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BSE-PES/Data/diatomics/CO/TZ-FC/co_co-22.out
Pierre-Francois Loos 1f055f22a6 data
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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 15:18:49 2019
Host name : nazare087.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 2.200
*******************************************************************
*********** 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 0.94302840 Isotope 1
6 : 0.00000000 0.00000000 -1.25697160 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 -1.2569715964
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.9430284036
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.292480 0.000000 1.000000 0.000000
IC 9.292480 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 54385.80 MHz ( 1.814115 cm-1)
@ Nuclear repulsion energy : 21.818181818182 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 0.00239765 0.00609422 0.02032812
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 0.69 seconds
Total CPU time used in HERMIT: 0.73 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.685368 -11.347762 -1.563026 -0.798391 -0.462576
-0.147776
Huckel EWMO eigenvalues for symmetry : 2
-0.710251 -0.312849
Huckel EWMO eigenvalues for symmetry : 3
-0.710251 -0.312849
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:18:49 2019
Host name : nazare087.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 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -112.506817840 2.24D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.005566
@ MULPOP C 0.44; O -0.44;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.760515382 4.78D-01 -2.54D-01 5 1 1 0
Virial theorem: -V/T = 2.001463
@ MULPOP C 0.07; O -0.07;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -112.772012779 1.66D-01 -1.15D-02 5 1 1 0
Virial theorem: -V/T = 2.001992
@ MULPOP C 0.14; O -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -112.773225924 1.04D-01 -1.21D-03 5 1 1 0
Virial theorem: -V/T = 2.004033
@ MULPOP C 0.08; O -0.08;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.773742799 1.23D-02 -5.17D-04 5 1 1 0
Virial theorem: -V/T = 2.003027
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 6 -112.773761124 4.18D-03 -1.83D-05 5 1 1 0
Virial theorem: -V/T = 2.003060
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 7 -112.773762442 6.35D-04 -1.32D-06 5 1 1 0
Virial theorem: -V/T = 2.003077
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 8 -112.773762494 1.21D-04 -5.21D-08 5 1 1 0
Virial theorem: -V/T = 2.003078
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 9 -112.773762496 1.05D-05 -1.57D-09 5 1 1 0
Virial theorem: -V/T = 2.003078
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 10 -112.773762496 1.36D-06 -1.48D-11 5 1 1 0
Virial theorem: -V/T = 2.003078
@ MULPOP C 0.10; O -0.10;
-----------------------------------------------------------------------------
@ 11 -112.773762496 3.31D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.773762495658 3.31D-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 -20.66648183 -11.37567165 -1.49689675 -0.80074973 -0.55758914
0.26147665 0.31708581 0.64757258 0.78282362 0.81651480
1.03655965 1.22854791 1.43992447 1.76786680 2.33230416
2.64208833 2.78146077 3.10250253 3.24512434 3.39179237
4.08732839 4.69657861 5.25809026 5.88137329 6.74143808
2 B1 -0.62387634 0.12456315 0.42304893 0.78784774 1.04248583
1.85853893 2.20175802 2.91044212 3.22881327 3.34135028
3.81722410 4.16547787 5.51795309 6.68256912 7.01028973
7.57053001
3 B2 -0.62387634 0.12456315 0.42304893 0.78784774 1.04248583
1.85853893 2.20175802 2.91044212 3.22881327 3.34135028
3.81722410 4.16547787 5.51795309 6.68256912 7.01028973
7.57053001
4 A2 0.81651480 1.76786680 3.10250253 3.24512434 5.88137329
6.74143808
E(LUMO) : 0.12456315 au (symmetry 2)
- E(HOMO) : -0.55758914 au (symmetry 1)
------------------------------------------
gap : 0.68215229 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.396 0.088
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.773762495658
@ Nuclear repulsion: 21.818181818182
@ Electronic energy: -134.591944313839
@ Final gradient norm: 0.000000331008
Date and time (Linux) : Wed Oct 9 15:18:49 2019
Host name : nazare087.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 0.0011 0.9977 -0.0280 -0.0110 0.0125 0.0885 -0.0033
2 C :s 0.0040 -0.0070 0.3665 0.5653 0.6367 0.1912 0.3693
3 C :s -0.0003 0.0044 -0.0007 0.0161 -0.0073 -0.4046 0.8050
4 C :s 0.0004 -0.0023 -0.0996 -0.1528 0.2066 3.6071 -2.5896
5 C :pz 0.0007 0.0087 0.3275 0.1785 -0.7152 0.1111 -0.1574
6 C :pz 0.0026 -0.0054 -0.0611 -0.0199 0.0760 0.3757 -0.3100
7 C :pz 0.0009 -0.0027 -0.1000 -0.0884 0.1394 1.7305 1.3609
8 C :dxx -0.0002 0.0004 -0.0060 -0.0012 0.0053 -0.0437 0.1066
9 C :dyy -0.0002 0.0004 -0.0060 -0.0012 0.0053 -0.0437 0.1066
10 C :dzz 0.0003 0.0017 0.0166 0.0109 -0.0127 -0.0467 0.0694
11 C :dxx -0.0001 0.0016 -0.0095 0.0041 0.0026 -0.3518 0.5935
12 C :dyy -0.0001 0.0016 -0.0095 0.0041 0.0026 -0.3518 0.5935
13 C :dzz 0.0007 0.0020 0.0131 0.0149 -0.0119 -0.1240 0.6917
14 C :fxxz -0.0001 0.0001 -0.0011 -0.0019 -0.0007 -0.0078 0.0244
15 C :fyyz -0.0001 0.0001 -0.0011 -0.0019 -0.0007 -0.0078 0.0244
16 C :fzzz -0.0000 0.0004 0.0044 0.0014 -0.0026 0.0164 0.0250
17 O :s 0.9949 -0.0005 -0.0147 -0.0059 0.0019 0.0013 0.0088
18 O :s -0.0171 0.0002 0.8017 -0.4776 -0.0394 -0.2764 -0.0652
19 O :s 0.0063 -0.0001 -0.0035 -0.0080 0.0024 0.1891 0.0675
20 O :s -0.0039 0.0001 -0.1025 -0.1154 0.0001 -3.1840 -1.3060
21 O :pz -0.0048 -0.0026 -0.2340 -0.7250 0.4183 -0.0262 0.1246
22 O :pz 0.0054 0.0041 0.0434 0.0585 -0.0375 0.1423 -0.0652
23 O :pz 0.0030 0.0010 0.0654 0.0717 -0.0072 0.7476 0.4126
24 O :dxx 0.0012 -0.0000 -0.0013 -0.0035 0.0017 0.0179 0.0057
25 O :dyy 0.0012 -0.0000 -0.0013 -0.0035 0.0017 0.0179 0.0057
26 O :dzz 0.0014 0.0001 0.0066 0.0057 -0.0040 0.0176 0.0050
27 O :dxx 0.0027 -0.0001 -0.0039 -0.0091 0.0061 0.1751 0.0487
28 O :dyy 0.0027 -0.0001 -0.0039 -0.0091 0.0061 0.1751 0.0487
29 O :dzz 0.0020 -0.0010 0.0070 0.0063 -0.0049 0.0771 0.0837
Orbital 8 9 10 11 12 13 14
1 C :s -0.2292 -0.0638 -0.0000 -0.1673 -0.5001 -0.0313 0.0000
2 C :s -0.9327 0.0630 -0.0000 -0.6118 -2.8599 -0.3264 0.0000
3 C :s -0.4988 0.2187 0.0000 -0.3985 1.6337 -0.2091 -0.0000
4 C :s 1.0972 -1.3474 -0.0000 -2.7070 -2.3356 -0.0937 0.0000
5 C :pz 0.0144 0.5338 -0.0000 -0.0009 0.0760 -1.5946 -0.0000
6 C :pz -1.3456 0.3893 0.0000 -0.9762 0.7621 0.5061 0.0000
7 C :pz 0.2465 -1.2677 0.0000 -2.0627 0.2306 -0.4040 0.0000
8 C :dxx -0.0421 0.0382 -0.0150 -0.0360 0.2055 -0.0501 0.0114
9 C :dyy -0.0421 0.0382 0.0150 -0.0360 0.2055 -0.0501 -0.0114
10 C :dzz -0.0728 -0.0093 0.0000 -0.0668 0.2468 0.0327 0.0000
11 C :dxx -0.3010 0.3970 0.4936 -0.1995 1.3717 0.2014 -0.1951
12 C :dyy -0.3010 0.3970 -0.4936 -0.1995 1.3717 0.2014 0.1951
13 C :dzz -0.5711 -0.4604 0.0000 -0.4851 1.5595 -1.2455 -0.0000
14 C :fxxz 0.0570 -0.0235 0.0091 0.0426 -0.0177 -0.0778 0.0609
15 C :fyyz 0.0570 -0.0235 -0.0091 0.0426 -0.0177 -0.0778 -0.0609
16 C :fzzz 0.0545 -0.0863 -0.0000 -0.0031 0.0123 -0.1109 0.0000
17 O :s -0.0285 0.0348 -0.0000 -0.1854 -0.0343 0.1748 0.0000
18 O :s 0.1328 -0.1535 -0.0000 -1.0020 -0.0779 0.8207 0.0000
19 O :s 0.3194 0.0170 0.0000 -1.1799 -0.0230 0.3286 0.0000
20 O :s 0.0768 1.2980 0.0000 10.1884 -1.4443 0.6435 -0.0000
21 O :pz 0.1818 0.6357 -0.0000 -0.0592 -0.2469 -0.3970 -0.0000
22 O :pz 0.5576 -0.3420 0.0000 0.0926 0.2837 -1.2725 0.0000
23 O :pz -2.1494 -0.1797 -0.0000 -2.3331 1.0941 0.4208 0.0000
24 O :dxx 0.0429 -0.0054 0.0042 -0.0952 0.0033 0.0218 -0.0056
25 O :dyy 0.0429 -0.0054 -0.0042 -0.0952 0.0033 0.0218 0.0056
26 O :dzz 0.0128 0.0108 0.0000 -0.1115 -0.0020 0.0197 -0.0000
27 O :dxx 0.2192 -0.0135 0.0415 -0.9202 0.0158 0.3096 0.4983
28 O :dyy 0.2192 -0.0135 -0.0415 -0.9202 0.0158 0.3096 -0.4983
29 O :dzz 0.2963 0.1328 -0.0000 -0.9348 -0.1519 0.2045 0.0000
30 O :fxxz -0.0383 0.0087 0.0008 -0.0088 -0.0204 0.0462 -0.0019
31 O :fyyz -0.0383 0.0087 -0.0008 -0.0088 -0.0204 0.0462 0.0019
32 O :fzzz -0.0494 0.0074 -0.0000 -0.0155 -0.0036 0.0623 -0.0000
Orbital 15
1 C :s 0.4061
2 C :s 1.7442
3 C :s 1.1236
4 C :s -0.1710
5 C :pz -1.7552
6 C :pz 5.5328
7 C :pz 1.1966
8 C :dxx 0.1577
9 C :dyy 0.1577
10 C :dzz 0.1952
11 C :dxx 0.3604
12 C :dyy 0.3604
13 C :dzz 1.4401
14 C :fxxz -0.1790
15 C :fyyz -0.1790
16 C :fzzz -0.1108
17 O :s 0.1458
18 O :s 0.7747
19 O :s -0.2475
20 O :s -5.3107
21 O :pz 0.9093
22 O :pz -0.2407
23 O :pz 2.4851
24 O :dxx -0.0322
25 O :dyy -0.0322
26 O :dzz -0.0220
27 O :dxx 0.0743
28 O :dyy 0.0743
29 O :dzz -0.9880
30 O :fxxz 0.0480
31 O :fyyz 0.0480
32 O :fzzz 0.1150
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4375 -0.7116 0.2495 0.2967 0.1296 4.5614 -0.6627
2 C :px 0.0328 0.1829 1.6486 -0.2216 -0.0936 -6.9139 1.9388
3 C :px 0.0621 -0.5733 -1.3773 -0.9345 0.4221 -0.5323 0.3932
4 C :dxz -0.0270 0.0146 0.0129 -0.0003 -0.0159 0.0176 -0.1673
5 C :dxz -0.0426 -0.0003 -0.0132 -0.3633 1.3732 0.0177 1.0923
6 C :fxxx -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
7 C :fxyy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
8 C :fxzz -0.0084 -0.0135 -0.1148 -0.0246 0.0600 0.5246 -0.0840
9 O :px -0.7979 0.5308 -0.0638 -0.2689 -0.1260 0.1012 -0.1173
10 O :px 0.0045 -0.1060 0.0583 -1.2938 -0.5975 0.0472 0.1035
11 O :px 0.0072 0.3250 -0.0348 1.9787 -0.5883 -0.1241 -1.0138
12 O :dxz 0.0104 0.0066 -0.0112 0.0204 -0.0304 0.0020 -0.0022
13 O :dxz 0.0299 0.0039 -0.0398 -0.0755 0.0741 0.1630 1.3381
14 O :fxxx -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
15 O :fxyy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
16 O :fxzz -0.0048 0.0084 0.0004 0.0981 0.0221 0.0038 -0.0332
Orbital 8 9 10 11
1 C :px 0.0000 -0.1150 -0.1446 -0.8727
2 C :px 0.0000 0.6084 0.4550 6.1520
3 C :px 0.0000 0.0698 0.4048 -0.5017
4 C :dxz -0.0000 0.8277 -0.5972 -0.1469
5 C :dxz 0.0000 -0.4677 0.8341 -0.1183
6 C :fxxx -0.2033 -0.0959 -0.1515 -0.8915
7 C :fxyy 0.6099 -0.0959 -0.1515 -0.8915
8 C :fxzz -0.0000 -0.0573 0.5500 -1.0470
9 O :px -0.0000 -2.6746 -1.9779 0.0030
10 O :px 0.0000 4.1336 2.7121 0.2371
11 O :px -0.0000 0.3330 -0.3438 0.0763
12 O :dxz 0.0000 -0.0337 -0.0107 0.0480
13 O :dxz -0.0000 0.2610 0.4122 -0.3243
14 O :fxxx -0.0087 -0.2985 -0.1900 -0.0128
15 O :fxyy 0.0260 -0.2985 -0.1900 -0.0128
16 O :fxzz -0.0000 -0.2409 -0.3250 -0.0310
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4375 -0.7116 0.2495 0.2967 0.1296 4.5614 -0.6627
2 C :py 0.0328 0.1829 1.6486 -0.2216 -0.0936 -6.9139 1.9388
3 C :py 0.0621 -0.5733 -1.3773 -0.9345 0.4221 -0.5323 0.3932
4 C :dyz -0.0270 0.0146 0.0129 -0.0003 -0.0159 0.0176 -0.1673
5 C :dyz -0.0426 -0.0003 -0.0132 -0.3633 1.3732 0.0177 1.0923
6 C :fxxy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
7 C :fyyy -0.0002 -0.0162 -0.1102 0.0183 0.0095 0.4772 -0.0913
8 C :fyzz -0.0084 -0.0135 -0.1148 -0.0246 0.0600 0.5246 -0.0840
9 O :py -0.7979 0.5308 -0.0638 -0.2689 -0.1260 0.1012 -0.1173
10 O :py 0.0045 -0.1060 0.0583 -1.2938 -0.5975 0.0472 0.1035
11 O :py 0.0072 0.3250 -0.0348 1.9787 -0.5883 -0.1241 -1.0138
12 O :dyz 0.0104 0.0066 -0.0112 0.0204 -0.0304 0.0020 -0.0022
13 O :dyz 0.0299 0.0039 -0.0398 -0.0755 0.0741 0.1630 1.3381
14 O :fxxy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
15 O :fyyy -0.0002 0.0086 -0.0059 0.0883 0.0390 -0.0008 -0.0131
16 O :fyzz -0.0048 0.0084 0.0004 0.0981 0.0221 0.0038 -0.0332
Orbital 8 9 10 11
1 C :py 0.0000 -0.1150 -0.1446 -0.8727
2 C :py 0.0000 0.6084 0.4550 6.1520
3 C :py 0.0000 0.0698 0.4048 -0.5017
4 C :dyz -0.0000 0.8277 -0.5972 -0.1469
5 C :dyz 0.0000 -0.4677 0.8341 -0.1183
6 C :fxxy 0.6099 -0.0959 -0.1515 -0.8915
7 C :fyyy -0.2033 -0.0959 -0.1515 -0.8915
8 C :fyzz -0.0000 -0.0573 0.5500 -1.0470
9 O :py -0.0000 -2.6746 -1.9779 0.0030
10 O :py 0.0000 4.1336 2.7121 0.2371
11 O :py -0.0000 0.3330 -0.3438 0.0763
12 O :dyz 0.0000 -0.0337 -0.0107 0.0480
13 O :dyz -0.0000 0.2610 0.4122 -0.3243
14 O :fxxy 0.0260 -0.2985 -0.1900 -0.0128
15 O :fyyy -0.0087 -0.2985 -0.1900 -0.0128
16 O :fyzz -0.0000 -0.2409 -0.3250 -0.0310
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0299 0.0227 0.4736 1.0753 0.1376 -0.0060
2 C :dxy 0.9871 -0.3902 -0.1320 -0.6126 0.0713 -0.1438
3 C :fxyz 0.0182 0.1218 0.9234 -0.4532 0.3910 -0.1678
4 O :dxy 0.0083 -0.0111 0.0117 0.0061 -0.2125 -1.1561
5 O :dxy 0.0830 0.9966 -0.4308 0.2247 -0.0615 0.6818
6 O :fxyz 0.0015 -0.0038 -0.0922 -0.0238 1.0303 -0.2326
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 15:18:49 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6665
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.3757
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 : -113.1364450541777273
Iter. 1: Coupled cluster CC2 energy : -113.1357489228607562
Iter. 2: Coupled cluster CC2 energy : -113.1434285438920000
Iter. 3: Coupled cluster CC2 energy : -113.1462714746814271
Iter. 4: Coupled cluster CC2 energy : -113.1460383624466175
Iter. 5: Coupled cluster CC2 energy : -113.1459998549980526
Iter. 6: Coupled cluster CC2 energy : -113.1460115706284455
Iter. 7: Coupled cluster CC2 energy : -113.1460115277045304
Iter. 8: Coupled cluster CC2 energy : -113.1460110349346024
Iter. 9: Coupled cluster CC2 energy : -113.1460110244040607
Iter. 10: Coupled cluster CC2 energy : -113.1460110301155737
CC2 energy converged to within 0.10D-07 is -113.146011030116
Final 2-norm of the CC vector function: 7.82893781D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7737624957
Total MP2 energy: -113.1364450542
Total CC2 energy: -113.1460110301
+--------------------------------------------+
! 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. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3712626483 10.1025705647
2 0.4787209010 13.0266583672
3 0.5355920463 14.5742009510
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.774748381850571
@@ 1 2 -112.667290129089196
@@ 1 3 -112.610418983839210
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3415 %
Double Excitation Contribution : 3.6585 %
||T1||/||T2|| : 5.1316
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.673083 |
| 3 3 | 1 1 | 97 | | 0.673083 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.070605 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.070605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.196307
Printed all double excitations greater than 0.038254
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3741 %
Double Excitation Contribution : 5.6259 %
||T1||/||T2|| : 4.0957
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 | | 0.530571 |
| 2 2 | 1 1 | 82 | | 0.547509 |
| 3 3 | 1 1 | 97 | | 0.547509 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.068331 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.112490 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.068331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9503
Printed all single excitations greater than 0.194293
Printed all double excitations greater than 0.047438
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3373 %
Double Excitation Contribution : 4.6627 %
||T1||/||T2|| : 4.5218
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 | | 0.773414 |
| 1 1 | 2 3 | 56 | | 0.297372 |
| 2 2 | 1 1 | 82 | | -0.337001 |
| 3 3 | 1 1 | 97 | | -0.337001 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.051018 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.051018 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.044051 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.072461 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.044051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.195282
Printed all double excitations greater than 0.043187
--------------------------
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. 82
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3010131057 8.1909832715
2 0.3321446200 9.0381148678
3 0.4832584083 13.1501302217
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.844997924412922
@@ 1 2 -112.813866410126280
@@ 1 3 -112.662752621786851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0382 %
Double Excitation Contribution (+/-): 0.4852 % / 0.4767 %
||T1||/||T2|| : 10.1473
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.673058 |
| 3 3 | 1 1 | 97 | | 0.673058 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.199036
Printed all double excitations greater than 0.019615
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9009 %
Double Excitation Contribution (+/-): 0.2339 % / 0.8652 %
||T1||/||T2|| : 9.4859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.676966 |
| 3 3 | 1 1 | 97 | | -0.676966 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.055176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7297 %
Double Excitation Contribution (+/-): 0.3908 % / 0.8795 %
||T1||/||T2|| : 8.8158
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 | | 0.963220 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.023096 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.023983 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.028645 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.023653 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.024125 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.028645 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.023653 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.024125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198726
Printed all double excitations greater than 0.022542
*******************************************************************************
--------------------------
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. 46
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 0.3102847311 8.4432770313
2 0.5060211388 13.7695356260
3 0.5898303120 16.0500992388
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.835726299057157
@@ 2 2 -112.639989891325826
@@ 2 3 -112.556180718104031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8547
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 | | 0.935385 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.080854 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.047145 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.066303 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.043428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4471 %
Double Excitation Contribution : 7.5529 %
||T1||/||T2|| : 3.4986
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 | | 0.913890 |
| 2 1 | 1 3 | 31 | | 0.203623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.092704 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.081312 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.113768 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.088973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192299
Printed all double excitations greater than 0.054965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3415 %
Double Excitation Contribution : 4.6585 %
||T1||/||T2|| : 4.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.957547 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.102928 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.062667 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.083580 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.051391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043167
*******************************************************************************
--------------------------
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. 46
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 0.2298278993 6.2539352699
2 0.4420602251 12.0290706281
3 0.5706636446 15.5285476880
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.916183130819334
@@ 2 2 -112.703950805055186
@@ 2 3 -112.575347385512401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2391 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5519 %
||T1||/||T2|| : 11.4204
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 | | 0.956243 |
| 2 1 | 2 3 | 32 | | -0.255374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.017538 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.017450 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.023382 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.020542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9937 %
Double Excitation Contribution (+/-): 0.5786 % / 1.4277 %
||T1||/||T2|| : 6.9888
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 | | 0.950571 |
| 2 1 | 2 2 | 17 | | -0.243275 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042817 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.039927 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.046283 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.034931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5953 %
Double Excitation Contribution (+/-): 0.4164 % / 0.9882 %
||T1||/||T2|| : 8.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.951198 |
| 2 1 | 2 3 | 32 | | 0.230302 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.045012 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.026478 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.034383 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.040258 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | (-) 5094 | -0.024968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023704
*******************************************************************************
--------------------------
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. 52
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 0.3102847311 8.4432770313
2 0.5060211388 13.7695356260
3 0.5898303120 16.0500992388
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.835726299057157
@@ 3 2 -112.639989891325826
@@ 3 3 -112.556180718104031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9296 %
Double Excitation Contribution : 4.0704 %
||T1||/||T2|| : 4.8547
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 | | 0.935385 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.066303 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.047145 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.080854 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.043428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4471 %
Double Excitation Contribution : 7.5529 %
||T1||/||T2|| : 3.4986
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 | | 0.913890 |
| 3 1 | 1 3 | 31 | | 0.203623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.081312 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.092704 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.088973 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.113768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.192299
Printed all double excitations greater than 0.054965
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3415 %
Double Excitation Contribution : 4.6585 %
||T1||/||T2|| : 4.5240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.957547 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.083580 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.051391 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.102928 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.062667 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9701
Printed all single excitations greater than 0.195286
Printed all double excitations greater than 0.043167
*******************************************************************************
--------------------------
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. 52
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 0.2298278993 6.2539352699
2 0.4420602251 12.0290706281
3 0.5706636446 15.5285476880
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.916183130819348
@@ 3 2 -112.703950805055186
@@ 3 3 -112.575347385512401
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2391 %
Double Excitation Contribution (+/-): 0.2090 % / 0.5519 %
||T1||/||T2|| : 11.4204
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 | | 0.956243 |
| 3 1 | 2 3 | 32 | | -0.255374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.023382 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.017538 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.020542 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.017450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017446
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9937 %
Double Excitation Contribution (+/-): 0.5786 % / 1.4277 %
||T1||/||T2|| : 6.9888
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 | | 0.950571 |
| 3 1 | 2 2 | 17 | | -0.243275 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.046283 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042817 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.034931 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.039927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028329
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5953 %
Double Excitation Contribution (+/-): 0.4164 % / 0.9882 %
||T1||/||T2|| : 8.3781
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.951198 |
| 3 1 | 2 3 | 32 | | 0.230302 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.040258 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | (-) 5745 | -0.024968 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.045012 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.026478 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.034383 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.198590
Printed all double excitations greater than 0.023704
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3594383791 9.7808158325
2 0.3712623259 10.1025617934
3 0.7077534891 19.2589521170
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.786572651050776
@@ 4 2 -112.774748704191126
@@ 4 3 -112.438257541047165
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9292 %
Double Excitation Contribution : 4.0708 %
||T1||/||T2|| : 4.8544
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 | | -0.669965 |
| 3 2 | 1 1 | 19 | | 0.669973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.062789 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.062787 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.062787 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.062789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.195887
Printed all double excitations greater than 0.040352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.1026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2183 %
Double Excitation Contribution : 4.7817 %
||T1||/||T2|| : 4.4624
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 | | 0.669150 |
| 3 2 | 1 1 | 19 | | 0.669147 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.073255 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.067125 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.073255 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.067124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.195160
Printed all double excitations greater than 0.043734
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7831 %
Double Excitation Contribution : 6.2169 %
||T1||/||T2|| : 3.8840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.664543 |
| 3 2 | 2 1 | 20 | | 0.664407 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.083151 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.086910 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.086930 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.083133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9550
Printed all single excitations greater than 0.193683
Printed all double excitations greater than 0.049867
*******************************************************************************
--------------------------
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. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3321429662 9.0380698647
2 0.3581413289 9.7455213026
3 0.7048852977 19.1809046584
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.813868063958751
@@ 4 2 -112.787869701199782
@@ 4 3 -112.441125732460918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9008 %
Double Excitation Contribution (+/-): 0.2339 % / 0.8653 %
||T1||/||T2|| : 9.4856
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 | | 0.676976 |
| 3 2 | 1 1 | 19 | | 0.676953 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.029120 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026058 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.029125 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.198898
Printed all double excitations greater than 0.020968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6356 %
Double Excitation Contribution (+/-): 0.2659 % / 1.0986 %
||T1||/||T2|| : 8.5024
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 | | -0.679490 |
| 3 2 | 1 1 | 19 | | 0.679510 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.034889 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.028690 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.034894 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.028686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198631
Printed all double excitations greater than 0.023362
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1004 %
Double Excitation Contribution (+/-): 0.4716 % / 1.4280 %
||T1||/||T2|| : 7.1862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.678458 |
| 3 2 | 2 1 | 20 | | 0.678393 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.028425 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.040019 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.028421 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.041979 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.041983 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.040015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198091
Printed all double excitations greater than 0.027565
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 : -113.1460110301155737
Iter. 1: Coupled cluster CCSD energy : -113.1258135555162880
Iter. 2: Coupled cluster CCSD energy : -113.1351110244235940
Iter. 3: Coupled cluster CCSD energy : -113.1376828392426006
Iter. 4: Coupled cluster CCSD energy : -113.1377894053018451
Iter. 5: Coupled cluster CCSD energy : -113.1378249521640669
Iter. 6: Coupled cluster CCSD energy : -113.1377967184070599
Iter. 7: Coupled cluster CCSD energy : -113.1377886612302461
Iter. 8: Coupled cluster CCSD energy : -113.1377871340677785
Iter. 9: Coupled cluster CCSD energy : -113.1377863603376142
Iter. 10: Coupled cluster CCSD energy : -113.1377863635387939
CCSD energy converged to within 0.10D-07 is -113.137786363539
Final 2-norm of the CC vector function: 2.04544298D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1460110301
Total CCSD energy: -113.1377863635
+--------------------------------------------+
! 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 0.3517250346 9.5709250535
2 0.4878070533 13.2739051465
3 0.5416201747 14.7382346706
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.786061328911231
@@ 1 2 -112.649979310281708
@@ 1 3 -112.596166188803664
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1265 %
Double Excitation Contribution : 5.8735 %
||T1||/||T2|| : 4.0032
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.663394 |
| 3 3 | 1 1 | 97 | | 0.663394 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.091917 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.053956 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.091917 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.053956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9502
Printed all single excitations greater than 0.194038
Printed all double excitations greater than 0.048471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2376 %
Double Excitation Contribution : 6.7624 %
||T1||/||T2|| : 3.7132
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 | | 0.602080 |
| 2 2 | 1 1 | 82 | | 0.504902 |
| 3 3 | 1 1 | 97 | | 0.504902 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.052697 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.052697 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.070275 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.076990 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.070275 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.193119
Printed all double excitations greater than 0.052009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4344 %
Double Excitation Contribution : 6.5656 %
||T1||/||T2|| : 3.7724
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 | | 0.676974 |
| 1 1 | 2 3 | 56 | | 0.360567 |
| 2 2 | 1 1 | 82 | | -0.386792 |
| 3 3 | 1 1 | 97 | | -0.386792 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.057605 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.061936 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.057605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.193323
Printed all double excitations greater than 0.051247
--------------------------
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 0.2858420729 7.7781584704
2 0.3186400755 8.6706375186
3 0.4849919099 13.1973011993
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.851944290589813
@@ 1 2 -112.819146288058775
@@ 1 3 -112.652794453628175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9357 %
Double Excitation Contribution (+/-): 0.4724 % / 0.5919 %
||T1||/||T2|| : 9.6416
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671888 |
| 3 3 | 1 1 | 97 | | 0.671888 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.046260 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.198933
Printed all double excitations greater than 0.020633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6706 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.1744 % / 1.1169 %
||T1||/||T2|| : 8.7430
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.675308 |
| 3 3 | 1 1 | 97 | | -0.675308 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.062249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198704
Printed all double excitations greater than 0.022727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3181 %
Double Excitation Contribution (+/-): 0.2913 % / 1.3907 %
||T1||/||T2|| : 7.6456
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 | | 0.963775 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027301 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.028603 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.026916 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.034908 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031959 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.026916 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.034908 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031959 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.028008 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.028008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.198311
Printed all double excitations greater than 0.025938
*******************************************************************************
--------------------------
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 0.3081236754 8.3844717164
2 0.5006353629 13.6229812100
3 0.5845581588 15.9066366527
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.829662688107049
@@ 2 2 -112.637151000599019
@@ 2 3 -112.553228204720071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5963 %
Double Excitation Contribution : 5.4037 %
||T1||/||T2|| : 4.1840
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 | | 0.931798 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.087936 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061924 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.058953 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.070670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7851 %
Double Excitation Contribution : 14.2149 %
||T1||/||T2|| : 2.4566
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 | | 0.884792 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.235373 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.121408 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.118837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.185241
Printed all double excitations greater than 0.075405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2044 %
Double Excitation Contribution : 5.7956 %
||T1||/||T2|| : 4.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.956268 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049576 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.114111 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.070014 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.071009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048148
*******************************************************************************
--------------------------
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 0.2271783032 6.1818360931
2 0.4429278013 12.0526785786
3 0.5644596962 15.3597296647
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.910608060316918
@@ 2 2 -112.694858562234259
@@ 2 3 -112.573326667324537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9877 %
Double Excitation Contribution (+/-): 0.1730 % / 0.8393 %
||T1||/||T2|| : 9.8886
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 | | 0.953216 |
| 2 1 | 2 3 | 32 | | -0.261002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020962 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.025229 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.029936 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.026658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8380 %
Double Excitation Contribution (+/-): 0.3627 % / 1.7993 %
||T1||/||T2|| : 6.7271
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 | | 0.947317 |
| 2 1 | 2 2 | 17 | | -0.244186 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041659 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.038363 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.054848 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.037388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4200 %
Double Excitation Contribution (+/-): 0.2863 % / 1.2937 %
||T1||/||T2|| : 7.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027201 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.051951 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.029355 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.036456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025139
*******************************************************************************
--------------------------
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 0.3081236754 8.3844717164
2 0.5006353629 13.6229812100
3 0.5845581588 15.9066366527
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.829662688107049
@@ 3 2 -112.637151000599005
@@ 3 3 -112.553228204720071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5963 %
Double Excitation Contribution : 5.4037 %
||T1||/||T2|| : 4.1840
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 | | 0.931798 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.058953 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.061924 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.087936 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.070670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9425
Printed all single excitations greater than 0.194521
Printed all double excitations greater than 0.046492
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7851 %
Double Excitation Contribution : 14.2149 %
||T1||/||T2|| : 2.4566
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 | | 0.884792 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.121408 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.235373 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.118837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9312
Printed all single excitations greater than 0.185241
Printed all double excitations greater than 0.075405
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2044 %
Double Excitation Contribution : 5.7956 %
||T1||/||T2|| : 4.0317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.956268 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.049576 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.071009 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.114111 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.070014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194118
Printed all double excitations greater than 0.048148
*******************************************************************************
--------------------------
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 0.2271783032 6.1818360931
2 0.4429278013 12.0526785786
3 0.5644596962 15.3597296647
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.910608060316918
@@ 3 2 -112.694858562234259
@@ 3 3 -112.573326667324537
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9877 %
Double Excitation Contribution (+/-): 0.1730 % / 0.8393 %
||T1||/||T2|| : 9.8886
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 | | 0.953216 |
| 3 1 | 2 3 | 32 | | -0.261002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.025229 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020962 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.029936 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.026658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.198985
Printed all double excitations greater than 0.020123
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8380 %
Double Excitation Contribution (+/-): 0.3627 % / 1.7993 %
||T1||/||T2|| : 6.7271
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 | | 0.947317 |
| 3 1 | 2 2 | 17 | | -0.244186 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.038363 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041659 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.054848 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.037388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.197826
Printed all double excitations greater than 0.029407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4200 %
Double Excitation Contribution (+/-): 0.2863 % / 1.2937 %
||T1||/||T2|| : 7.8926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.963877 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027201 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.036456 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.051951 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.029355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.198414
Printed all double excitations greater than 0.025139
*******************************************************************************
--------------------------
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 0.3464968316 9.4286584117
2 0.3517241748 9.5709016569
3 0.7018148869 19.0973545320
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.791289531956778
@@ 4 2 -112.786062188721445
@@ 4 3 -112.435971476628922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5606 %
Double Excitation Contribution : 5.4394 %
||T1||/||T2|| : 4.1695
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 | | -0.663869 |
| 3 2 | 1 1 | 19 | | 0.663869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.076057 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.076057 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.076057 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.076057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.194485
Printed all double excitations greater than 0.046645
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5709 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1301 %
Double Excitation Contribution : 7.8699 %
||T1||/||T2|| : 3.4215
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.656326 |
| 3 2 | 1 1 | 19 | | 0.656326 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.082165 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.096187 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.085701 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.096187 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.191969
Printed all double excitations greater than 0.056107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.0974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1513 %
Double Excitation Contribution : 8.8487 %
||T1||/||T2|| : 3.2095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.650812 |
| 3 2 | 2 1 | 20 | | 0.650774 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.060264 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.073959 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.087826 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.087832 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.073955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9365
Printed all single excitations greater than 0.190946
Printed all double excitations greater than 0.059494
*******************************************************************************
--------------------------
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 0.3186414611 8.6706752231
2 0.3398176451 9.2469085032
3 0.6714272121 18.2704638372
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.819144902441934
@@ 4 2 -112.797968718400469
@@ 4 3 -112.466359151450163
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6707 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7087 %
Double Excitation Contribution (+/-): 0.1744 % / 1.1168 %
||T1||/||T2|| : 8.7432
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 | | 0.675304 |
| 3 2 | 1 1 | 19 | | 0.675304 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.035290 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.026961 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.035290 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.026961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022727
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2469 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0184 %
Double Excitation Contribution (+/-): 0.1905 % / 1.7911 %
||T1||/||T2|| : 7.0331
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 | | -0.676010 |
| 3 2 | 1 1 | 19 | | 0.676010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.042530 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.045450 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.031415 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.045450 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9602
Printed all single excitations greater than 0.198008
Printed all double excitations greater than 0.028154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9475 %
Double Excitation Contribution (+/-): 6.8413 % / 91.2112 %
||T1||/||T2|| : 0.1409
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 | | -0.095413 |
| 3 2 | 1 1 | 19 | | 0.095413 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.227875 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.814632 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.236107 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.236107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9194
Printed all single excitations greater than 0.027911
Printed all double excitations greater than 0.198043
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 : -113.1377863635387939
Iter. 1: Coupled cluster CC3 energy : -113.1588612622498715
Iter. 2: Coupled cluster CC3 energy : -113.1572147811872355
Iter. 3: Coupled cluster CC3 energy : -113.1578515201787525
Iter. 4: Coupled cluster CC3 energy : -113.1580773280155512
Iter. 5: Coupled cluster CC3 energy : -113.1580633217245548
Iter. 6: Coupled cluster CC3 energy : -113.1580697233001018
Iter. 7: Coupled cluster CC3 energy : -113.1580714006575334
Iter. 8: Coupled cluster CC3 energy : -113.1580713294968774
Iter. 9: Coupled cluster CC3 energy : -113.1580713183109737
Iter. 10: Coupled cluster CC3 energy : -113.1580713194889398
CC3 energy converged to within 0.10D-07 is -113.158071319489
Final 2-norm of the CC vector function: 5.04717608D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1377863635
Total CC3 energy: -113.1580713195
+--------------------------------------------+
! 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= 0.541620
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3515978159 9.5674632563
2 0.4805835037 13.0773423644
3 0.5322633279 14.4836219152
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.806473503570729
@@ 1 2 -112.677487815779713
@@ 1 3 -112.625807991632286
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6880 %
Double Excitation Contribution : 7.3120 %
||T1||/||T2|| : 3.5604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.658793 |
| 3 3 | 1 1 | 97 | | 0.658793 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.106035 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.063333 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.106035 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.063333 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.192549
Printed all double excitations greater than 0.054081
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7940 %
Double Excitation Contribution : 9.2060 %
||T1||/||T2|| : 3.1405
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 | | 0.641948 |
| 2 2 | 1 1 | 82 | | 0.469924 |
| 3 3 | 1 1 | 97 | | 0.469924 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.064372 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.064372 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083623 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.097129 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190572
Printed all double excitations greater than 0.060683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4836 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0466 %
Double Excitation Contribution : 8.9534 %
||T1||/||T2|| : 3.1889
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 | | 0.664083 |
| 1 1 | 2 3 | 56 | | 0.377506 |
| 2 2 | 1 1 | 82 | | -0.377472 |
| 3 3 | 1 1 | 97 | | -0.377472 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.072351 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.081597 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.190837
Printed all double excitations greater than 0.059844
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= 0.532263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351624 9.568178
2 0.480607 13.077988
3 0.532291 14.484380
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.625780133456374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6935 %
Double Excitation Contribution : 7.3065 %
||T1||/||T2|| : 3.5618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.658812 |
| 3 3 | 1 1 | 97 | | 0.658812 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.105981 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.063297 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.105981 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.063297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.192555
Printed all double excitations greater than 0.054061
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8055 %
Double Excitation Contribution : 9.1945 %
||T1||/||T2|| : 3.1426
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 | | 0.641424 |
| 2 2 | 1 1 | 82 | | 0.470298 |
| 3 3 | 1 1 | 97 | | 0.470298 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.064305 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.064305 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083579 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.097006 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190584
Printed all double excitations greater than 0.060645
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4844 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0598 %
Double Excitation Contribution : 8.9402 %
||T1||/||T2|| : 3.1915
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 | | 0.664494 |
| 1 1 | 2 3 | 56 | | 0.377451 |
| 2 2 | 1 1 | 82 | | -0.377250 |
| 3 3 | 1 1 | 97 | | -0.377250 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.072219 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.081380 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.072219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.190850
Printed all double excitations greater than 0.059800
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= 0.480607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351765 9.572024
2 0.480734 13.081440
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= 0.480734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351765 9.572019
2 0.480734 13.081436
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.677337366924363
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7354 %
Double Excitation Contribution : 7.2646 %
||T1||/||T2|| : 3.5729
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.658958 |
| 3 3 | 1 1 | 97 | | 0.658958 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.105523 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.063011 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.105523 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.063011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.192598
Printed all double excitations greater than 0.053906
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0814 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8758 %
Double Excitation Contribution : 9.1242 %
||T1||/||T2|| : 3.1559
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 | | 0.638478 |
| 2 2 | 1 1 | 82 | | 0.472515 |
| 3 3 | 1 1 | 97 | | 0.472515 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.063895 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.063895 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083340 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.096387 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9410
Printed all single excitations greater than 0.190658
Printed all double excitations greater than 0.060413
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352107 9.581318
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352107 9.581308
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.805964735142780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8288 %
Double Excitation Contribution : 7.1712 %
||T1||/||T2|| : 3.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.659287 |
| 3 3 | 1 1 | 97 | | 0.659287 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.104525 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | -0.062408 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.104525 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | 0.062408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.192695
Printed all double excitations greater than 0.053558
--------------------------
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= 0.484992
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2905979347 7.9075720505
2 0.3216278801 8.7519398188
3 0.4751192017 12.9286511425
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.867473384833573
@@ 1 2 -112.836443439360508
@@ 1 3 -112.682952117805272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6480 %
Double Excitation Contribution (+/-): 0.6716 % / 0.6803 %
||T1||/||T2|| : 8.5419
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671626 |
| 3 3 | 1 1 | 97 | | 0.671626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.058708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7519 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3339 %
Double Excitation Contribution (+/-): 0.1983 % / 1.4678 %
||T1||/||T2|| : 7.6825
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674576 |
| 3 3 | 1 1 | 97 | | -0.674576 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.076726 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8666 %
Double Excitation Contribution (+/-): 0.3528 % / 1.7805 %
||T1||/||T2|| : 6.7731
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 | | 0.963006 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030034 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.030318 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030739 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.040274 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.036999 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030739 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.040274 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.036999 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034750 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197855
Printed all double excitations greater than 0.029212
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= 0.475119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290576 7.906980
2 0.321636 8.752158
3 0.475178 12.930251
Converged root to diff. -0.000059 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.682893321443615
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9070 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6480 %
Double Excitation Contribution (+/-): 0.6717 % / 0.6803 %
||T1||/||T2|| : 8.5420
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671626 |
| 3 3 | 1 1 | 97 | | 0.671626 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.058709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198643
Printed all double excitations greater than 0.023255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3356 %
Double Excitation Contribution (+/-): 0.1982 % / 1.4663 %
||T1||/||T2|| : 7.6864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674576 |
| 3 3 | 1 1 | 97 | | -0.674576 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.076662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025803
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8678 %
Double Excitation Contribution (+/-): 0.3525 % / 1.7797 %
||T1||/||T2|| : 6.7750
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 | | 0.963013 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.030025 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | -0.030316 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.030720 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.040269 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.036987 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.030720 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.040269 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.036987 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034743 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197856
Printed all double excitations greater than 0.029204
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= 0.321636
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290568 7.906762
2 0.321761 8.755552
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= 0.321761
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290568 7.906768
2 0.321761 8.755556
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.836310534624658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6729 %
Double Excitation Contribution (+/-): 0.6507 % / 0.6764 %
||T1||/||T2|| : 8.6227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671687 |
| 3 3 | 1 1 | 97 | | 0.671687 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.057382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198668
Printed all double excitations greater than 0.023040
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7556 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3658 %
Double Excitation Contribution (+/-): 0.1970 % / 1.4372 %
||T1||/||T2|| : 7.7583
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.674664 |
| 3 3 | 1 1 | 97 | | -0.674664 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.075362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025567
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290568
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290568 7.906765
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 -112.867503039749423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6772 %
Double Excitation Contribution (+/-): 0.6472 % / 0.6757 %
||T1||/||T2|| : 8.6370
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671700 |
| 3 3 | 1 1 | 97 | | 0.671700 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.057155 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9516
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023003
*******************************************************************************
--------------------------
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= 0.584558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036453591 8.2626105300
2 0.4859809684 13.2242148501
3 0.5836350393 15.8815172938
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.854425960392007
@@ 2 2 -112.672090351078836
@@ 2 3 -112.574436280149939
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0136 %
Double Excitation Contribution : 6.9864 %
||T1||/||T2|| : 3.6488
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 | | 0.928227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105300 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073658 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5761 %
Double Excitation Contribution : 25.4239 %
||T1||/||T2|| : 1.7127
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 | | 0.825648 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.102887 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.325528 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.171003 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.177297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.172715
Printed all double excitations greater than 0.100844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0567 %
Double Excitation Contribution : 7.9433 %
||T1||/||T2|| : 3.4043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.945564 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061163 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.134594 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.075041 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.085736 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191892
Printed all double excitations greater than 0.056368
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= 0.583635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303649 8.262720
2 0.485988 13.224403
3 0.583636 15.881546
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.574435215277646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0137 %
Double Excitation Contribution : 6.9863 %
||T1||/||T2|| : 3.6488
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 | | 0.928225 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.105301 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.073659 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5759 %
Double Excitation Contribution : 25.4241 %
||T1||/||T2|| : 1.7127
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 | | 0.825645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.102884 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.325531 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.171004 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.177298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.172715
Printed all double excitations greater than 0.100845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0575 %
Double Excitation Contribution : 7.9425 %
||T1||/||T2|| : 3.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.945570 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061172 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.134581 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.075040 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.085734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191893
Printed all double excitations greater than 0.056365
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= 0.485988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304105 8.275109
2 0.486751 13.245172
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= 0.486751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304102 8.275026
2 0.486746 13.245032
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.671325333276101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0764 %
Double Excitation Contribution : 6.9236 %
||T1||/||T2|| : 3.6665
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 | | 0.928299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.104521 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066759 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.072897 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.086335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.192952
Printed all double excitations greater than 0.052626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1024 %
Double Excitation Contribution : 24.8976 %
||T1||/||T2|| : 1.7368
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 | | 0.828484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.100218 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.322273 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.168694 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.175555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.173323
Printed all double excitations greater than 0.099795
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304866 8.295819
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304863 8.295747
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.853208218654160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1798 %
Double Excitation Contribution : 6.8202 %
||T1||/||T2|| : 3.6962
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 | | 0.928435 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.103245 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066500 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071691 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.085655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.193059
Printed all double excitations greater than 0.052231
*******************************************************************************
--------------------------
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= 0.564460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2236170673 6.0849299340
2 0.4392706706 11.9531629886
3 0.5465341367 14.8719503763
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.934454252197057
@@ 2 2 -112.718800648935357
@@ 2 3 -112.611537182836543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6752 %
Double Excitation Contribution (+/-): 0.2253 % / 1.0995 %
||T1||/||T2|| : 8.6305
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 | | 0.954173 |
| 2 1 | 2 3 | 32 | | -0.251837 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023020 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030642 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038914 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.035338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0234 %
Double Excitation Contribution (+/-): 0.6761 % / 3.3005 %
||T1||/||T2|| : 4.9140
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 | | 0.937333 |
| 2 1 | 2 2 | 17 | | -0.242485 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059400 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041492 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.057056 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.042275 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.085469 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.064671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8050 %
Double Excitation Contribution (+/-): 12.9458 % / 68.2492 %
||T1||/||T2|| : 0.4813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.205720 |
| 1 2 | 5 1 | 50 | | -0.089867 |
| 2 1 | 1 2 | 16 | | -0.193103 |
| 2 1 | 1 3 | 31 | | -0.173155 |
| 2 1 | 2 3 | 32 | | -0.208260 |
| 4 3 | 1 1 | 73 | | -0.089867 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.446156 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.326004 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.593514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.086729
Printed all double excitations greater than 0.180217
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= 0.546534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223705 6.087325
2 0.439314 11.954354
3 0.546952 14.883330
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= 0.546952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223704 6.087283
2 0.439317 11.954423
3 0.546944 14.883099
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.611127483183694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6769 %
Double Excitation Contribution (+/-): 0.2250 % / 1.0981 %
||T1||/||T2|| : 8.6361
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 | | 0.954168 |
| 2 1 | 2 3 | 32 | | -0.251900 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023005 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030607 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038886 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.035285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0453 %
Double Excitation Contribution (+/-): 0.6714 % / 3.2833 %
||T1||/||T2|| : 4.9282
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 | | 0.937466 |
| 2 1 | 2 2 | 17 | | -0.242496 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.059164 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.041270 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.056801 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.042056 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.085210 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.064447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196005
Printed all double excitations greater than 0.039773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0543 %
Double Excitation Contribution (+/-): 12.9022 % / 68.0434 %
||T1||/||T2|| : 0.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.210501 |
| 1 2 | 5 1 | 50 | | -0.089875 |
| 2 1 | 1 2 | 16 | | -0.192055 |
| 2 1 | 1 3 | 31 | | -0.173202 |
| 2 1 | 2 3 | 32 | | -0.210349 |
| 4 3 | 1 1 | 73 | | -0.089875 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.445513 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.325441 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.592493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.087303
Printed all double excitations greater than 0.179940
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= 0.439317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224210 6.101078
2 0.439581 11.961610
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= 0.439581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224210 6.101054
2 0.439583 11.961651
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.718488736383449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.2232 % / 1.0882 %
||T1||/||T2|| : 8.6748
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 | | 0.954140 |
| 2 1 | 2 3 | 32 | | -0.252284 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.030374 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038606 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.034974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1684 %
Double Excitation Contribution (+/-): 0.6466 % / 3.1851 %
||T1||/||T2|| : 5.0098
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 | | 0.938236 |
| 2 1 | 2 2 | 17 | | -0.242448 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.057914 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.040108 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.055450 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.040932 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.083497 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.063258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039149
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225098 6.125227
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225096 6.125161
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.932975774398116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7090 %
Double Excitation Contribution (+/-): 0.2201 % / 1.0709 %
||T1||/||T2|| : 8.7441
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 | | 0.954091 |
| 2 1 | 2 3 | 32 | | -0.252940 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029971 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.038148 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.034397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022724
*******************************************************************************
--------------------------
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= 0.584558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3036453591 8.2626105300
2 0.4859809684 13.2242148501
3 0.5836350393 15.8815172939
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.854425960391993
@@ 3 2 -112.672090351078836
@@ 3 3 -112.574436280149925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0136 %
Double Excitation Contribution : 6.9864 %
||T1||/||T2|| : 3.6488
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 | | 0.928227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073658 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105300 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052864
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5761 %
Double Excitation Contribution : 25.4239 %
||T1||/||T2|| : 1.7127
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 | | 0.825648 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.102887 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.171003 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.325528 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.177297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.172715
Printed all double excitations greater than 0.100844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0567 %
Double Excitation Contribution : 7.9433 %
||T1||/||T2|| : 3.4043
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.945564 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061163 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.085736 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.134594 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.075041 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191892
Printed all double excitations greater than 0.056368
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= 0.583635
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303649 8.262720
2 0.485988 13.224403
3 0.583636 15.881546
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.574435215277646
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0137 %
Double Excitation Contribution : 6.9863 %
||T1||/||T2|| : 3.6488
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 | | 0.928225 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.073659 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066906 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.105301 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086739 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.192887
Printed all double excitations greater than 0.052863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2244 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.5759 %
Double Excitation Contribution : 25.4241 %
||T1||/||T2|| : 1.7127
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 | | 0.825645 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.102884 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.171004 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.325531 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.177298 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9268
Printed all single excitations greater than 0.172715
Printed all double excitations greater than 0.100845
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0575 %
Double Excitation Contribution : 7.9425 %
||T1||/||T2|| : 3.4045
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.945570 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.061172 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.085734 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.134581 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.075040 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.191893
Printed all double excitations greater than 0.056365
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= 0.485988
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304105 8.275109
2 0.486751 13.245172
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= 0.486751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304102 8.275026
2 0.486746 13.245032
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.671325333276101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0764 %
Double Excitation Contribution : 6.9236 %
||T1||/||T2|| : 3.6665
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 | | 0.928299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.072897 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066759 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.104521 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.086335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.192952
Printed all double excitations greater than 0.052626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.1024 %
Double Excitation Contribution : 24.8976 %
||T1||/||T2|| : 1.7368
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 | | 0.828484 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.100218 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.168694 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.322273 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.175555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9271
Printed all single excitations greater than 0.173323
Printed all double excitations greater than 0.099795
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304102
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304866 8.295819
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304863 8.295747
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.853208218654160
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1798 %
Double Excitation Contribution : 6.8202 %
||T1||/||T2|| : 3.6962
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 | | 0.928435 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071691 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066500 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.103245 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.085655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.193059
Printed all double excitations greater than 0.052231
*******************************************************************************
--------------------------
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= 0.564460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2236170673 6.0849299340
2 0.4392706706 11.9531629886
3 0.5465341367 14.8719503763
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.934454252197042
@@ 3 2 -112.718800648935357
@@ 3 3 -112.611537182836543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0849 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6752 %
Double Excitation Contribution (+/-): 0.2253 % / 1.0995 %
||T1||/||T2|| : 8.6305
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 | | 0.954173 |
| 3 1 | 2 3 | 32 | | -0.251837 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030642 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023020 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038914 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.035338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0234 %
Double Excitation Contribution (+/-): 0.6761 % / 3.3005 %
||T1||/||T2|| : 4.9140
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 | | 0.937333 |
| 3 1 | 2 2 | 17 | | -0.242485 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.057056 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059400 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.085469 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041492 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.042275 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.064671 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.195983
Printed all double excitations greater than 0.039883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.8050 %
Double Excitation Contribution (+/-): 12.9458 % / 68.2492 %
||T1||/||T2|| : 0.4813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.205720 |
| 1 3 | 5 1 | 56 | | 0.089867 |
| 3 1 | 1 2 | 16 | | -0.193103 |
| 3 1 | 1 3 | 31 | | -0.173155 |
| 3 1 | 2 3 | 32 | | -0.208260 |
| 4 2 | 1 1 | 46 | | -0.089867 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.446156 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.326004 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.593514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9092
Printed all single excitations greater than 0.086729
Printed all double excitations greater than 0.180217
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= 0.546534
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223705 6.087325
2 0.439314 11.954354
3 0.546952 14.883330
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= 0.546952
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223704 6.087283
2 0.439317 11.954423
3 0.546944 14.883099
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.611127483183694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0873 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6769 %
Double Excitation Contribution (+/-): 0.2250 % / 1.0981 %
||T1||/||T2|| : 8.6361
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 | | 0.954168 |
| 3 1 | 2 3 | 32 | | -0.251900 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030607 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.023005 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038886 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.035285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.023005
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0453 %
Double Excitation Contribution (+/-): 0.6714 % / 3.2833 %
||T1||/||T2|| : 4.9282
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 | | 0.937466 |
| 3 1 | 2 2 | 17 | | -0.242496 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.056801 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.059164 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.085210 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.041270 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.042056 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.064447 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.196005
Printed all double excitations greater than 0.039773
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.0543 %
Double Excitation Contribution (+/-): 12.9022 % / 68.0434 %
||T1||/||T2|| : 0.4852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.210501 |
| 1 3 | 5 1 | 56 | | 0.089875 |
| 3 1 | 1 2 | 16 | | -0.192055 |
| 3 1 | 1 3 | 31 | | -0.173202 |
| 3 1 | 2 3 | 32 | | -0.210349 |
| 4 2 | 1 1 | 46 | | -0.089875 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.445513 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.325441 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.592493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9094
Printed all single excitations greater than 0.087303
Printed all double excitations greater than 0.179940
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= 0.439317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224210 6.101078
2 0.439581 11.961610
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= 0.439581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224210 6.101054
2 0.439583 11.961651
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.718488736383449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6886 %
Double Excitation Contribution (+/-): 0.2232 % / 1.0882 %
||T1||/||T2|| : 8.6748
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 | | 0.954140 |
| 3 1 | 2 3 | 32 | | -0.252284 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.030374 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038606 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.034974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198684
Printed all double excitations greater than 0.022904
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1684 %
Double Excitation Contribution (+/-): 0.6466 % / 3.1851 %
||T1||/||T2|| : 5.0098
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 | | 0.938236 |
| 3 1 | 2 2 | 17 | | -0.242448 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.055450 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.057914 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.083497 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.040108 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.040932 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.063258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.196131
Printed all double excitations greater than 0.039149
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225098 6.125227
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.225098
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.225096 6.125161
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.932975774398130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7090 %
Double Excitation Contribution (+/-): 0.2201 % / 1.0709 %
||T1||/||T2|| : 8.7441
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 | | 0.954091 |
| 3 1 | 2 3 | 32 | | -0.252940 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029971 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.038148 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.034397 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198705
Printed all double excitations greater than 0.022724
*******************************************************************************
--------------------------
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= 0.701815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3465440686 9.4299437975
2 0.3511191317 9.5544375965
3 0.6149002654 16.7322873724
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.811527250848727
@@ 4 2 -112.806952187777000
@@ 4 3 -112.543171054095438
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7007 %
Double Excitation Contribution : 7.2993 %
||T1||/||T2|| : 3.5637
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 | | -0.657662 |
| 3 2 | 1 1 | 19 | | 0.657662 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.094123 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.094123 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.094123 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.094123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192562
Printed all double excitations greater than 0.054034
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8311 %
Double Excitation Contribution : 10.1689 %
||T1||/||T2|| : 2.9722
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 | | 0.648570 |
| 3 2 | 1 1 | 19 | | 0.648570 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.102780 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.112160 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099784 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.112160 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9471
Printed all single excitations greater than 0.189559
Printed all double excitations greater than 0.063777
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6164 %
Double Excitation Contribution : 97.3836 %
||T1||/||T2|| : 0.1639
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 | | 0.061221 |
| 3 2 | 1 1 | 19 | | 0.061222 |
| 4 1 | 1 2 | 7 | | -0.038441 |
| 4 1 | 1 3 | 13 | | 0.126153 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.231080 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.231080 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845944 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.213664 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.213664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.032351
Printed all double excitations greater than 0.197366
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= 0.614900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346725 9.434869
2 0.351385 9.561684
3 0.617810 16.811478
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= 0.617810
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346719 9.434695
2 0.351377 9.561446
3 0.617716 16.808920
Converged root to diff. 0.000094 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.540354859497569
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7962 %
Double Excitation Contribution : 7.2038 %
||T1||/||T2|| : 3.5891
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 | | -0.657993 |
| 3 2 | 1 1 | 19 | | 0.657993 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.093182 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.093182 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.093182 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.093182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192662
Printed all double excitations greater than 0.053680
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9516 %
Double Excitation Contribution : 10.0484 %
||T1||/||T2|| : 2.9920
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 | | 0.649001 |
| 3 2 | 1 1 | 19 | | 0.649001 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.101764 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.111279 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.099025 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.111279 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189686
Printed all double excitations greater than 0.063398
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6341 %
Double Excitation Contribution : 97.3659 %
||T1||/||T2|| : 0.1645
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 | | 0.060463 |
| 3 2 | 1 1 | 19 | | 0.060463 |
| 4 1 | 1 2 | 7 | | -0.038673 |
| 4 1 | 1 3 | 13 | | 0.127592 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | 1201 | 0.229897 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | 2356 | 0.229897 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.845933 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.214498 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.214498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.032460
Printed all double excitations greater than 0.197348
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= 0.351377
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347246 9.449054
2 0.352107 9.581316
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= 0.352107
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347245 9.449017
2 0.352105 9.581267
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.805966231860779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0366 %
Double Excitation Contribution : 6.9634 %
||T1||/||T2|| : 3.6553
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 | | -0.658849 |
| 3 2 | 1 1 | 19 | | 0.658849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090802 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090802 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090802 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5813 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2567 %
Double Excitation Contribution : 9.7433 %
||T1||/||T2|| : 3.0436
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 | | 0.650091 |
| 3 2 | 1 1 | 19 | | 0.650091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.099121 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.109044 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.097113 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.109044 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.097113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.190007
Printed all double excitations greater than 0.062429
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347245
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347254 9.449264
Converged root to diff. -0.000009 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.810817254140971
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0366 %
Double Excitation Contribution : 6.9634 %
||T1||/||T2|| : 3.6553
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 | | -0.658849 |
| 3 2 | 1 1 | 19 | | 0.658849 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090802 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090802 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090802 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192911
Printed all double excitations greater than 0.052776
*******************************************************************************
--------------------------
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= 0.671427
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3214885193 8.7481476167
2 0.3396572238 9.2425432174
3 0.5725375340 15.5795388128
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.836582800229593
@@ 4 2 -112.818414095655555
@@ 4 3 -112.585533785470233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2894 %
Double Excitation Contribution (+/-): 0.1998 % / 1.5108 %
||T1||/||T2|| : 7.5801
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 | | 0.674434 |
| 3 2 | 1 1 | 19 | | 0.674434 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044559 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.034070 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044559 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.034070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198282
Printed all double excitations greater than 0.026158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3687 %
Double Excitation Contribution (+/-): 0.2275 % / 2.4038 %
||T1||/||T2|| : 6.0831
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 | | -0.674274 |
| 3 2 | 1 1 | 19 | | 0.674274 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.054942 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.054530 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.037323 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.054530 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197351
Printed all double excitations greater than 0.032442
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5795 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1550 %
Double Excitation Contribution (+/-): 7.9794 % / 88.8656 %
||T1||/||T2|| : 0.1805
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 | | -0.119535 |
| 3 2 | 1 1 | 19 | | 0.119535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.233546 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.248510 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.233546 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.785943 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.218011 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.218011 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.035525
Printed all double excitations greater than 0.196820
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= 0.572538
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321557 8.750005
2 0.339912 9.249474
3 0.575982 15.673277
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= 0.575982
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321563 8.750170
2 0.339915 9.249560
3 0.575867 15.670137
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= 0.575867
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321563 8.750164
2 0.339915 9.249557
3 0.575871 15.670243
Converged root to diff. -0.000004 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.582200480896631
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3140 %
Double Excitation Contribution (+/-): 0.1989 % / 1.4870 %
||T1||/||T2|| : 7.6363
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 | | 0.674500 |
| 3 2 | 1 1 | 19 | | 0.674500 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.044010 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.033565 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.044010 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.033565 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025969
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2496 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4077 %
Double Excitation Contribution (+/-): 0.2261 % / 2.3662 %
||T1||/||T2|| : 6.1299
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 | | -0.674401 |
| 3 2 | 1 1 | 19 | | 0.674401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.054241 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053968 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.036867 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.053968 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032201
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6702 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0614 %
Double Excitation Contribution (+/-): 7.9463 % / 88.9923 %
||T1||/||T2|| : 0.1777
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 | | -0.117820 |
| 3 2 | 1 1 | 19 | | 0.117820 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 2 | 31 16 | (-) 1201 | -0.232208 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.247935 |
| 3 2 1 1 | 1 1 2 3 | 16 31 | (-) 2356 | -0.232208 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.786898 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.218966 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.218966 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.034994
Printed all double excitations greater than 0.196915
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= 0.339915
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321744 8.755095
2 0.340467 9.264571
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= 0.340467
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321745 8.755115
2 0.340467 9.264583
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 -112.817604145401120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3624 %
Double Excitation Contribution (+/-): 0.1972 % / 1.4404 %
||T1||/||T2|| : 7.7502
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 | | 0.674649 |
| 3 2 | 1 1 | 19 | | 0.674649 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042914 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032596 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042914 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4852 %
Double Excitation Contribution (+/-): 0.2234 % / 2.2914 %
||T1||/||T2|| : 6.2261
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 | | -0.674658 |
| 3 2 | 1 1 | 19 | | 0.674658 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.052837 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052813 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.036003 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.052813 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.036003 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197469
Printed all double excitations greater than 0.031716
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321745
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321766 8.755691
Converged root to diff. -0.000021 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.836305590069301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3652 %
Double Excitation Contribution (+/-): 0.1969 % / 1.4379 %
||T1||/||T2|| : 7.7569
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 | | 0.674663 |
| 3 2 | 1 1 | 19 | | 0.674663 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042858 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032545 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.042858 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198358
Printed all double excitations greater than 0.025572
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7737624957
Total MP2 energy: -113.1364450542
Total CC2 energy: -113.1460110301
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3712626 | 10.10257 | 81482.732 | 96.34 |
| ^1A1 | 2 | 0.4787209 | 13.02666 | 105067.092 | 94.37 |
| ^1A1 | 3 | 0.5355920 | 14.57420 | 117548.866 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3010131 | 8.19098 | 66064.740 | 99.04 |
| ^3A1 | 2 | 0.3321446 | 9.03811 | 72897.317 | 98.90 |
| ^3A1 | 3 | 0.4832584 | 13.15013 | 106062.960 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3102847 | 8.44328 | 68099.626 | 95.93 |
| ^1B1 | 2 | 0.5060211 | 13.76954 | 111058.802 | 92.45 |
| ^1B1 | 3 | 0.5898303 | 16.05010 | 129452.789 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2298279 | 6.25394 | 50441.393 | 99.24 |
| ^3B1 | 2 | 0.4420602 | 12.02907 | 97021.004 | 97.99 |
| ^3B1 | 3 | 0.5706636 | 15.52855 | 125246.192 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3102847 | 8.44328 | 68099.626 | 95.93 |
| ^1B2 | 2 | 0.5060211 | 13.76954 | 111058.802 | 92.45 |
| ^1B2 | 3 | 0.5898303 | 16.05010 | 129452.789 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2298279 | 6.25394 | 50441.393 | 99.24 |
| ^3B2 | 2 | 0.4420602 | 12.02907 | 97021.004 | 97.99 |
| ^3B2 | 3 | 0.5706636 | 15.52855 | 125246.192 | 98.60 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3594384 | 9.78082 | 78887.605 | 95.93 |
| ^1A2 | 2 | 0.3712623 | 10.10256 | 81482.661 | 95.22 |
| ^1A2 | 3 | 0.7077535 | 19.25895 | 155333.935 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3321430 | 9.03807 | 72896.954 | 98.90 |
| ^3A2 | 2 | 0.3581413 | 9.74552 | 78602.935 | 98.64 |
| ^3A2 | 3 | 0.7048853 | 19.18090 | 154704.439 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7747483819
2 ^1A1 -112.6672901291
3 ^1A1 -112.6104189838
1 ^3A1 -112.8449979244
2 ^3A1 -112.8138664101
3 ^3A1 -112.6627526218
1 ^1B1 -112.8357262991
2 ^1B1 -112.6399898913
3 ^1B1 -112.5561807181
1 ^3B1 -112.9161831308
2 ^3B1 -112.7039508051
3 ^3B1 -112.5753473855
1 ^1B2 -112.8357262991
2 ^1B2 -112.6399898913
3 ^1B2 -112.5561807181
1 ^3B2 -112.9161831308
2 ^3B2 -112.7039508051
3 ^3B2 -112.5753473855
1 ^1A2 -112.7865726511
2 ^1A2 -112.7747487042
3 ^1A2 -112.4382575410
1 ^3A2 -112.8138680640
2 ^3A2 -112.7878697012
3 ^3A2 -112.4411257325
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1460110301
Total CCSD energy: -113.1377863635
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3517250 | 9.57093 | 77194.722 | 94.13 |
| ^1A1 | 2 | 0.4878071 | 13.27391 | 107061.272 | 93.24 |
| ^1A1 | 3 | 0.5416202 | 14.73823 | 118871.887 | 93.43 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2858421 | 7.77816 | 62735.083 | 98.94 |
| ^3A1 | 2 | 0.3186401 | 8.67064 | 69933.412 | 98.71 |
| ^3A1 | 3 | 0.4849919 | 13.19730 | 106443.420 | 98.32 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3081237 | 8.38447 | 67625.329 | 94.60 |
| ^1B1 | 2 | 0.5006354 | 13.62298 | 109876.761 | 85.79 |
| ^1B1 | 3 | 0.5845582 | 15.90664 | 128295.685 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2271783 | 6.18184 | 49859.874 | 98.99 |
| ^3B1 | 2 | 0.4429278 | 12.05268 | 97211.415 | 97.84 |
| ^3B1 | 3 | 0.5644597 | 15.35973 | 123884.583 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3081237 | 8.38447 | 67625.329 | 94.60 |
| ^1B2 | 2 | 0.5006354 | 13.62298 | 109876.761 | 85.79 |
| ^1B2 | 3 | 0.5845582 | 15.90664 | 128295.685 | 94.20 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2271783 | 6.18184 | 49859.874 | 98.99 |
| ^3B2 | 2 | 0.4429278 | 12.05268 | 97211.415 | 97.84 |
| ^3B2 | 3 | 0.5644597 | 15.35973 | 123884.583 | 98.42 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3464968 | 9.42866 | 76047.264 | 94.56 |
| ^1A2 | 2 | 0.3517242 | 9.57090 | 77194.533 | 92.13 |
| ^1A2 | 3 | 0.7018149 | 19.09735 | 154030.562 | 91.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3186415 | 8.67068 | 69933.717 | 98.71 |
| ^3A2 | 2 | 0.3398176 | 9.24691 | 74581.352 | 98.02 |
| ^3A2 | 3 | 0.6714272 | 18.27046 | 147361.239 | 1.95 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.7860613289
2 ^1A1 -112.6499793103
3 ^1A1 -112.5961661888
1 ^3A1 -112.8519442906
2 ^3A1 -112.8191462881
3 ^3A1 -112.6527944536
1 ^1B1 -112.8296626881
2 ^1B1 -112.6371510006
3 ^1B1 -112.5532282047
1 ^3B1 -112.9106080603
2 ^3B1 -112.6948585622
3 ^3B1 -112.5733266673
1 ^1B2 -112.8296626881
2 ^1B2 -112.6371510006
3 ^1B2 -112.5532282047
1 ^3B2 -112.9106080603
2 ^3B2 -112.6948585622
3 ^3B2 -112.5733266673
1 ^1A2 -112.7912895320
2 ^1A2 -112.7860621887
3 ^1A2 -112.4359714766
1 ^3A2 -112.8191449024
2 ^3A2 -112.7979687184
3 ^3A2 -112.4663591515
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1377863635
Total CC3 energy: -113.1580713195
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3521066 | 9.58131 | 77278.462 | 92.83 |
| ^1A1 | 2 | 0.4807340 | 13.08144 | 105508.906 | 90.88 |
| ^1A1 | 3 | 0.5322912 | 14.48438 | 116824.411 | 91.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2905683 | 7.90677 | 63772.365 | 98.68 |
| ^3A1 | 2 | 0.3217608 | 8.75556 | 70618.329 | 98.37 |
| ^3A1 | 3 | 0.4751780 | 12.93025 | 104289.515 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3048631 | 8.29575 | 66909.716 | 93.18 |
| ^1B1 | 2 | 0.4867460 | 13.24503 | 106828.395 | 75.10 |
| ^1B1 | 3 | 0.5836361 | 15.88155 | 128093.318 | 92.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2250955 | 6.12516 | 49402.761 | 98.71 |
| ^3B1 | 2 | 0.4395826 | 11.96165 | 96477.224 | 96.17 |
| ^3B1 | 3 | 0.5469438 | 14.88310 | 120040.296 | 19.05 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3048631 | 8.29575 | 66909.716 | 93.18 |
| ^1B2 | 2 | 0.4867460 | 13.24503 | 106828.395 | 75.10 |
| ^1B2 | 3 | 0.5836361 | 15.88155 | 128093.318 | 92.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2250955 | 6.12516 | 49402.761 | 98.71 |
| ^3B2 | 2 | 0.4395826 | 11.96165 | 96477.224 | 96.17 |
| ^3B2 | 3 | 0.5469438 | 14.88310 | 120040.296 | 19.05 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3472541 | 9.44926 | 76213.457 | 93.04 |
| ^1A2 | 2 | 0.3521051 | 9.58127 | 77278.134 | 90.26 |
| ^1A2 | 3 | 0.6177165 | 16.80892 | 135573.091 | 2.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3217657 | 8.75569 | 70619.414 | 98.37 |
| ^3A2 | 2 | 0.3404672 | 9.26458 | 74723.907 | 97.49 |
| ^3A2 | 3 | 0.5758708 | 15.67024 | 126389.039 | 3.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8059647351
2 ^1A1 -112.6773373669
3 ^1A1 -112.6257801335
1 ^3A1 -112.8675030397
2 ^3A1 -112.8363105346
3 ^3A1 -112.6828933214
1 ^1B1 -112.8532082187
2 ^1B1 -112.6713253333
3 ^1B1 -112.5744352153
1 ^3B1 -112.9329757744
2 ^3B1 -112.7184887364
3 ^3B1 -112.6111274832
1 ^1B2 -112.8532082187
2 ^1B2 -112.6713253333
3 ^1B2 -112.5744352153
1 ^3B2 -112.9329757744
2 ^3B2 -112.7184887364
3 ^3B2 -112.6111274832
1 ^1A2 -112.8108172541
2 ^1A2 -112.8059662319
3 ^1A2 -112.5403548595
1 ^3A2 -112.8363055901
2 ^3A2 -112.8176041454
3 ^3A2 -112.5822004809
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14704.882 1524.708
Date and time (Linux) : Wed Oct 9 15:44:14 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 5 minutes 6 seconds
Total wall time used in DALTON: 25 minutes 25 seconds
Date and time (Linux) : Wed Oct 9 15:44:14 2019
Host name : nazare087.cluster
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