :fzzz -0.0809
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632
2 C :px -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243
3 C :px -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514
4 C :dxz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426
5 C :dxz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531
6 C :fxxx 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
7 C :fxyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
8 C :fxzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154
9 O :px 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774
10 O :px -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449
11 O :px -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235
12 O :dxz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872
13 O :dxz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982
14 O :fxxx 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
15 O :fxyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
16 O :fxzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148
Orbital 8 9 10 11
1 C :px -0.0000 0.4226 -1.2708 -0.7317
2 C :px 0.0000 -0.8725 -6.1477 0.4941
3 C :px 0.0000 -0.5161 0.5491 0.0990
4 C :dxz 0.0000 0.0218 -0.5498 0.1397
5 C :dxz 0.0000 -1.4320 -1.1509 -0.8057
6 C :fxxx -0.2048 0.0660 0.7962 -0.3747
7 C :fxyy 0.6143 0.0660 0.7962 -0.3747
8 C :fxzz -0.0000 -1.0696 0.4111 0.0114
9 O :px 0.0000 -0.9223 -0.5414 -4.0616
10 O :px -0.0000 3.1137 2.8403 6.4020
11 O :px -0.0000 1.0132 1.6407 1.5630
12 O :dxz 0.0000 -0.1165 -0.0381 -0.0741
13 O :dxz 0.0000 0.4263 -0.9686 -0.8939
14 O :fxxx 0.0015 -0.0622 -0.0756 -0.2953
15 O :fxyy -0.0044 -0.0622 -0.0756 -0.2953
16 O :fxzz -0.0000 -0.1559 0.0234 -0.5261
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632
2 C :py -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243
3 C :py -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514
4 C :dyz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426
5 C :dyz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531
6 C :fxxy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
7 C :fyyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
8 C :fyzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154
9 O :py 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774
10 O :py -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449
11 O :py -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235
12 O :dyz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872
13 O :dyz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982
14 O :fxxy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
15 O :fyyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
16 O :fyzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148
Orbital 8 9 10 11
1 C :py -0.0000 0.4226 -1.2708 -0.7317
2 C :py -0.0000 -0.8725 -6.1477 0.4941
3 C :py -0.0000 -0.5161 0.5491 0.0990
4 C :dyz -0.0000 0.0218 -0.5498 0.1397
5 C :dyz -0.0000 -1.4320 -1.1509 -0.8057
6 C :fxxy 0.6143 0.0660 0.7962 -0.3747
7 C :fyyy -0.2048 0.0660 0.7962 -0.3747
8 C :fyzz 0.0000 -1.0696 0.4111 0.0114
9 O :py -0.0000 -0.9223 -0.5414 -4.0616
10 O :py 0.0000 3.1137 2.8403 6.4020
11 O :py 0.0000 1.0132 1.6407 1.5630
12 O :dyz -0.0000 -0.1165 -0.0381 -0.0741
13 O :dyz -0.0000 0.4263 -0.9686 -0.8939
14 O :fxxy -0.0044 -0.0622 -0.0756 -0.2953
15 O :fyyy 0.0015 -0.0622 -0.0756 -0.2953
16 O :fyzz 0.0000 -0.1559 0.0234 -0.5261
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0194 -0.0952 -0.6638 -1.1859 -0.5365 -1.5878
2 C :dxy 1.0652 -0.9157 0.6373 -0.4147 -0.4044 -0.2366
3 C :fxyz 0.1145 -0.2274 0.9110 -1.4424 -0.3168 -1.1038
4 O :dxy 0.0328 0.0115 -0.0596 -0.0460 -0.9418 0.8080
5 O :dxy -0.1297 1.5230 -0.4888 1.7310 1.1996 1.1822
6 O :fxyz 0.0205 -0.1095 0.1559 -0.1588 -0.8291 -1.4355
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:07:41 2019
Host name : nazare072.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 -20.7283
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4192
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 : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -109.9645088198212193
Iter. 1: Coupled cluster CC2 energy : -109.9644987869530155
Iter. 2: Coupled cluster CC2 energy : -109.9655488469715863
Iter. 3: Coupled cluster CC2 energy : -109.9656377214081573
Iter. 4: Coupled cluster CC2 energy : -109.9656059553120144
Iter. 5: Coupled cluster CC2 energy : -109.9656062315724796
Iter. 6: Coupled cluster CC2 energy : -109.9656073501023599
Iter. 7: Coupled cluster CC2 energy : -109.9656073320159777
Iter. 8: Coupled cluster CC2 energy : -109.9656073134229501
Iter. 9: Coupled cluster CC2 energy : -109.9656073168551416
CC2 energy converged to within 0.10D-07 is -109.965607316855
Final 2-norm of the CC vector function: 2.53033079D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.6678431929
Total MP2 energy: -109.9645088198
Total CC2 energy: -109.9656073169
+--------------------------------------------+
! 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: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4527207888 12.3191593238
2 0.5565207168 15.1436990454
3 0.6346786936 17.2704857808
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.512886528056100
@@ 1 2 -109.409086600065507
@@ 1 3 -109.330928623278893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3223 %
Double Excitation Contribution : 2.6777 %
||T1||/||T2|| : 6.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.982595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.058521 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.070311 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.040153 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.042154 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.042154 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197304
Printed all double excitations greater than 0.032727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0490 %
Double Excitation Contribution : 1.9510 %
||T1||/||T2|| : 7.0891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.968341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.087855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9723
Printed all single excitations greater than 0.198039
Printed all double excitations greater than 0.027936
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1382 %
Double Excitation Contribution : 3.8618 %
||T1||/||T2|| : 4.9895
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 | 28 | | 0.958444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.067687 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.064797 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.053083 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.045360 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.048199 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.045360 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.048199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.196100
Printed all double excitations greater than 0.039303
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4258019833 11.5866613660
2 0.4846279418 13.1873971236
3 0.5983043441 16.2806893807
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.539805333516227
@@ 1 2 -109.480979375042025
@@ 1 3 -109.367302972793794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5867 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4008 %
Double Excitation Contribution (+/-): 0.1423 % / 0.4569 %
||T1||/||T2|| : 12.8797
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.927848 |
| 1 1 | 2 3 | 56 | | -0.339027 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.028332 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.019751 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.015642 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.018578 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.018578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1874 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5327 %
Double Excitation Contribution (+/-): 0.0972 % / 0.3700 %
||T1||/||T2|| : 14.5951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.343360 |
| 1 1 | 2 3 | 56 | | 0.926514 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.032161 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.018665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013671
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8371 %
Double Excitation Contribution (+/-): 0.3873 % / 0.7756 %
||T1||/||T2|| : 9.2192
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 | 28 | | 0.973863 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.030839 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.024469 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.022193 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.023430 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.022193 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.023430 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198834
Printed all double excitations greater than 0.021567
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4314742524 11.7410116575
2 0.6278276354 17.0840590046
3 0.6587601406 17.9257752884
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.534133064499883
@@ 2 2 -109.337779681452162
@@ 2 3 -109.306847176244091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9552 %
Double Excitation Contribution : 3.0448 %
||T1||/||T2|| : 5.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.980511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072656 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096529 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9501 %
Double Excitation Contribution : 4.0499 %
||T1||/||T2|| : 4.8674
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 | | 0.961497 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.056284 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.055587 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.054250 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.066461 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.058641 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.048312 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.052676 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8452 %
Double Excitation Contribution : 2.1548 %
||T1||/||T2|| : 6.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.971074 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.046215 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.034959 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.036223 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.037109 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.034648 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029358
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3890607336 10.5868811034
2 0.5966430537 16.2354833702
3 0.6205955095 16.8872628487
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.576546583240770
@@ 2 2 -109.368964263164386
@@ 2 3 -109.345011807329414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5046 %
Double Excitation Contribution (+/-): 0.0974 % / 0.3980 %
||T1||/||T2|| : 14.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016328 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030796 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.014594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.1290 % / 0.4440 %
||T1||/||T2|| : 13.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.206893 |
| 2 1 | 2 3 | 32 | | 0.928760 |
| 2 1 | 3 3 | 33 | | -0.276622 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.023742 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021817 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.017018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5904 %
Double Excitation Contribution (+/-): 0.4205 % / 0.9890 %
||T1||/||T2|| : 8.3633
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 | | 0.968963 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027976 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (+) 1749 | -0.024408 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026487 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.031570 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.030536 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024099 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023745
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4314742524 11.7410116575
2 0.6278276354 17.0840590046
3 0.6587601406 17.9257752884
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.534133064499883
@@ 3 2 -109.337779681452162
@@ 3 3 -109.306847176244062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9552 %
Double Excitation Contribution : 3.0448 %
||T1||/||T2|| : 5.6430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.980511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.072656 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.096529 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.042721 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196932
Printed all double excitations greater than 0.034899
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0841 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9501 %
Double Excitation Contribution : 4.0499 %
||T1||/||T2|| : 4.8674
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 | | 0.961497 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.056284 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.048312 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.052676 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.055587 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.054250 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.066461 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.058641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.195908
Printed all double excitations greater than 0.040249
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8452 %
Double Excitation Contribution : 2.1548 %
||T1||/||T2|| : 6.7386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.971074 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.034959 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.046215 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.036223 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.037109 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.034648 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.031318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.197834
Printed all double excitations greater than 0.029358
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3890607336 10.5868811034
2 0.5966430537 16.2354833702
3 0.6205955095 16.8872628487
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.576546583240770
@@ 3 2 -109.368964263164372
@@ 3 3 -109.345011807329414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5046 %
Double Excitation Contribution (+/-): 0.0974 % / 0.3980 %
||T1||/||T2|| : 14.1718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.016328 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.030796 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.014594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.199504
Printed all double excitations greater than 0.014078
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4270 %
Double Excitation Contribution (+/-): 0.1290 % / 0.4440 %
||T1||/||T2|| : 13.1730
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.206893 |
| 3 1 | 2 3 | 32 | | 0.928760 |
| 3 1 | 3 3 | 33 | | -0.276622 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.023742 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021817 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.017018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015139
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5904 %
Double Excitation Contribution (+/-): 0.4205 % / 0.9890 %
||T1||/||T2|| : 8.3633
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 | | 0.968963 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.027976 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024099 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.026321 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (+) 1764 | -0.024408 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.026487 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.031570 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.030536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198585
Printed all double excitations greater than 0.023745
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8953504138 24.3637241125
2 0.9633805219 26.2149175228
3 0.9657356046 26.2790025820
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.070256903054400
@@ 4 2 -109.002226794917249
@@ 4 3 -108.999871712257004
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1695 %
Double Excitation Contribution : 2.8305 %
||T1||/||T2|| : 5.8591
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.983167 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.073505 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.050563 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.042683 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | -0.037754 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.046752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197149
Printed all double excitations greater than 0.033648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1200 %
Double Excitation Contribution : 3.8800 %
||T1||/||T2|| : 4.9772
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 | 34 | | 0.681981 |
| 3 2 | 1 1 | 19 | | 0.681981 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.050579 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.050579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.196082
Printed all double excitations greater than 0.039396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3862 %
Double Excitation Contribution : 3.6138 %
||T1||/||T2|| : 5.1644
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 | 34 | | 0.681476 |
| 3 2 | 1 1 | 19 | | -0.681476 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 6 16 2 2 | 12 43 | 8112 | 0.038265 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.050488 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.050488 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | 9777 | -0.038265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.196353
Printed all double excitations greater than 0.038020
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 13
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8616540371 23.4467990590
2 0.9565027023 26.0277625310
3 0.9659480210 26.2847827270
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.103953279777173
@@ 4 2 -109.009104614525768
@@ 4 3 -108.999659295829630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5548 %
Double Excitation Contribution (+/-): 0.0943 % / 0.3509 %
||T1||/||T2|| : 14.9540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.976854 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.017190 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.199554
Printed all double excitations greater than 0.013345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7746 %
Double Excitation Contribution (+/-): 0.3778 % / 0.8477 %
||T1||/||T2|| : 8.9780
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 | 34 | | 0.672821 |
| 3 2 | 1 1 | 19 | | 0.672821 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.024555 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.024555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.198771
Printed all double excitations greater than 0.022140
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2848 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6292 %
Double Excitation Contribution (+/-): 0.4163 % / 0.9545 %
||T1||/||T2|| : 8.4822
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 | 34 | | 0.689194 |
| 3 2 | 1 1 | 19 | | -0.689194 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.025524 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.025524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.198624
Printed all double excitations greater than 0.023417
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -109.9656073168551416
Iter. 1: Coupled cluster CCSD energy : -109.9734322142799243
Iter. 2: Coupled cluster CCSD energy : -109.9769761883747776
Iter. 3: Coupled cluster CCSD energy : -109.9769108563668993
Iter. 4: Coupled cluster CCSD energy : -109.9768864063463809
Iter. 5: Coupled cluster CCSD energy : -109.9768898821449170
Iter. 6: Coupled cluster CCSD energy : -109.9768892347068885
Iter. 7: Coupled cluster CCSD energy : -109.9768892075207987
Iter. 8: Coupled cluster CCSD energy : -109.9768892354501304
Iter. 9: Coupled cluster CCSD energy : -109.9768892304549013
CCSD energy converged to within 0.10D-07 is -109.976889230455
Final 2-norm of the CC vector function: 3.37091400D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.6678431929
Total RSTAR energy: -109.9656073169
Total CCSD energy: -109.9768892305
+--------------------------------------------+
! 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: 13665
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 0.4513696099 12.2823918757
2 0.5517811553 15.0147290157
3 0.6400816979 17.4175090078
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.525519620554448
@@ 1 2 -109.425108075190380
@@ 1 3 -109.336807532536227
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3160 %
Double Excitation Contribution : 3.6840 %
||T1||/||T2|| : 5.1132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.977457 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.064062 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.089725 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.048206 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.044377 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.045078 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.045078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.196281
Printed all double excitations greater than 0.038387
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7882 %
Double Excitation Contribution : 3.2118 %
||T1||/||T2|| : 5.4895
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.964608 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.042922 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.119930 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.042377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196762
Printed all double excitations greater than 0.035843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4175 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9045 %
Double Excitation Contribution : 4.0955 %
||T1||/||T2|| : 4.8391
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 | 28 | | 0.959488 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.064151 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.068610 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.059741 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.044302 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.044302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195862
Printed all double excitations greater than 0.040475
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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 0.4255976090 11.5811000573
2 0.4841635566 13.1747605593
3 0.6012686225 16.3613515011
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.551291621455306
@@ 1 2 -109.492725673846792
@@ 1 3 -109.375620607922215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2228 %
Double Excitation Contribution (+/-): 0.1379 % / 0.6392 %
||T1||/||T2|| : 11.2992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931632 |
| 1 1 | 2 3 | 56 | | -0.325819 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.035017 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.021639 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019012 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.020772 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.020772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017631
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3525 %
Double Excitation Contribution (+/-): 0.0919 % / 0.5556 %
||T1||/||T2|| : 12.3869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.328360 |
| 1 1 | 2 3 | 56 | | 0.930760 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041681 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.023848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199351
Printed all double excitations greater than 0.016094
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8221 %
Double Excitation Contribution (+/-): 0.3566 % / 0.8213 %
||T1||/||T2|| : 9.1596
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 | 28 | | 0.972034 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.028389 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.026182 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.029399 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.022447 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.022447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.198819
Printed all double excitations greater than 0.021706
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.4277812451 11.6405198179
2 0.6328727157 17.2213426231
3 0.6571597082 17.8822253058
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.549107985366646
@@ 2 2 -109.344016514746983
@@ 2 3 -109.319729522303831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4958 %
Double Excitation Contribution : 4.5042 %
||T1||/||T2|| : 4.6045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.972892 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083741 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125899 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.049590 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.044895 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7520 %
Double Excitation Contribution : 4.2480 %
||T1||/||T2|| : 4.7477
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 | | 0.956493 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.068786 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050496 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.051261 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.060852 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.056600 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.041435 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.048379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9587 %
Double Excitation Contribution : 3.0413 %
||T1||/||T2|| : 5.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.965069 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.056593 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.039896 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.040546 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.047394 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.042631 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.041585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.3877525663 10.5512840601
2 0.5947191021 16.1831299830
3 0.6248445720 17.0028857208
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.589136664149891
@@ 2 2 -109.382170128401938
@@ 2 3 -109.352044658432291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2778 %
Double Excitation Contribution (+/-): 0.0919 % / 0.6303 %
||T1||/||T2|| : 11.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.965113 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022853 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.042603 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.017466 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.016996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1625 %
Double Excitation Contribution (+/-): 0.1261 % / 0.7114 %
||T1||/||T2|| : 10.8816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.200355 |
| 2 1 | 2 3 | 32 | | 0.928954 |
| 2 1 | 3 3 | 33 | | -0.276607 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.032307 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.031644 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.021217 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.020568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.3602 % / 1.0698 %
||T1||/||T2|| : 8.3022
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 | | 0.966631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.034677 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024439 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.029328 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.029964 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024421 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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 0.4277812451 11.6405198179
2 0.6328727157 17.2213426231
3 0.6571597082 17.8822253058
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.549107985366646
@@ 3 2 -109.344016514746983
@@ 3 3 -109.319729522303831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4958 %
Double Excitation Contribution : 4.5042 %
||T1||/||T2|| : 4.6045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.972892 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.083741 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125899 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.049590 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.044895 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.051341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.195444
Printed all double excitations greater than 0.042446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7520 %
Double Excitation Contribution : 4.2480 %
||T1||/||T2|| : 4.7477
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 | | 0.956493 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.068786 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.041435 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.048379 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050496 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.051261 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.060852 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.056600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.195706
Printed all double excitations greater than 0.041221
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9587 %
Double Excitation Contribution : 3.0413 %
||T1||/||T2|| : 5.6463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.965069 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.039896 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.056593 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.040546 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.047394 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.042631 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.041585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196935
Printed all double excitations greater than 0.034878
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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 0.3877525663 10.5512840601
2 0.5947191021 16.1831299830
3 0.6248445720 17.0028857208
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.589136664149876
@@ 3 2 -109.382170128401910
@@ 3 3 -109.352044658432277
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2778 %
Double Excitation Contribution (+/-): 0.0919 % / 0.6303 %
||T1||/||T2|| : 11.7246
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.965113 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.022853 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.042603 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.017466 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.018936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199276
Printed all double excitations greater than 0.016996
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1625 %
Double Excitation Contribution (+/-): 0.1261 % / 0.7114 %
||T1||/||T2|| : 10.8816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.200355 |
| 3 1 | 2 3 | 32 | | 0.928954 |
| 3 1 | 3 3 | 33 | | -0.276607 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.032307 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.031644 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.021217 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.020568 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199161
Printed all double excitations greater than 0.018302
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0029 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5699 %
Double Excitation Contribution (+/-): 0.3602 % / 1.0698 %
||T1||/||T2|| : 8.3022
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 | | 0.966631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.034677 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.024421 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.024439 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.029328 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.029964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.198565
Printed all double excitations greater than 0.023917
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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 0.8833725783 24.0377906298
2 0.9585873260 26.0844880266
3 0.9646178984 26.2485882492
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.093516652112470
@@ 4 2 -109.018301904455825
@@ 4 3 -109.012271332052791
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0069 %
Double Excitation Contribution : 7.9931 %
||T1||/||T2|| : 3.3928
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.956084 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.153939 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.070472 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.077441 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.070472 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.077441 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.065620 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | 7472 | 0.064130 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | 7475 | -0.058606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.191841
Printed all double excitations greater than 0.056544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3214 %
Double Excitation Contribution : 7.6786 %
||T1||/||T2|| : 3.4674
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 | 34 | | 0.663918 |
| 3 2 | 1 1 | 19 | | 0.663918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.135618 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.070344 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.067298 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.070344 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.067298 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.056517 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | 0.056517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.192168
Printed all double excitations greater than 0.055421
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9582 %
Double Excitation Contribution : 5.0418 %
||T1||/||T2|| : 4.3399
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 | 34 | | 0.675672 |
| 3 2 | 1 1 | 19 | | -0.675672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.058910 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.047204 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.058910 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.047204 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.057908 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.057908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9650
Printed all single excitations greater than 0.194893
Printed all double excitations greater than 0.044908
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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 0.8578924697 23.3444416026
2 0.9545729440 25.9752511364
3 0.9578002924 26.0630717539
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.118996760801551
@@ 4 2 -109.022316286425337
@@ 4 3 -109.019088938019451
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2474 %
Double Excitation Contribution (+/-): 0.1007 % / 0.6519 %
||T1||/||T2|| : 11.4834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.978591 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.026554 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.035800 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.017896 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.018984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017351
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4327 %
Double Excitation Contribution (+/-): 0.3333 % / 1.2340 %
||T1||/||T2|| : 7.9248
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 | 34 | | 0.673653 |
| 3 2 | 1 1 | 19 | | 0.673653 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.029142 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.029142 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.029183 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.029183 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9545
Printed all single excitations greater than 0.198426
Printed all double excitations greater than 0.025039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0631 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5020 %
Double Excitation Contribution (+/-): 0.3687 % / 3.1293 %
||T1||/||T2|| : 5.2524
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 | 34 | | 0.679059 |
| 3 2 | 1 1 | 19 | | -0.679059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.106493 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.049251 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.047553 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.049251 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.047553 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.196471
Printed all double excitations greater than 0.037406
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -109.9768892304549013
Iter. 1: Coupled cluster CC3 energy : -109.9839460354993150
Iter. 2: Coupled cluster CC3 energy : -109.9840995767962113
Iter. 3: Coupled cluster CC3 energy : -109.9842216399603387
Iter. 4: Coupled cluster CC3 energy : -109.9842345718843433
Iter. 5: Coupled cluster CC3 energy : -109.9842312690982737
Iter. 6: Coupled cluster CC3 energy : -109.9842314898097442
Iter. 7: Coupled cluster CC3 energy : -109.9842315825099490
Iter. 8: Coupled cluster CC3 energy : -109.9842315691981867
Iter. 9: Coupled cluster CC3 energy : -109.9842315706822262
CC3 energy converged to within 0.10D-07 is -109.984231570682
Final 2-norm of the CC vector function: 1.09074109D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.6678431929
Total RSTAR energy: -109.9768892305
Total CC3 energy: -109.9842315707
+--------------------------------------------+
! 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: 13665
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= 0.640082
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4508551539 12.2683928169
2 0.5506365344 14.9835822984
3 0.6382343987 17.3672414380
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.533376416743437
@@ 1 2 -109.433595036253635
@@ 1 3 -109.345997172021598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5686 %
Double Excitation Contribution : 4.4314 %
||T1||/||T2|| : 4.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073527 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097811 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050765 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048234 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050699 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3951 %
Double Excitation Contribution : 3.6049 %
||T1||/||T2|| : 5.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.963503 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044866 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126636 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6530 %
Double Excitation Contribution : 5.3470 %
||T1||/||T2|| : 4.2074
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 | 28 | | 0.952057 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.078675 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.077169 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.077277 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.047391 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.050208 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.047391 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.050208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194580
Printed all double excitations greater than 0.046247
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= 0.638234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450854 12.268375
2 0.550636 14.983569
3 0.638231 17.367151
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.346000493965576
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5686 %
Double Excitation Contribution : 4.4314 %
||T1||/||T2|| : 4.6439
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973680 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073527 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097811 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050765 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048234 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050699 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050699 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.195518
Printed all double excitations greater than 0.042102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3951 %
Double Excitation Contribution : 3.6049 %
||T1||/||T2|| : 5.1711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.963502 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044867 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126636 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196362
Printed all double excitations greater than 0.037973
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6530 %
Double Excitation Contribution : 5.3470 %
||T1||/||T2|| : 4.2074
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 | 28 | | 0.952058 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 2 2 | 28 28 | 406 | 0.078675 |
| 1 1 1 1 | 3 1 2 2 | 30 28 | 463 | -0.077169 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | 1568 | 0.077277 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.047391 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | 3514 | -0.050208 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.047391 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | 4879 | -0.050208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.194580
Printed all double excitations greater than 0.046247
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= 0.550636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450870 12.268793
2 0.550651 14.983976
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.433580563968363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5910 %
Double Excitation Contribution : 4.4090 %
||T1||/||T2|| : 4.6563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973796 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.073209 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097546 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050696 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048139 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050549 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050549 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195541
Printed all double excitations greater than 0.041995
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4058 %
Double Excitation Contribution : 3.5942 %
||T1||/||T2|| : 5.1790
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.963548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.044810 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126445 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | 1826 | 0.043226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.196373
Printed all double excitations greater than 0.037917
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450887 12.269266
Converged root to diff. -0.000017 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.533344329798553
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6145 %
Double Excitation Contribution : 4.3855 %
||T1||/||T2|| : 4.6693
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.973918 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.072877 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097274 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.050626 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.048034 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.050392 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.050392 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195565
Printed all double excitations greater than 0.041883
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
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= 0.601269
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4258135011 11.5869747799
2 0.4850168989 13.1979811856
3 0.6008930908 16.3511327631
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.558418069593529
@@ 1 2 -109.499214671732588
@@ 1 3 -109.383338479872094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1660 % / 0.7546 %
||T1||/||T2|| : 10.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931156 |
| 1 1 | 2 3 | 56 | | -0.324909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038611 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023912 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020021 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023216 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2446 %
Double Excitation Contribution (+/-): 0.1105 % / 0.6448 %
||T1||/||T2|| : 11.4623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.319044 |
| 1 1 | 2 3 | 56 | | 0.933403 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045823 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4582 %
Double Excitation Contribution (+/-): 0.4845 % / 1.0572 %
||T1||/||T2|| : 7.9913
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 | 28 | | 0.970224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.033059 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.033577 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.037254 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025246 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024834
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= 0.600893
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425813 11.586967
2 0.485017 13.197973
3 0.600892 16.351104
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.383339523336304
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0795 %
Double Excitation Contribution (+/-): 0.1660 % / 0.7546 %
||T1||/||T2|| : 10.3747
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931157 |
| 1 1 | 2 3 | 56 | | -0.324907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038611 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023912 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.020021 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023216 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199077
Printed all double excitations greater than 0.019189
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2446 %
Double Excitation Contribution (+/-): 0.1105 % / 0.6448 %
||T1||/||T2|| : 11.4624
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.319043 |
| 1 1 | 2 3 | 56 | | 0.933404 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045823 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199243
Printed all double excitations greater than 0.017382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4582 %
Double Excitation Contribution (+/-): 0.4845 % / 1.0572 %
||T1||/||T2|| : 7.9913
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 | 28 | | 0.970224 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 2 2 | 30 28 | (-) 463 | -0.033059 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (+) 1568 | 0.033577 |
| 1 1 1 1 | 2 1 3 2 | 56 28 | (-) 1568 | 0.037254 |
| 2 1 2 1 | 3 1 1 2 | 84 28 | (-) 3514 | -0.025246 |
| 3 1 3 1 | 3 1 1 2 | 99 28 | (-) 4879 | -0.025246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198452
Printed all double excitations greater than 0.024834
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= 0.485017
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425813 11.586956
2 0.484986 13.197148
Converged root to diff. 0.000030 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.499245274569489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0843 %
Double Excitation Contribution (+/-): 0.1651 % / 0.7506 %
||T1||/||T2|| : 10.4023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931198 |
| 1 1 | 2 3 | 56 | | -0.324874 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038462 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023834 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019993 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023140 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199082
Printed all double excitations greater than 0.019138
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2485 %
Double Excitation Contribution (+/-): 0.1099 % / 0.6416 %
||T1||/||T2|| : 11.4924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.319294 |
| 1 1 | 2 3 | 56 | | 0.933341 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045652 |
| 1 1 1 1 | 6 2 3 3 | 60 56 | (-) 1826 | 0.024609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.199247
Printed all double excitations greater than 0.017337
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425813
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425813 11.586965
Converged root to diff. -0.000000 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.558418422941699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0864 %
Double Excitation Contribution (+/-): 0.1646 % / 0.7490 %
||T1||/||T2|| : 10.4143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.931223 |
| 1 1 | 2 3 | 56 | | -0.324839 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038404 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.023800 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | (-) 1766 | -0.019981 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.023106 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.023106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019116
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.657160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4274235847 11.6307873832
2 0.6313797248 17.1807162732
3 0.6566520989 17.8684125541
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.556807985998887
@@ 2 2 -109.352851845906670
@@ 2 3 -109.327579471831214
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7641 %
Double Excitation Contribution : 5.2359 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4222 %
Double Excitation Contribution : 5.5778 %
||T1||/||T2|| : 4.1144
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 | | 0.950888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060802 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058010 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.075791 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065589 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050892 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4308 %
Double Excitation Contribution : 3.5692 %
||T1||/||T2|| : 5.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.963068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.062311 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.044314 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.046042 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.051703 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.046194 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.044314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037785
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= 0.656652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427424 11.630785
2 0.631379 17.180702
3 0.656652 17.868416
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 -109.327579338806146
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7641 %
Double Excitation Contribution : 5.2359 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969042 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4222 %
Double Excitation Contribution : 5.5778 %
||T1||/||T2|| : 4.1144
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 | | 0.950888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060802 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.058010 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.075791 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065589 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050892 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055068 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4308 %
Double Excitation Contribution : 3.5692 %
||T1||/||T2|| : 5.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.963068 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.062311 |
| 2 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.044314 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.046042 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.051703 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | -0.046194 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | 3500 | -0.044314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037785
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= 0.631379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427425 11.630833
2 0.631380 17.180733
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.352851223700426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7701 %
Double Excitation Contribution : 5.2299 %
||T1||/||T2|| : 4.2568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969075 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094185 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134903 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052365 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047371 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4342 %
Double Excitation Contribution : 5.5658 %
||T1||/||T2|| : 4.1191
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 | | 0.950953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087220 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.060711 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.057965 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | 1693 | 0.075640 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065512 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.050803 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.055021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047184
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427433 11.631054
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.556798206312365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8172 %
Double Excitation Contribution : 5.1828 %
||T1||/||T2|| : 4.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.969324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093448 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134310 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052209 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047232 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045531
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.624845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3884115356 10.5692155266
2 0.5945607178 16.1788201292
3 0.6235350663 16.9672522570
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.595820035089929
@@ 2 2 -109.389670852845370
@@ 2 3 -109.360696504401247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7272 %
||T1||/||T2|| : 10.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964501 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.1459 % / 0.8375 %
||T1||/||T2|| : 10.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.200507 |
| 2 1 | 2 3 | 32 | | 0.928247 |
| 2 1 | 3 3 | 33 | | -0.276621 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036724 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034282 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.022840 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1113 %
Double Excitation Contribution (+/-): 0.4835 % / 1.4052 %
||T1||/||T2|| : 7.2074
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 | | 0.964332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027717 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.036501 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.034707 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027486
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= 0.623535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388411 10.569189
2 0.594560 16.178809
3 0.623531 16.967146
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.360700391839629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7272 %
||T1||/||T2|| : 10.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0167 %
Double Excitation Contribution (+/-): 0.1459 % / 0.8375 %
||T1||/||T2|| : 10.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.200504 |
| 2 1 | 2 3 | 32 | | 0.928248 |
| 2 1 | 3 3 | 33 | | -0.276621 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036724 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034282 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.022840 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1113 %
Double Excitation Contribution (+/-): 0.4835 % / 1.4052 %
||T1||/||T2|| : 7.2074
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 | | 0.964332 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 |
| 2 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027717 |
| 2 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 |
| 1 1 2 1 | 10 22 1 1 | 55 22 | (-) 1693 | -0.036501 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.034707 |
| 1 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027486
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= 0.594560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388407 10.569083
2 0.594571 16.179096
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.389660705772087
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1650 %
Double Excitation Contribution (+/-): 0.1086 % / 0.7264 %
||T1||/||T2|| : 10.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025432 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045651 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018550 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019409 |
| 4 1 3 1 | 2 17 1 2 | 74 44 | (-) 3428 | 0.018299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0177 %
Double Excitation Contribution (+/-): 0.1457 % / 0.8366 %
||T1||/||T2|| : 10.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | -0.200475 |
| 2 1 | 2 3 | 32 | | 0.928261 |
| 2 1 | 3 3 | 33 | | -0.276617 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.036696 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.034265 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | 0.022828 |
| 1 1 2 1 | 23 18 1 2 | 68 45 | (-) 3500 | 0.022021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019822
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388379 10.568342
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.595852145347422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1719 %
Double Excitation Contribution (+/-): 0.1076 % / 0.7205 %
||T1||/||T2|| : 10.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.964568 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025253 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045446 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018487 |
| 2 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018200
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
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= 0.657160
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4274235847 11.6307873832
2 0.6313797248 17.1807162732
3 0.6566520989 17.8684125541
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.556807985998901
@@ 3 2 -109.352851845906685
@@ 3 3 -109.327579471831157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7641 %
Double Excitation Contribution : 5.2359 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4222 %
Double Excitation Contribution : 5.5778 %
||T1||/||T2|| : 4.1144
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 | | 0.950888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050892 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055068 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060802 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058010 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.075791 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4308 %
Double Excitation Contribution : 3.5692 %
||T1||/||T2|| : 5.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.963068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.044314 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.062311 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.046042 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.051703 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.046194 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.044314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037785
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= 0.656652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427424 11.630785
2 0.631379 17.180702
3 0.656652 17.868416
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 -109.327579338806089
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7641 %
Double Excitation Contribution : 5.2359 %
||T1||/||T2|| : 4.2543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969042 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094274 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134976 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052388 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047383 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194694
Printed all double excitations greater than 0.045764
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4222 %
Double Excitation Contribution : 5.5778 %
||T1||/||T2|| : 4.1144
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 | | 0.950888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087395 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050892 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055068 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060802 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.058010 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.075791 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065589 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194342
Printed all double excitations greater than 0.047235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8684 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4308 %
Double Excitation Contribution : 3.5692 %
||T1||/||T2|| : 5.1979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.963068 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 19 1 2 | 14 46 | 3524 | -0.044314 |
| 3 1 1 1 | 14 19 2 2 | 29 46 | 3539 | -0.062311 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.046042 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.051703 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.046194 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | 3500 | -0.044314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196398
Printed all double excitations greater than 0.037785
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= 0.631379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427425 11.630833
2 0.631380 17.180733
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.352851223700426
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7701 %
Double Excitation Contribution : 5.2299 %
||T1||/||T2|| : 4.2568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969075 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094185 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134903 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052365 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047371 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.194700
Printed all double excitations greater than 0.045738
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4342 %
Double Excitation Contribution : 5.5658 %
||T1||/||T2|| : 4.1191
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 | | 0.950953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | 1721 | 0.087220 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.050803 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | 1749 | -0.055021 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.060711 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | 1764 | -0.057965 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | 1693 | 0.075640 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065512 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.194355
Printed all double excitations greater than 0.047184
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427425
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427433 11.631054
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.556798206312379
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6311 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8172 %
Double Excitation Contribution : 5.1828 %
||T1||/||T2|| : 4.2772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.969324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093448 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.134310 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.052209 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.047232 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | 3390 | 0.052603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194748
Printed all double excitations greater than 0.045531
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
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= 0.624845
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3884115356 10.5692155266
2 0.5945607178 16.1788201292
3 0.6235350663 16.9672522570
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.595820035089943
@@ 3 2 -109.389670852845356
@@ 3 3 -109.360696504401247
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7272 %
||T1||/||T2|| : 10.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964501 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0166 %
Double Excitation Contribution (+/-): 0.1459 % / 0.8375 %
||T1||/||T2|| : 10.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.200507 |
| 3 1 | 2 3 | 32 | | 0.928247 |
| 3 1 | 3 3 | 33 | | -0.276621 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036724 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034282 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.022840 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9673 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1113 %
Double Excitation Contribution (+/-): 0.4835 % / 1.4052 %
||T1||/||T2|| : 7.2074
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 | | 0.964332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027819 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027717 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.036501 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.034707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027486
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= 0.623535
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388411 10.569189
2 0.594560 16.178809
3 0.623531 16.967146
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.360700391839629
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5692 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1640 %
Double Excitation Contribution (+/-): 0.1088 % / 0.7272 %
||T1||/||T2|| : 10.8911
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025456 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045675 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018559 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019410 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0167 %
Double Excitation Contribution (+/-): 0.1459 % / 0.8375 %
||T1||/||T2|| : 10.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.200504 |
| 3 1 | 2 3 | 32 | | 0.928248 |
| 3 1 | 3 3 | 33 | | -0.276621 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036724 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034282 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.022840 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199014
Printed all double excitations greater than 0.019833
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9671 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1113 %
Double Excitation Contribution (+/-): 0.4835 % / 1.4052 %
||T1||/||T2|| : 7.2074
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 | | 0.964332 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 23 1 1 | 5 23 | (-) 1721 | -0.043987 |
| 3 1 1 1 | 3 23 3 1 | 33 23 | (-) 1749 | 0.027819 |
| 3 1 1 1 | 5 17 1 2 | 5 44 | (+) 3359 | -0.028065 |
| 4 1 2 1 | 3 23 1 1 | 48 23 | (-) 1764 | 0.027717 |
| 1 1 3 1 | 4 22 1 1 | 55 22 | (-) 1693 | -0.036501 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.034707 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027486
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= 0.594560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388407 10.569083
2 0.594571 16.179096
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.389660705772073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1650 %
Double Excitation Contribution (+/-): 0.1086 % / 0.7264 %
||T1||/||T2|| : 10.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025432 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045651 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018550 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019409 |
| 1 1 3 1 | 8 17 1 2 | 59 44 | (-) 3413 | 0.018299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199163
Printed all double excitations greater than 0.018276
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1791 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0177 %
Double Excitation Contribution (+/-): 0.1457 % / 0.8366 %
||T1||/||T2|| : 10.0400
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | -0.200475 |
| 3 1 | 2 3 | 32 | | 0.928261 |
| 3 1 | 3 3 | 33 | | -0.276617 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.036696 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.034265 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | 0.022828 |
| 1 1 3 1 | 17 18 1 2 | 68 45 | (-) 3500 | 0.022021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199015
Printed all double excitations greater than 0.019822
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388379 10.568342
Converged root to diff. 0.000027 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.595852145347422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5683 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1719 %
Double Excitation Contribution (+/-): 0.1076 % / 0.7205 %
||T1||/||T2|| : 10.9436
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.964568 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025253 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.045446 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.018487 |
| 3 1 1 1 | 6 17 3 2 | 36 44 | (-) 3390 | -0.019395 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.199170
Printed all double excitations greater than 0.018200
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
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= 0.964618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8777845345 23.8857322224
2 0.9523900512 25.9158516015
3 0.9617703691 26.1711030366
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.106447036162223
@@ 4 2 -109.031841519463626
@@ 4 3 -109.022461201535862
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1517 %
Double Excitation Contribution : 13.8483 %
||T1||/||T2|| : 2.4942
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.922783 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.243924 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.098692 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105950 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.098692 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.185636
Printed all double excitations greater than 0.074427
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9159 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6568 %
Double Excitation Contribution : 14.3432 %
||T1||/||T2|| : 2.4438
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 | 34 | | 0.630007 |
| 3 2 | 1 1 | 19 | | 0.630007 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.239883 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.094901 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.092941 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.094901 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.092941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.185102
Printed all double excitations greater than 0.075745
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1711 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9573 %
Double Excitation Contribution : 7.0427 %
||T1||/||T2|| : 3.6331
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 | 34 | | 0.668831 |
| 3 2 | 1 1 | 19 | | -0.668831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.079826 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.058567 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.079826 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.058567 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.071833 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.071833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192829
Printed all double excitations greater than 0.053076
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= 0.961770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877791 23.885916
2 0.952394 25.915954
3 0.961768 26.171043
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.022463397111522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1534 %
Double Excitation Contribution : 13.8466 %
||T1||/||T2|| : 2.4944
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.922799 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.243902 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.098684 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105941 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.098684 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.185638
Printed all double excitations greater than 0.074422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6553 %
Double Excitation Contribution : 14.3447 %
||T1||/||T2|| : 2.4436
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 | 34 | | 0.630011 |
| 3 2 | 1 1 | 19 | | 0.630011 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.239902 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.094908 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.092949 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.094908 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.092949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.185100
Printed all double excitations greater than 0.075749
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1710 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9573 %
Double Excitation Contribution : 7.0427 %
||T1||/||T2|| : 3.6331
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 | 34 | | 0.668831 |
| 3 2 | 1 1 | 19 | | -0.668831 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.079826 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.058567 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.079826 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.058567 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.071833 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.071833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9616
Printed all single excitations greater than 0.192829
Printed all double excitations greater than 0.053076
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= 0.952394
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877815 23.886549
2 0.952419 25.916652
Converged root to diff. -0.000026 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.031812121724315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1863 %
Double Excitation Contribution : 13.8137 %
||T1||/||T2|| : 2.4978
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.922985 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.243412 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.098576 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105831 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.098576 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105831 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.185673
Printed all double excitations greater than 0.074334
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9167 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7024 %
Double Excitation Contribution : 14.2976 %
||T1||/||T2|| : 2.4483
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 | 34 | | 0.630251 |
| 3 2 | 1 1 | 19 | | 0.630251 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.239216 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.094791 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | 0.092820 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.094791 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | 0.092820 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9417
Printed all single excitations greater than 0.185151
Printed all double excitations greater than 0.075624
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877990 23.891328
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877990 23.891318
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.106241761779614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.3902 %
Double Excitation Contribution : 13.6098 %
||T1||/||T2|| : 2.5195
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.924158 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.240458 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.097853 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | 2373 | -0.105104 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.097853 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | 2527 | -0.105104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.185893
Printed all double excitations greater than 0.073783
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
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= 0.957800
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8579217089 23.3452372436
2 0.9441090671 25.6905145608
3 0.9523621099 25.9150912799
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.126309861759481
@@ 4 2 -109.040122503586531
@@ 4 3 -109.031869460766870
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1157 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7626 %
||T1||/||T2|| : 10.5870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.978244 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029631 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038186 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018945 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9290 %
Double Excitation Contribution (+/-): 0.5195 % / 11.5515 %
||T1||/||T2|| : 2.6989
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 | 34 | | 0.647758 |
| 3 2 | 1 1 | 19 | | -0.647758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.260097 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088639 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.089146 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088639 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.089146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.187541
Printed all double excitations greater than 0.069487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8158 %
Double Excitation Contribution (+/-): 0.4638 % / 1.7205 %
||T1||/||T2|| : 6.6920
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 | 34 | | 0.672335 |
| 3 2 | 1 1 | 19 | | 0.672335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.038761 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.038761 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.036335 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.036335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197804
Printed all double excitations greater than 0.029558
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= 0.952362
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857920 23.345185
2 0.944108 25.690498
3 0.952363 25.915123
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.031868307097852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1157 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7626 %
||T1||/||T2|| : 10.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.978244 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029632 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038186 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018945 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6905 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9290 %
Double Excitation Contribution (+/-): 0.5195 % / 11.5515 %
||T1||/||T2|| : 2.6989
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 | 34 | | 0.647758 |
| 3 2 | 1 1 | 19 | | -0.647758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.260097 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088639 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.089146 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088639 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.089146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.187541
Printed all double excitations greater than 0.069487
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8166 %
Double Excitation Contribution (+/-): 0.4635 % / 1.7198 %
||T1||/||T2|| : 6.6933
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 | 34 | | 0.672337 |
| 3 2 | 1 1 | 19 | | 0.672337 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.038758 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.038758 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | -0.036322 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | -0.036322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197805
Printed all double excitations greater than 0.029552
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= 0.944108
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857916 23.345094
2 0.944210 25.693252
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= 0.944210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857916 23.345095
2 0.944210 25.693253
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.040021878464046
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1157 %
Double Excitation Contribution (+/-): 0.1217 % / 0.7626 %
||T1||/||T2|| : 10.5871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.978244 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029632 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038186 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018945 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199114
Printed all double excitations greater than 0.018807
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0208 %
Double Excitation Contribution (+/-): 0.5189 % / 11.4603 %
||T1||/||T2|| : 2.7107
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 | 34 | | 0.648097 |
| 3 2 | 1 1 | 19 | | -0.648097 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.258798 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.088386 |
| 3 2 1 1 | 3 1 3 3 | 33 31 | (-) 2373 | 0.088854 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.088386 |
| 3 2 1 1 | 1 3 3 3 | 31 33 | (-) 2527 | 0.088854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.187639
Printed all double excitations greater than 0.069222
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857935 23.345599
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.126296570533867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1194 %
Double Excitation Contribution (+/-): 0.1211 % / 0.7595 %
||T1||/||T2|| : 10.6093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.978249 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.029542 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038114 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | 0.018919 |
| 2 1 3 1 | 14 2 1 2 | 47 29 | (-) 7475 | 0.020000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.199117
Printed all double excitations greater than 0.018768
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -109.6678431929
Total MP2 energy: -109.9645088198
Total CC2 energy: -109.9656073169
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4527208 | 12.31916 | 99360.727 | 97.32 |
| ^1A1 | 2 | 0.5565207 | 15.14370 | 122142.178 | 98.05 |
| ^1A1 | 3 | 0.6346787 | 17.27049 | 139295.871 | 96.14 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4258020 | 11.58666 | 93452.732 | 99.40 |
| ^3A1 | 2 | 0.4846279 | 13.18740 | 106363.538 | 99.53 |
| ^3A1 | 3 | 0.5983043 | 16.28069 | 131312.624 | 98.84 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4314743 | 11.74101 | 94697.652 | 96.96 |
| ^1B1 | 2 | 0.6278276 | 17.08406 | 137792.238 | 95.95 |
| ^1B1 | 3 | 0.6587601 | 17.92578 | 144581.138 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3890607 | 10.58688 | 85388.960 | 99.50 |
| ^3B1 | 2 | 0.5966431 | 16.23548 | 130948.013 | 99.43 |
| ^3B1 | 3 | 0.6205955 | 16.88726 | 136204.969 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4314743 | 11.74101 | 94697.652 | 96.96 |
| ^1B2 | 2 | 0.6278276 | 17.08406 | 137792.238 | 95.95 |
| ^1B2 | 3 | 0.6587601 | 17.92578 | 144581.138 | 97.85 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3890607 | 10.58688 | 85388.960 | 99.50 |
| ^3B2 | 2 | 0.5966431 | 16.23548 | 130948.013 | 99.43 |
| ^3B2 | 3 | 0.6205955 | 16.88726 | 136204.969 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8953504 | 24.36372 | 196506.700 | 97.17 |
| ^1A2 | 2 | 0.9633805 | 26.21492 | 211437.583 | 96.12 |
| ^1A2 | 3 | 0.9657356 | 26.27900 | 211954.464 | 96.39 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8616540 | 23.44680 | 189111.200 | 99.55 |
| ^3A2 | 2 | 0.9565027 | 26.02776 | 209928.076 | 98.77 |
| ^3A2 | 3 | 0.9659480 | 26.28478 | 212001.084 | 98.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.5128865281
2 ^1A1 -109.4090866001
3 ^1A1 -109.3309286233
1 ^3A1 -109.5398053335
2 ^3A1 -109.4809793750
3 ^3A1 -109.3673029728
1 ^1B1 -109.5341330645
2 ^1B1 -109.3377796815
3 ^1B1 -109.3068471762
1 ^3B1 -109.5765465832
2 ^3B1 -109.3689642632
3 ^3B1 -109.3450118073
1 ^1B2 -109.5341330645
2 ^1B2 -109.3377796815
3 ^1B2 -109.3068471762
1 ^3B2 -109.5765465832
2 ^3B2 -109.3689642632
3 ^3B2 -109.3450118073
1 ^1A2 -109.0702569031
2 ^1A2 -109.0022267949
3 ^1A2 -108.9998717123
1 ^3A2 -109.1039532798
2 ^3A2 -109.0091046145
3 ^3A2 -108.9996592958
Total SCF energy: -109.6678431929
Total RSTAR energy: -109.9656073169
Total CCSD energy: -109.9768892305
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4513696 | 12.28239 | 99064.178 | 96.32 |
| ^1A1 | 2 | 0.5517812 | 15.01473 | 121101.965 | 96.79 |
| ^1A1 | 3 | 0.6400817 | 17.41751 | 140481.693 | 95.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4255976 | 11.58110 | 93407.877 | 99.22 |
| ^3A1 | 2 | 0.4841636 | 13.17476 | 106261.617 | 99.35 |
| ^3A1 | 3 | 0.6012686 | 16.36135 | 131963.208 | 98.82 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4277812 | 11.64052 | 93887.130 | 95.50 |
| ^1B1 | 2 | 0.6328727 | 17.22134 | 138899.505 | 95.75 |
| ^1B1 | 3 | 0.6571597 | 17.88223 | 144229.883 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3877526 | 10.55128 | 85101.851 | 99.28 |
| ^3B1 | 2 | 0.5947191 | 16.18313 | 130525.754 | 99.16 |
| ^3B1 | 3 | 0.6248446 | 17.00289 | 137137.531 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4277812 | 11.64052 | 93887.130 | 95.50 |
| ^1B2 | 2 | 0.6328727 | 17.22134 | 138899.505 | 95.75 |
| ^1B2 | 3 | 0.6571597 | 17.88223 | 144229.883 | 96.96 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3877526 | 10.55128 | 85101.851 | 99.28 |
| ^3B2 | 2 | 0.5947191 | 16.18313 | 130525.754 | 99.16 |
| ^3B2 | 3 | 0.6248446 | 17.00289 | 137137.531 | 98.57 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8833726 | 24.03779 | 193877.869 | 92.01 |
| ^1A2 | 2 | 0.9585873 | 26.08449 | 210385.598 | 92.32 |
| ^1A2 | 3 | 0.9646179 | 26.24859 | 211709.156 | 94.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8578925 | 23.34444 | 188285.632 | 99.25 |
| ^3A2 | 2 | 0.9545729 | 25.97525 | 209504.543 | 98.43 |
| ^3A2 | 3 | 0.9578003 | 26.06307 | 210212.864 | 96.50 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.5255196206
2 ^1A1 -109.4251080752
3 ^1A1 -109.3368075325
1 ^3A1 -109.5512916215
2 ^3A1 -109.4927256738
3 ^3A1 -109.3756206079
1 ^1B1 -109.5491079854
2 ^1B1 -109.3440165147
3 ^1B1 -109.3197295223
1 ^3B1 -109.5891366641
2 ^3B1 -109.3821701284
3 ^3B1 -109.3520446584
1 ^1B2 -109.5491079854
2 ^1B2 -109.3440165147
3 ^1B2 -109.3197295223
1 ^3B2 -109.5891366641
2 ^3B2 -109.3821701284
3 ^3B2 -109.3520446584
1 ^1A2 -109.0935166521
2 ^1A2 -109.0183019045
3 ^1A2 -109.0122713321
1 ^3A2 -109.1189967608
2 ^3A2 -109.0223162864
3 ^3A2 -109.0190889380
Total SCF energy: -109.6678431929
Total RSTAR energy: -109.9768892305
Total CC3 energy: -109.9842315707
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4508872 | 12.26927 | 98958.310 | 95.61 |
| ^1A1 | 2 | 0.5506510 | 14.98398 | 120853.926 | 96.41 |
| ^1A1 | 3 | 0.6382311 | 17.36715 | 140075.529 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4258131 | 11.58697 | 93455.183 | 99.09 |
| ^3A1 | 2 | 0.4849863 | 13.19715 | 106442.188 | 99.25 |
| ^3A1 | 3 | 0.6008920 | 16.35110 | 131880.559 | 98.46 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4274334 | 11.63105 | 93810.779 | 94.82 |
| ^1B1 | 2 | 0.6313803 | 17.18073 | 138571.968 | 94.43 |
| ^1B1 | 3 | 0.6566522 | 17.86842 | 144118.505 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3883794 | 10.56834 | 85239.430 | 99.17 |
| ^3B1 | 2 | 0.5945709 | 16.17910 | 130493.220 | 99.02 |
| ^3B1 | 3 | 0.6235312 | 16.96715 | 136849.274 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4274334 | 11.63105 | 93810.779 | 94.82 |
| ^1B2 | 2 | 0.6313803 | 17.18073 | 138571.968 | 94.43 |
| ^1B2 | 3 | 0.6566522 | 17.86842 | 144118.505 | 96.43 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3883794 | 10.56834 | 85239.430 | 99.17 |
| ^3B2 | 2 | 0.5945709 | 16.17910 | 130493.220 | 99.02 |
| ^3B2 | 3 | 0.6235312 | 16.96715 | 136849.274 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8779898 | 23.89132 | 192696.488 | 86.39 |
| ^1A2 | 2 | 0.9524194 | 25.91665 | 209031.906 | 85.70 |
| ^1A2 | 3 | 0.9617682 | 26.17104 | 211083.713 | 92.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8579350 | 23.34560 | 188294.966 | 99.12 |
| ^3A2 | 2 | 0.9442097 | 25.69325 | 207230.072 | 88.02 |
| ^3A2 | 3 | 0.9523633 | 25.91512 | 209019.574 | 97.82 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.5333443298
2 ^1A1 -109.4335805640
3 ^1A1 -109.3460004940
1 ^3A1 -109.5584184229
2 ^3A1 -109.4992452746
3 ^3A1 -109.3833395233
1 ^1B1 -109.5567982063
2 ^1B1 -109.3528512237
3 ^1B1 -109.3275793388
1 ^3B1 -109.5958521453
2 ^3B1 -109.3896607058
3 ^3B1 -109.3607003918
1 ^1B2 -109.5567982063
2 ^1B2 -109.3528512237
3 ^1B2 -109.3275793388
1 ^3B2 -109.5958521453
2 ^3B2 -109.3896607058
3 ^3B2 -109.3607003918
1 ^1A2 -109.1062417618
2 ^1A2 -109.0318121217
3 ^1A2 -109.0224633971
1 ^3A2 -109.1262965705
2 ^3A2 -109.0400218785
3 ^3A2 -109.0318683071
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 8437.465 880.652
Date and time (Linux) : Wed Oct 9 15:22:22 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 2 hours 20 minutes 39 seconds
Total wall time used in DALTON: 14 minutes 41 seconds
Date and time (Linux) : Wed Oct 9 15:22:22 2019
Host name : nazare072.cluster
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