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BSE-PES/Data/diatomics/CO/TZ/co_co-22.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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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 14:41:57 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
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
*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 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.23 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 14:41:57 2019
Host name : nazare078.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
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -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 : 0.391 0.080
.-----------------------------------.
| --- 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 14:41:57 2019
Host name : nazare078.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 : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:57 2019
Host name : nazare078.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 *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.1651656759643174
Iter. 1: Coupled cluster CC2 energy : -113.1644687948229375
Iter. 2: Coupled cluster CC2 energy : -113.1723111483143072
Iter. 3: Coupled cluster CC2 energy : -113.1752224884901068
Iter. 4: Coupled cluster CC2 energy : -113.1749809798179314
Iter. 5: Coupled cluster CC2 energy : -113.1749363570270503
Iter. 6: Coupled cluster CC2 energy : -113.1749496210479862
Iter. 7: Coupled cluster CC2 energy : -113.1749497584607695
Iter. 8: Coupled cluster CC2 energy : -113.1749492071241860
Iter. 9: Coupled cluster CC2 energy : -113.1749491914288086
Iter. 10: Coupled cluster CC2 energy : -113.1749491935066914
CC2 energy converged to within 0.10D-07 is -113.174949193507
Final 2-norm of the CC vector function: 8.35946984D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7737624957
Total MP2 energy: -113.1651656760
Total CC2 energy: -113.1749491935
+--------------------------------------------+
! 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: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3711512739 10.0995399135
2 0.4787450873 13.0273165080
3 0.5357752921 14.5791873241
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.803797919630568
@@ 1 2 -112.696204106249027
@@ 1 3 -112.639173901385945
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3340 %
Double Excitation Contribution : 3.6660 %
||T1||/||T2|| : 5.1262
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 | 136 | | -0.672855 |
| 3 3 | 1 1 | 151 | | 0.672855 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.070596 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.070596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.196300
Printed all double excitations greater than 0.038294
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3595 %
Double Excitation Contribution : 5.6405 %
||T1||/||T2|| : 4.0901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.528306 |
| 2 2 | 1 1 | 136 | | 0.548217 |
| 3 3 | 1 1 | 151 | | 0.548217 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.068440 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.112670 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.068440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.194278
Printed all double excitations greater than 0.047499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3325 %
Double Excitation Contribution : 4.6675 %
||T1||/||T2|| : 4.5194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.775119 |
| 1 1 | 2 5 | 110 | | 0.296604 |
| 2 2 | 1 1 | 136 | | -0.335661 |
| 3 3 | 1 1 | 151 | | -0.335661 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.051044 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.051044 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.043896 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.072207 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.043896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.195277
Printed all double excitations greater than 0.043209
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.151
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3008127792 8.1855321109
2 0.3319865629 9.0338139165
3 0.4836393598 13.1604964381
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.874136414275739
@@ 1 2 -112.842962630573567
@@ 1 3 -112.691309833725327
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0357 %
Double Excitation Contribution (+/-): 0.4863 % / 0.4780 %
||T1||/||T2|| : 10.1343
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 | 136 | | 0.672856 |
| 3 3 | 1 1 | 151 | | 0.672856 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.199033
Printed all double excitations greater than 0.019639
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8984 %
Double Excitation Contribution (+/-): 0.2348 % / 0.8668 %
||T1||/||T2|| : 9.4750
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 | 136 | | 0.676750 |
| 3 3 | 1 1 | 151 | | -0.676750 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.055168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.1605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7269 %
Double Excitation Contribution (+/-): 0.3915 % / 0.8816 %
||T1||/||T2|| : 8.8060
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963371 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.023130 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.024014 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.028609 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023752 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.024163 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.028609 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023752 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.024163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9660
Printed all single excitations greater than 0.198723
Printed all double excitations greater than 0.022567
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098507482 8.4314677558
2 0.5046245875 13.7315335323
3 0.5903035295 16.0629761410
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.865098445350469
@@ 2 2 -112.670324606003817
@@ 2 3 -112.584645664032422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9271 %
Double Excitation Contribution : 4.0729 %
||T1||/||T2|| : 4.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.935530 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080652 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.066126 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.047229 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.043683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4510 %
Double Excitation Contribution : 7.5490 %
||T1||/||T2|| : 3.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.914359 |
| 2 1 | 1 5 | 61 | | 0.200699 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.092945 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.081487 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.088692 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.113374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192303
Printed all double excitations greater than 0.054951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution : 4.6640 %
||T1||/||T2|| : 4.5212
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 | 76 | | 0.957402 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.102971 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.062661 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.083619 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.051394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295278006 6.2457691690
2 0.4412456419 12.0069046920
3 0.5711808832 15.5426224656
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.945421392906653
@@ 2 2 -112.733703551631663
@@ 2 3 -112.603768310327709
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.2099 % / 0.5532 %
||T1||/||T2|| : 11.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955907 |
| 2 1 | 2 5 | 62 | | -0.256273 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.017482 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023323 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.020601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.5804 % / 1.4299 %
||T1||/||T2|| : 6.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.950303 |
| 2 1 | 2 4 | 47 | | -0.244145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042838 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.039948 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.046316 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.034861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.4172 % / 0.9894 %
||T1||/||T2|| : 8.3722
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 | 76 | | 0.950215 |
| 2 1 | 2 5 | 62 | | 0.233823 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.045002 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026465 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.034377 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040247 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | (-) 12528 | -0.024949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3098507482 8.4314677558
2 0.5046245875 13.7315335323
3 0.5903035295 16.0629761410
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.865098445350469
@@ 3 2 -112.670324606003817
@@ 3 3 -112.584645664032422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9271 %
Double Excitation Contribution : 4.0729 %
||T1||/||T2|| : 4.8531
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.935530 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.066126 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080652 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.043683 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.047229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.195885
Printed all double excitations greater than 0.040363
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4510 %
Double Excitation Contribution : 7.5490 %
||T1||/||T2|| : 3.4995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.914359 |
| 3 1 | 1 5 | 61 | | 0.200699 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.081487 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.092945 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113374 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.088692 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.192303
Printed all double excitations greater than 0.054951
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution : 4.6640 %
||T1||/||T2|| : 4.5212
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 | 82 | | 0.957402 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.083619 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.051394 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.102971 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.062661 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043192
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2295278006 6.2457691690
2 0.4412456419 12.0069046920
3 0.5711808832 15.5426224656
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.945421392906653
@@ 3 2 -112.733703551631663
@@ 3 3 -112.603768310327723
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2368 %
Double Excitation Contribution (+/-): 0.2099 % / 0.5532 %
||T1||/||T2|| : 11.4031
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955907 |
| 3 1 | 2 5 | 62 | | -0.256273 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023323 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.017482 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.020601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9903
Printed all single excitations greater than 0.199235
Printed all double excitations greater than 0.017472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9897 %
Double Excitation Contribution (+/-): 0.5804 % / 1.4299 %
||T1||/||T2|| : 6.9816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.950303 |
| 3 1 | 2 4 | 47 | | -0.244145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.046316 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042838 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.034861 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.039948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.197979
Printed all double excitations greater than 0.028357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5934 %
Double Excitation Contribution (+/-): 0.4172 % / 0.9894 %
||T1||/||T2|| : 8.3722
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 | 82 | | 0.950215 |
| 3 1 | 2 5 | 62 | | 0.233823 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040247 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | (-) 13503 | -0.024949 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.045002 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026465 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.034377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.198588
Printed all double excitations greater than 0.023720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3593093112 9.7773037183
2 0.3711509378 10.0995307677
3 0.7078909434 19.2626924398
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.815639882267632
@@ 4 2 -112.803798255729518
@@ 4 3 -112.467058250099740
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9227 %
Double Excitation Contribution : 4.0773 %
||T1||/||T2|| : 4.8503
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 | 46 | | -0.669737 |
| 3 2 | 1 1 | 31 | | 0.669745 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.062780 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.062779 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.062779 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.062780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9554
Printed all single excitations greater than 0.195880
Printed all double excitations greater than 0.040385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2110 %
Double Excitation Contribution : 4.7890 %
||T1||/||T2|| : 4.4588
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 | 46 | | 0.668926 |
| 3 2 | 1 1 | 31 | | 0.668918 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.067117 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.067118 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.073246 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.073245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.195152
Printed all double excitations greater than 0.043767
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.2627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7777 %
Double Excitation Contribution : 6.2223 %
||T1||/||T2|| : 3.8822
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 | 47 | | 0.664296 |
| 3 2 | 2 1 | 32 | | 0.664231 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.086928 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.086920 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.083142 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.083149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.193678
Printed all double excitations greater than 0.049889
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3319849290 9.0337694551
2 0.3579714393 9.7408983707
3 0.7050250647 19.1847079126
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.842964264499969
@@ 4 2 -112.816977754218797
@@ 4 3 -112.469924128829689
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.0338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8983 %
Double Excitation Contribution (+/-): 0.2348 % / 0.8669 %
||T1||/||T2|| : 9.4747
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 | 46 | | 0.676758 |
| 3 2 | 1 1 | 31 | | 0.676739 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026050 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026054 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.029120 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.029115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.198895
Printed all double excitations greater than 0.020992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6329 %
Double Excitation Contribution (+/-): 0.2668 % / 1.1002 %
||T1||/||T2|| : 8.4941
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 | 46 | | -0.679269 |
| 3 2 | 1 1 | 31 | | 0.679285 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.028682 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.028685 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.034886 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.034881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.198628
Printed all double excitations greater than 0.023384
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1847 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0978 %
Double Excitation Contribution (+/-): 0.4726 % / 1.4296 %
||T1||/||T2|| : 7.1812
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 | 47 | | 0.678262 |
| 3 2 | 2 1 | 32 | | 0.678214 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.028434 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.041990 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.041986 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.040022 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.028437 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.040026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.198089
Printed all double excitations greater than 0.027584
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1749491935066914
Iter. 1: Coupled cluster CCSD energy : -113.1546643621429524
Iter. 2: Coupled cluster CCSD energy : -113.1640321419584154
Iter. 3: Coupled cluster CCSD energy : -113.1666139915240024
Iter. 4: Coupled cluster CCSD energy : -113.1667155728142689
Iter. 5: Coupled cluster CCSD energy : -113.1667476986041549
Iter. 6: Coupled cluster CCSD energy : -113.1667200829056128
Iter. 7: Coupled cluster CCSD energy : -113.1667117650833063
Iter. 8: Coupled cluster CCSD energy : -113.1667100770270622
Iter. 9: Coupled cluster CCSD energy : -113.1667092950893334
Iter. 10: Coupled cluster CCSD energy : -113.1667092995260617
CCSD energy converged to within 0.10D-07 is -113.166709299526
Final 2-norm of the CC vector function: 2.10022823D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1749491935
Total CCSD energy: -113.1667092995
+--------------------------------------------+
! 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: 27462
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 0.3517106502 9.5705336338
2 0.4880863145 13.2815042308
3 0.5419986187 14.7485326550
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.814998649307071
@@ 1 2 -112.678622985052556
@@ 1 3 -112.624710680816207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1687 %
Double Excitation Contribution : 5.8313 %
||T1||/||T2|| : 4.0186
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 | 136 | | -0.663361 |
| 3 3 | 1 1 | 151 | | 0.663361 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.091600 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.053918 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.091600 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.053918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2874 %
Double Excitation Contribution : 6.7126 %
||T1||/||T2|| : 3.7279
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.600835 |
| 2 2 | 1 1 | 136 | | 0.505569 |
| 3 3 | 1 1 | 151 | | 0.505569 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052399 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052399 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.070116 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.076888 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.070116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9452
Printed all single excitations greater than 0.193171
Printed all double excitations greater than 0.051817
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4906 %
Double Excitation Contribution : 6.5094 %
||T1||/||T2|| : 3.7898
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.678481 |
| 1 1 | 2 5 | 110 | | 0.360274 |
| 2 2 | 1 1 | 136 | | -0.386092 |
| 3 3 | 1 1 | 151 | | -0.386092 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.057270 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.061652 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.057270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9480
Printed all single excitations greater than 0.193381
Printed all double excitations greater than 0.051027
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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 0.2855908502 7.7713223527
2 0.3184427335 8.6652675696
3 0.4854372082 13.2094183833
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.881118449287698
@@ 1 2 -112.848266566045183
@@ 1 3 -112.681272091282025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9412 %
Double Excitation Contribution (+/-): 0.4703 % / 0.5885 %
||T1||/||T2|| : 9.6669
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 | 136 | | 0.671713 |
| 3 3 | 1 1 | 151 | | 0.671713 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.046092 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.198938
Printed all double excitations greater than 0.020579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7156 %
Double Excitation Contribution (+/-): 0.1742 % / 1.1102 %
||T1||/||T2|| : 8.7667
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 | 136 | | 0.675130 |
| 3 3 | 1 1 | 151 | | -0.675130 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.062017 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3282 %
Double Excitation Contribution (+/-): 0.2915 % / 1.3804 %
||T1||/||T2|| : 7.6691
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963780 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.027144 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.028497 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026780 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.034792 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031887 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026780 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.034792 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031887 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.027847 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.027847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.198321
Printed all double excitations greater than 0.025860
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.3077861635 8.3752875494
2 0.4999411207 13.6040899177
3 0.5851651333 15.9231532678
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.858923136029532
@@ 2 2 -112.666768178826203
@@ 2 3 -112.581544166251504
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6415 %
Double Excitation Contribution : 5.3585 %
||T1||/||T2|| : 4.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932097 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.087345 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058609 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061635 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.070325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1185 %
Double Excitation Contribution : 13.8815 %
||T1||/||T2|| : 2.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.886871 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.119919 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.231359 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.116156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.185600
Printed all double excitations greater than 0.074516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2466 %
Double Excitation Contribution : 5.7534 %
||T1||/||T2|| : 4.0473
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 | 76 | | 0.956433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049054 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.113853 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069922 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.070853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194161
Printed all double excitations greater than 0.047973
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2267634985 6.1705486823
2 0.4423078128 12.0358078341
3 0.5650993635 15.3771358966
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.939945801031115
@@ 2 2 -112.724401486693665
@@ 2 3 -112.601609936041015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.1729 % / 0.8318 %
||T1||/||T2|| : 9.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.952891 |
| 2 1 | 2 5 | 62 | | -0.261975 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025060 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.029782 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020871 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8619 %
Double Excitation Contribution (+/-): 0.3617 % / 1.7764 %
||T1||/||T2|| : 6.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.947161 |
| 2 1 | 2 4 | 47 | | -0.244964 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041486 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038343 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.054141 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.036524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4311 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2835 %
||T1||/||T2|| : 7.9209
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 | 76 | | 0.963390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026933 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.051782 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.029294 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.036354 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025051
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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 0.3077861635 8.3752875494
2 0.4999411207 13.6040899177
3 0.5851651333 15.9231532678
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.858923136029546
@@ 3 2 -112.666768178826231
@@ 3 3 -112.581544166251490
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6415 %
Double Excitation Contribution : 5.3585 %
||T1||/||T2|| : 4.2026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932097 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058609 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.087345 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.070325 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.061635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.194568
Printed all double excitations greater than 0.046297
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6041 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.1185 %
Double Excitation Contribution : 13.8815 %
||T1||/||T2|| : 2.4908
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.886871 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.231359 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.119919 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.116156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9316
Printed all single excitations greater than 0.185600
Printed all double excitations greater than 0.074516
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2466 %
Double Excitation Contribution : 5.7534 %
||T1||/||T2|| : 4.0473
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 | 82 | | 0.956433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.049054 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.070853 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.113853 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069922 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.194161
Printed all double excitations greater than 0.047973
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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 0.2267634985 6.1705486823
2 0.4423078128 12.0358078340
3 0.5650993635 15.3771358966
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.939945801031143
@@ 3 2 -112.724401486693694
@@ 3 3 -112.601609936040987
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9953 %
Double Excitation Contribution (+/-): 0.1729 % / 0.8318 %
||T1||/||T2|| : 9.9264
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.952891 |
| 3 1 | 2 5 | 62 | | -0.261975 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025060 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.020871 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.029782 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.026415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.198993
Printed all double excitations greater than 0.020047
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8619 %
Double Excitation Contribution (+/-): 0.3617 % / 1.7764 %
||T1||/||T2|| : 6.7654
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.947161 |
| 3 1 | 2 4 | 47 | | -0.244964 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038343 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041486 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.054141 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.036524 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197850
Printed all double excitations greater than 0.029245
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3771 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4311 %
Double Excitation Contribution (+/-): 0.2853 % / 1.2835 %
||T1||/||T2|| : 7.9209
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 | 82 | | 0.963390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026933 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.036354 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.051782 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.029294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9663
Printed all single excitations greater than 0.198425
Printed all double excitations greater than 0.025051
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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 0.3463661462 9.4251022802
2 0.3517097530 9.5705092186
3 0.7022183140 19.1083323404
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.820343153374978
@@ 4 2 -112.814999546552656
@@ 4 3 -112.464490985568744
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5901 %
Double Excitation Contribution : 5.4099 %
||T1||/||T2|| : 4.1815
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 | 46 | | -0.663770 |
| 3 2 | 1 1 | 31 | | 0.663770 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.075771 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.075771 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.075771 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.075771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9509
Printed all single excitations greater than 0.194515
Printed all double excitations greater than 0.046518
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5705 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1889 %
Double Excitation Contribution : 7.8111 %
||T1||/||T2|| : 3.4354
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 | 46 | | 0.656356 |
| 3 2 | 1 1 | 31 | | 0.656356 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.081275 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085406 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.085406 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.095872 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.095872 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192030
Printed all double excitations greater than 0.055897
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5537 %
Double Excitation Contribution : 8.4463 %
||T1||/||T2|| : 3.2923
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 | 47 | | 0.652528 |
| 3 2 | 2 1 | 32 | | 0.652521 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.087784 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.087783 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.073960 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.073960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9370
Printed all single excitations greater than 0.191367
Printed all double excitations greater than 0.058125
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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 0.3184442384 8.6653085208
2 0.3397442403 9.2449110560
3 0.6744560726 18.3528833230
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.848265061118411
@@ 4 2 -112.826965059221806
@@ 4 3 -112.492253226971172
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.6653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7156 %
Double Excitation Contribution (+/-): 0.1742 % / 1.1102 %
||T1||/||T2|| : 8.7668
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 | 46 | | 0.675126 |
| 3 2 | 1 1 | 31 | | 0.675126 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.026864 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.026864 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035156 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198711
Printed all double excitations greater than 0.022666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2449 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0344 %
Double Excitation Contribution (+/-): 0.1900 % / 1.7757 %
||T1||/||T2|| : 7.0622
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 | 46 | | -0.675870 |
| 3 2 | 1 1 | 31 | | 0.675870 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.042039 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031303 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.031303 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.045287 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.045287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.198025
Printed all double excitations greater than 0.028040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.9216 %
Double Excitation Contribution (+/-): 6.7889 % / 91.2895 %
||T1||/||T2|| : 0.1400
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 | 46 | | -0.094735 |
| 3 2 | 1 1 | 31 | | 0.094735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.227073 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.815494 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.236289 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.236289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9199
Printed all single excitations greater than 0.027724
Printed all double excitations greater than 0.198069
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1667092995260617
Iter. 1: Coupled cluster CC3 energy : -113.1882006026308005
Iter. 2: Coupled cluster CC3 energy : -113.1865285681121094
Iter. 3: Coupled cluster CC3 energy : -113.1871908657186765
Iter. 4: Coupled cluster CC3 energy : -113.1874280884496073
Iter. 5: Coupled cluster CC3 energy : -113.1874132512282785
Iter. 6: Coupled cluster CC3 energy : -113.1874196756957645
Iter. 7: Coupled cluster CC3 energy : -113.1874215355328914
Iter. 8: Coupled cluster CC3 energy : -113.1874214605427369
Iter. 9: Coupled cluster CC3 energy : -113.1874214475065088
Iter. 10: Coupled cluster CC3 energy : -113.1874214494837787
CC3 energy converged to within 0.10D-07 is -113.187421449484
Final 2-norm of the CC vector function: 5.40126405D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1667092995
Total CC3 energy: -113.1874214495
+--------------------------------------------+
! 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: 27462
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= 0.541999
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3515032480 9.5648899322
2 0.4806677365 13.0796344544
3 0.5323557746 14.4861375182
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.835918201491680
@@ 1 2 -112.706753713013597
@@ 1 3 -112.655065674914184
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6794 %
Double Excitation Contribution : 7.3206 %
||T1||/||T2|| : 3.5581
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 | 136 | | -0.658561 |
| 3 3 | 1 1 | 151 | | 0.658561 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.106122 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063637 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106122 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.192540
Printed all double excitations greater than 0.054113
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0796 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7838 %
Double Excitation Contribution : 9.2162 %
||T1||/||T2|| : 3.1385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.640985 |
| 2 2 | 1 1 | 136 | | 0.470196 |
| 3 3 | 1 1 | 151 | | 0.470196 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.064300 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.064300 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083822 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097228 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.190561
Printed all double excitations greater than 0.060716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0374 %
Double Excitation Contribution : 8.9626 %
||T1||/||T2|| : 3.1871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.665367 |
| 1 1 | 2 5 | 110 | | 0.377127 |
| 2 2 | 1 1 | 136 | | -0.376583 |
| 3 3 | 1 1 | 151 | | -0.376583 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.072340 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.081470 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9411
Printed all single excitations greater than 0.190827
Printed all double excitations greater than 0.059875
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= 0.532356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351530 9.565631
2 0.480692 13.080302
3 0.532385 14.486931
Converged root to diff. -0.000029 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.655036503348242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6851 %
Double Excitation Contribution : 7.3149 %
||T1||/||T2|| : 3.5596
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 | 136 | | -0.658581 |
| 3 3 | 1 1 | 151 | | 0.658581 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.106067 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063600 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.106067 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063600 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054092
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7957 %
Double Excitation Contribution : 9.2043 %
||T1||/||T2|| : 3.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.640442 |
| 2 2 | 1 1 | 136 | | 0.470583 |
| 3 3 | 1 1 | 151 | | 0.470583 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.064230 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.064230 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083777 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.097101 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.190574
Printed all double excitations greater than 0.060677
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0510 %
Double Excitation Contribution : 8.9490 %
||T1||/||T2|| : 3.1897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.665792 |
| 1 1 | 2 5 | 110 | | 0.377070 |
| 2 2 | 1 1 | 136 | | -0.376352 |
| 3 3 | 1 1 | 151 | | -0.376352 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.072204 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.081245 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.072204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.190841
Printed all double excitations greater than 0.059830
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= 0.480692
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351672 9.569495
2 0.480820 13.083768
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= 0.480820
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351672 9.569491
2 0.480819 13.083764
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 -112.706601956402665
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5695 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7274 %
Double Excitation Contribution : 7.2726 %
||T1||/||T2|| : 3.5707
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 | 136 | | -0.658728 |
| 3 3 | 1 1 | 151 | | 0.658728 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.105606 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.063310 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.105606 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.063310 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9477
Printed all single excitations greater than 0.192590
Printed all double excitations greater than 0.053936
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.0838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8665 %
Double Excitation Contribution : 9.1335 %
||T1||/||T2|| : 3.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.637482 |
| 2 2 | 1 1 | 136 | | 0.472807 |
| 3 3 | 1 1 | 151 | | 0.472807 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.063817 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.063817 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083536 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.096480 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9407
Printed all single excitations greater than 0.190648
Printed all double excitations greater than 0.060443
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351672
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352016 9.578847
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.352016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.352016 9.578835
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 -112.835405713632667
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8217 %
Double Excitation Contribution : 7.1783 %
||T1||/||T2|| : 3.5959
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 | 136 | | -0.659061 |
| 3 3 | 1 1 | 151 | | 0.659061 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.104603 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.062701 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.104603 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.062701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.192688
Printed all double excitations greater than 0.053585
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
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= 0.485437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2903578727 7.9010396319
2 0.3214447343 8.7469561669
3 0.4753446798 12.9347867142
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.897063576801756
@@ 1 2 -112.865976715200148
@@ 1 3 -112.712076769683236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9010 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6496 %
Double Excitation Contribution (+/-): 0.6720 % / 0.6785 %
||T1||/||T2|| : 8.5470
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 | 136 | | 0.671428 |
| 3 3 | 1 1 | 151 | | 0.671428 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3341 %
Double Excitation Contribution (+/-): 0.1982 % / 1.4677 %
||T1||/||T2|| : 7.6829
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 | 136 | | 0.674368 |
| 3 3 | 1 1 | 151 | | -0.674368 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.076753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198327
Printed all double excitations greater than 0.025814
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution (+/-): 0.3537 % / 1.7805 %
||T1||/||T2|| : 6.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029943 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.030267 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030671 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.040344 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.037049 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030671 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.040344 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.037049 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034763 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
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= 0.475345
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290336 7.900431
2 0.321453 8.747178
3 0.475386 12.935902
Converged root to diff. -0.000041 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.712035781991332
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9004 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6496 %
Double Excitation Contribution (+/-): 0.6720 % / 0.6784 %
||T1||/||T2|| : 8.5470
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 | 136 | | 0.671428 |
| 3 3 | 1 1 | 151 | | 0.671428 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198645
Printed all double excitations greater than 0.023242
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7472 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3358 %
Double Excitation Contribution (+/-): 0.1981 % / 1.4662 %
||T1||/||T2|| : 7.6869
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 | 136 | | 0.674369 |
| 3 3 | 1 1 | 151 | | -0.674369 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.076687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198329
Printed all double excitations greater than 0.025801
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8658 %
Double Excitation Contribution (+/-): 0.3537 % / 1.7805 %
||T1||/||T2|| : 6.7717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963023 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.029943 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.030267 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.030671 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.040344 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.037049 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.030671 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.040344 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.037049 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034763 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197854
Printed all double excitations greater than 0.029218
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= 0.321453
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290328 7.900218
2 0.321578 8.750589
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= 0.321578
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290328 7.900225
2 0.321578 8.750593
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 -112.865843063182652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6746 %
Double Excitation Contribution (+/-): 0.6509 % / 0.6745 %
||T1||/||T2|| : 8.6284
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 | 136 | | 0.671489 |
| 3 3 | 1 1 | 151 | | 0.671489 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198670
Printed all double excitations greater than 0.023025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3663 %
Double Excitation Contribution (+/-): 0.1969 % / 1.4368 %
||T1||/||T2|| : 7.7594
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 | 136 | | 0.674456 |
| 3 3 | 1 1 | 151 | | -0.674456 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.075379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025564
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.290328
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.290328 7.900218
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 -112.897093754952294
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6789 %
Double Excitation Contribution (+/-): 0.6473 % / 0.6737 %
||T1||/||T2|| : 8.6428
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 | 136 | | 0.671502 |
| 3 3 | 1 1 | 151 | | 0.671502 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.057124 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.198675
Printed all double excitations greater than 0.022987
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.585165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031701651 8.2496798439
2 0.4850178865 13.1980080569
3 0.5841431784 15.8953444605
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.884251284371885
@@ 2 2 -112.702403563031780
@@ 2 3 -112.603278271105822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0186 %
Double Excitation Contribution : 6.9814 %
||T1||/||T2|| : 3.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928390 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105069 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073482 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066808 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.087061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7902 %
Double Excitation Contribution : 25.2098 %
||T1||/||T2|| : 1.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.827136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.103645 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170215 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.323338 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.175813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.172963
Printed all double excitations greater than 0.100419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0295 %
Double Excitation Contribution : 7.9705 %
||T1||/||T2|| : 3.3980
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 | 76 | | 0.945205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134705 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.075055 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.085715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056464
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= 0.584143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303175 8.249803
2 0.485026 13.198216
3 0.584143 15.895350
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.603278073062171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0187 %
Double Excitation Contribution : 6.9813 %
||T1||/||T2|| : 3.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105070 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.073483 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066807 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.087057 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7900 %
Double Excitation Contribution : 25.2100 %
||T1||/||T2|| : 1.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.827132 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.103642 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.170216 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.323340 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.175813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.172962
Printed all double excitations greater than 0.100419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0295 %
Double Excitation Contribution : 7.9705 %
||T1||/||T2|| : 3.3980
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 | 76 | | 0.945205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.134705 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.075055 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.085715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056464
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= 0.485026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303640 8.262474
2 0.485796 13.219186
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= 0.485796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303637 8.262389
2 0.485791 13.219046
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 -112.701630420599287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0827 %
Double Excitation Contribution : 6.9173 %
||T1||/||T2|| : 3.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.104277 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.072712 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066655 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.086639 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3248 %
Double Excitation Contribution : 24.6752 %
||T1||/||T2|| : 1.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.830021 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.100933 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.167858 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.320024 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.174043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.173580
Printed all double excitations greater than 0.099348
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304405 8.283271
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304402 8.283198
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 -112.883019517068860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1861 %
Double Excitation Contribution : 6.8139 %
||T1||/||T2|| : 3.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.928606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.103006 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071514 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066396 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.085948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.193066
Printed all double excitations greater than 0.052207
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.565099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231612293 6.0725259520
2 0.4385320487 11.9330640664
3 0.5459282143 14.8554623896
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.964260220157968
@@ 2 2 -112.748889400752191
@@ 2 3 -112.641493235213872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.2260 % / 1.0982 %
||T1||/||T2|| : 8.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.953842 |
| 2 1 | 2 5 | 62 | | -0.252689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030574 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038976 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.035339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution (+/-): 0.6759 % / 3.2873 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.937081 |
| 2 1 | 2 4 | 47 | | -0.243276 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059439 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041559 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057171 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.042067 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.085064 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.064110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2031 %
Double Excitation Contribution (+/-): 13.0091 % / 68.7879 %
||T1||/||T2|| : 0.4717
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 | 76 | | -0.194093 |
| 1 2 | 5 1 | 80 | | -0.089576 |
| 2 1 | 1 4 | 46 | | -0.192280 |
| 2 1 | 1 5 | 61 | | -0.173423 |
| 2 1 | 2 5 | 62 | | -0.206649 |
| 4 3 | 1 1 | 103 | | -0.089576 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.326613 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.447125 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.595856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.085330
Printed all double excitations greater than 0.180883
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= 0.545928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223256 6.075104
2 0.438579 11.934341
3 0.546379 14.867719
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= 0.546379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223254 6.075058
2 0.438582 11.934416
3 0.546369 14.867467
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 -112.641052089340221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6777 %
Double Excitation Contribution (+/-): 0.2256 % / 1.0967 %
||T1||/||T2|| : 8.6385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.953837 |
| 2 1 | 2 5 | 62 | | -0.252756 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030537 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038946 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0603 %
Double Excitation Contribution (+/-): 0.6708 % / 3.2689 %
||T1||/||T2|| : 4.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.937224 |
| 2 1 | 2 4 | 47 | | -0.243291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.059190 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.041321 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.056899 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.041834 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.084780 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.063878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4402 %
Double Excitation Contribution (+/-): 12.9669 % / 68.5928 %
||T1||/||T2|| : 0.4755
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 | 76 | | -0.198837 |
| 1 2 | 5 1 | 80 | | -0.089597 |
| 2 1 | 1 4 | 46 | | -0.191193 |
| 2 1 | 1 5 | 61 | | -0.173464 |
| 2 1 | 2 5 | 62 | | -0.208785 |
| 4 3 | 1 1 | 103 | | -0.089597 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.326064 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.446522 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.594880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.085884
Printed all double excitations greater than 0.180621
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= 0.438582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223764 6.088930
2 0.438844 11.941561
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= 0.438844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223763 6.088906
2 0.438846 11.941602
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 -112.748575643786594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6893 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0868 %
||T1||/||T2|| : 8.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.953809 |
| 2 1 | 2 5 | 62 | | -0.253144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030303 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038662 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.034968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1833 %
Double Excitation Contribution (+/-): 0.6460 % / 3.1707 %
||T1||/||T2|| : 5.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.937998 |
| 2 1 | 2 4 | 47 | | -0.243244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057937 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.040156 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.055546 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.040715 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.083065 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.062689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039073
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224654 6.113156
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224652 6.113090
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 -112.962769505013668
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7098 %
Double Excitation Contribution (+/-): 0.2207 % / 1.0695 %
||T1||/||T2|| : 8.7470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.953761 |
| 2 1 | 2 5 | 62 | | -0.253802 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029900 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.038201 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022717
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
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= 0.585165
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3031701651 8.2496798439
2 0.4850178865 13.1980080569
3 0.5841431784 15.8953444605
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.884251284371899
@@ 3 2 -112.702403563031780
@@ 3 3 -112.603278271105822
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0186 %
Double Excitation Contribution : 6.9814 %
||T1||/||T2|| : 3.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928390 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073482 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105069 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.087061 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052845
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1980 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7902 %
Double Excitation Contribution : 25.2098 %
||T1||/||T2|| : 1.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.827136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.103645 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.323338 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170215 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.175813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.172963
Printed all double excitations greater than 0.100419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0295 %
Double Excitation Contribution : 7.9705 %
||T1||/||T2|| : 3.3980
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 | 82 | | 0.945205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.085715 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134705 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.075055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056464
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= 0.584143
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303175 8.249803
2 0.485026 13.198216
3 0.584143 15.895350
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.603278073062171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0187 %
Double Excitation Contribution : 6.9813 %
||T1||/||T2|| : 3.6502
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.073483 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105070 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.087057 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9436
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052844
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1982 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.7900 %
Double Excitation Contribution : 25.2100 %
||T1||/||T2|| : 1.7224
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.827132 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.103642 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.323340 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.170216 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.175813 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9270
Printed all single excitations greater than 0.172962
Printed all double excitations greater than 0.100419
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0295 %
Double Excitation Contribution : 7.9705 %
||T1||/||T2|| : 3.3980
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 | 82 | | 0.945205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.061197 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.085715 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.134705 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.075055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.191864
Printed all double excitations greater than 0.056464
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= 0.485026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303640 8.262474
2 0.485796 13.219186
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= 0.485796
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.303637 8.262389
2 0.485791 13.219046
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 -112.701630420599287
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0827 %
Double Excitation Contribution : 6.9173 %
||T1||/||T2|| : 3.6683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.072712 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.104277 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.086639 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066655 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.192959
Printed all double excitations greater than 0.052602
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.3248 %
Double Excitation Contribution : 24.6752 %
||T1||/||T2|| : 1.7472
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.830021 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.100933 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.320024 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.167858 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.174043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9274
Printed all single excitations greater than 0.173580
Printed all double excitations greater than 0.099348
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.303637
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304405 8.283271
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.304405
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.304402 8.283198
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 -112.883019517068860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1861 %
Double Excitation Contribution : 6.8139 %
||T1||/||T2|| : 3.6981
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.928606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071514 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.103006 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.085948 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.066396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9433
Printed all single excitations greater than 0.193066
Printed all double excitations greater than 0.052207
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
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= 0.565099
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2231612293 6.0725259520
2 0.4385320487 11.9330640664
3 0.5459282143 14.8554623896
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.964260220157968
@@ 3 2 -112.748889400752191
@@ 3 3 -112.641493235213872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6758 %
Double Excitation Contribution (+/-): 0.2260 % / 1.0982 %
||T1||/||T2|| : 8.6324
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.953842 |
| 3 1 | 2 5 | 62 | | -0.252689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030574 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038976 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.035339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198671
Printed all double excitations greater than 0.023015
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0368 %
Double Excitation Contribution (+/-): 0.6759 % / 3.2873 %
||T1||/||T2|| : 4.9226
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.937081 |
| 3 1 | 2 4 | 47 | | -0.243276 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.057171 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059439 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.085064 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.042067 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.064110 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.195997
Printed all double excitations greater than 0.039816
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.2031 %
Double Excitation Contribution (+/-): 13.0091 % / 68.7879 %
||T1||/||T2|| : 0.4717
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 | 82 | | -0.194093 |
| 1 3 | 5 1 | 86 | | 0.089576 |
| 3 1 | 1 4 | 46 | | -0.192280 |
| 3 1 | 1 5 | 61 | | -0.173423 |
| 3 1 | 2 5 | 62 | | -0.206649 |
| 4 2 | 1 1 | 76 | | -0.089576 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.447125 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.326613 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.595856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9084
Printed all single excitations greater than 0.085330
Printed all double excitations greater than 0.180883
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= 0.545928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223256 6.075104
2 0.438579 11.934341
3 0.546379 14.867719
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= 0.546379
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223254 6.075058
2 0.438582 11.934416
3 0.546369 14.867467
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 -112.641052089340235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6777 %
Double Excitation Contribution (+/-): 0.2256 % / 1.0967 %
||T1||/||T2|| : 8.6385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.953837 |
| 3 1 | 2 5 | 62 | | -0.252756 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030537 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038946 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.035282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9886
Printed all single excitations greater than 0.198673
Printed all double excitations greater than 0.022999
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0603 %
Double Excitation Contribution (+/-): 0.6708 % / 3.2689 %
||T1||/||T2|| : 4.9379
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.937224 |
| 3 1 | 2 4 | 47 | | -0.243291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.056899 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.059190 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.084780 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.041834 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.063878 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.041321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.196021
Printed all double excitations greater than 0.039698
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8675 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.4402 %
Double Excitation Contribution (+/-): 12.9669 % / 68.5928 %
||T1||/||T2|| : 0.4755
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 | 82 | | -0.198837 |
| 1 3 | 5 1 | 86 | | 0.089597 |
| 3 1 | 1 4 | 46 | | -0.191193 |
| 3 1 | 1 5 | 61 | | -0.173464 |
| 3 1 | 2 5 | 62 | | -0.208785 |
| 4 2 | 1 1 | 76 | | -0.089597 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.446522 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.326064 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.594880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9085
Printed all single excitations greater than 0.085884
Printed all double excitations greater than 0.180621
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= 0.438582
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223764 6.088930
2 0.438844 11.941561
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= 0.438844
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.223763 6.088906
2 0.438846 11.941602
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 -112.748575643786609
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0889 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6893 %
Double Excitation Contribution (+/-): 0.2238 % / 1.0868 %
||T1||/||T2|| : 8.6774
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.953809 |
| 3 1 | 2 5 | 62 | | -0.253144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030303 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038662 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.034968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198685
Printed all double excitations greater than 0.022897
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1833 %
Double Excitation Contribution (+/-): 0.6460 % / 3.1707 %
||T1||/||T2|| : 5.0200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.937998 |
| 3 1 | 2 4 | 47 | | -0.243244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.055546 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.057937 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.083065 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.040715 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.062689 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.040156 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.196146
Printed all double excitations greater than 0.039073
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.223763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224654 6.113156
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.224654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.224652 6.113090
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 -112.962769505013682
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.1131 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7098 %
Double Excitation Contribution (+/-): 0.2207 % / 1.0695 %
||T1||/||T2|| : 8.7470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.953761 |
| 3 1 | 2 5 | 62 | | -0.253802 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029900 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.038201 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.034388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.198706
Printed all double excitations greater than 0.022717
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
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= 0.702218
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3463965007 9.4259282682
2 0.3510221346 9.5517981711
3 0.6142592305 16.7148439257
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.841024948831645
@@ 4 2 -112.836399314874285
@@ 4 3 -112.573162218980826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6923 %
Double Excitation Contribution : 7.3077 %
||T1||/||T2|| : 3.5615
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 | 46 | | -0.657427 |
| 3 2 | 1 1 | 31 | | 0.657427 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.094202 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.094202 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.094202 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.094202 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.192554
Printed all double excitations greater than 0.054065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8165 %
Double Excitation Contribution : 10.1835 %
||T1||/||T2|| : 2.9698
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 | 46 | | 0.648320 |
| 3 2 | 1 1 | 31 | | 0.648320 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.102914 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099870 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099870 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112255 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.112255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9468
Printed all single excitations greater than 0.189543
Printed all double excitations greater than 0.063823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6107 %
Double Excitation Contribution : 97.3893 %
||T1||/||T2|| : 0.1637
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 | 46 | | 0.061573 |
| 3 2 | 1 1 | 31 | | 0.061573 |
| 4 1 | 1 4 | 19 | | -0.038056 |
| 4 1 | 1 5 | 25 | | 0.125665 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.229362 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.229362 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.846421 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.214617 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.214617 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.032315
Printed all double excitations greater than 0.197372
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= 0.614259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346580 9.430932
2 0.351293 9.559164
3 0.617219 16.795392
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= 0.617219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346573 9.430738
2 0.351284 9.558921
3 0.617123 16.792766
Converged root to diff. 0.000096 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.570298644989322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7872 %
Double Excitation Contribution : 7.2128 %
||T1||/||T2|| : 3.5867
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 | 46 | | -0.657757 |
| 3 2 | 1 1 | 31 | | 0.657757 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.093265 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.093265 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.093265 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.093265 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.192652
Printed all double excitations greater than 0.053713
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9393 %
Double Excitation Contribution : 10.0607 %
||T1||/||T2|| : 2.9899
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 | 46 | | 0.648759 |
| 3 2 | 1 1 | 31 | | 0.648759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.101874 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099099 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.099099 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.111361 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.111361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9469
Printed all single excitations greater than 0.189673
Printed all double excitations greater than 0.063437
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7928 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.6273 %
Double Excitation Contribution : 97.3727 %
||T1||/||T2|| : 0.1643
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 | 46 | | 0.060800 |
| 3 2 | 1 1 | 31 | | 0.060800 |
| 4 1 | 1 4 | 19 | | -0.038264 |
| 4 1 | 1 5 | 25 | | 0.127101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | 0.228168 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | 0.228168 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.846429 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.215438 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.215438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.032418
Printed all double excitations greater than 0.197355
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= 0.351284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347102 9.445132
2 0.352016 9.578845
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= 0.352016
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347101 9.445095
2 0.352014 9.578795
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 -112.835407184203788
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0306 %
Double Excitation Contribution : 6.9694 %
||T1||/||T2|| : 3.6535
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 | 46 | | -0.658621 |
| 3 2 | 1 1 | 31 | | 0.658621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090864 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090864 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090864 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052799
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.5788 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2459 %
Double Excitation Contribution : 9.7541 %
||T1||/||T2|| : 3.0417
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 | 46 | | 0.649853 |
| 3 2 | 1 1 | 31 | | 0.649853 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.099205 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.097185 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.097185 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.109123 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.109123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9472
Printed all single excitations greater than 0.189996
Printed all double excitations greater than 0.062463
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.347101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.347110 9.445346
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 -112.840311359916910
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4453 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0306 %
Double Excitation Contribution : 6.9694 %
||T1||/||T2|| : 3.6535
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 | 46 | | -0.658621 |
| 3 2 | 1 1 | 31 | | 0.658621 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.090864 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.090864 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.090864 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.090864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192905
Printed all double excitations greater than 0.052799
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
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= 0.674456
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3213026985 8.7430911754
2 0.3395136017 9.2386350615
3 0.5718256751 15.5601681460
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.866118751027969
@@ 4 2 -112.847907847741780
@@ 4 3 -112.615595774392759
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2886 %
Double Excitation Contribution (+/-): 0.1997 % / 1.5117 %
||T1||/||T2|| : 7.5784
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 | 46 | | 0.674217 |
| 3 2 | 1 1 | 31 | | 0.674217 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.034077 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.034077 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044616 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198281
Printed all double excitations greater than 0.026164
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2386 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3658 %
Double Excitation Contribution (+/-): 0.2270 % / 2.4072 %
||T1||/||T2|| : 6.0796
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 | 46 | | -0.674059 |
| 3 2 | 1 1 | 31 | | 0.674059 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.055039 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037342 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.037342 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.054594 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197348
Printed all double excitations greater than 0.032461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5602 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.1932 %
Double Excitation Contribution (+/-): 7.9443 % / 88.8626 %
||T1||/||T2|| : 0.1816
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 | 46 | | -0.120235 |
| 3 2 | 1 1 | 31 | | 0.120235 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.232173 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.247916 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.232173 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.786228 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.218877 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.218877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.035739
Printed all double excitations greater than 0.196781
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= 0.571826
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321374 8.745036
2 0.339780 9.245872
3 0.575423 15.658045
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= 0.575423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321380 8.745208
2 0.339783 9.245961
3 0.575302 15.654751
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= 0.575302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321380 8.745202
2 0.339783 9.245958
3 0.575306 15.654862
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 -112.612115826243169
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3144 %
Double Excitation Contribution (+/-): 0.1988 % / 1.4868 %
||T1||/||T2|| : 7.6372
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 | 46 | | 0.674293 |
| 3 2 | 1 1 | 31 | | 0.674293 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.033555 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.033555 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.044037 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.044037 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198307
Printed all double excitations greater than 0.025966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4066 %
Double Excitation Contribution (+/-): 0.2256 % / 2.3678 %
||T1||/||T2|| : 6.1286
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 | 46 | | -0.674192 |
| 3 2 | 1 1 | 31 | | 0.674192 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.054302 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036868 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036868 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.054008 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0939 %
Double Excitation Contribution (+/-): 7.9088 % / 88.9973 %
||T1||/||T2|| : 0.1787
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 | 46 | | -0.118437 |
| 3 2 | 1 1 | 31 | | 0.118437 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | -0.230790 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.247305 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.230790 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.787235 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.219866 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.219866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.035179
Printed all double excitations greater than 0.196882
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= 0.339783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321561 8.750131
2 0.340335 9.260985
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= 0.340335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321562 8.750150
2 0.340335 9.260997
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 -112.847086060748424
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 : 98.3629 %
Double Excitation Contribution (+/-): 0.1970 % / 1.4401 %
||T1||/||T2|| : 7.7512
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 | 46 | | 0.674442 |
| 3 2 | 1 1 | 31 | | 0.674442 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032587 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032587 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042939 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198356
Printed all double excitations greater than 0.025590
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4844 %
Double Excitation Contribution (+/-): 0.2229 % / 2.2927 %
||T1||/||T2|| : 6.2251
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 | 46 | | -0.674450 |
| 3 2 | 1 1 | 31 | | 0.674450 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.052885 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.036004 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.036004 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.052851 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.197468
Printed all double excitations greater than 0.031721
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.321562
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.321583 8.750728
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 -112.865838099534614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3657 %
Double Excitation Contribution (+/-): 0.1968 % / 1.4375 %
||T1||/||T2|| : 7.7580
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 | 46 | | 0.674456 |
| 3 2 | 1 1 | 31 | | 0.674456 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032537 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032537 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.042883 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042883 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9569
Printed all single excitations greater than 0.198359
Printed all double excitations greater than 0.025568
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7737624957
Total MP2 energy: -113.1651656760
Total CC2 energy: -113.1749491935
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3711513 | 10.09954 | 81458.288 | 96.33 |
| ^1A1 | 2 | 0.4787451 | 13.02732 | 105072.401 | 94.36 |
| ^1A1 | 3 | 0.5357753 | 14.57919 | 117589.084 | 95.33 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3008128 | 8.18553 | 66020.773 | 99.04 |
| ^3A1 | 2 | 0.3319866 | 9.03381 | 72862.628 | 98.90 |
| ^3A1 | 3 | 0.4836394 | 13.16050 | 106146.569 | 98.73 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3098507 | 8.43147 | 68004.378 | 95.93 |
| ^1B1 | 2 | 0.5046246 | 13.73153 | 110752.294 | 92.45 |
| ^1B1 | 3 | 0.5903035 | 16.06298 | 129556.648 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2295278 | 6.24577 | 50375.529 | 99.24 |
| ^3B1 | 2 | 0.4412456 | 12.00690 | 96842.224 | 97.99 |
| ^3B1 | 3 | 0.5711809 | 15.54262 | 125359.713 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3098507 | 8.43147 | 68004.378 | 95.93 |
| ^1B2 | 2 | 0.5046246 | 13.73153 | 110752.294 | 92.45 |
| ^1B2 | 3 | 0.5903035 | 16.06298 | 129556.648 | 95.34 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2295278 | 6.24577 | 50375.529 | 99.24 |
| ^3B2 | 2 | 0.4412456 | 12.00690 | 96842.224 | 97.99 |
| ^3B2 | 3 | 0.5711809 | 15.54262 | 125359.713 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3593093 | 9.77730 | 78859.278 | 95.92 |
| ^1A2 | 2 | 0.3711509 | 10.09953 | 81458.214 | 95.21 |
| ^1A2 | 3 | 0.7078909 | 19.26269 | 155364.102 | 93.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3319849 | 9.03377 | 72862.269 | 98.90 |
| ^3A2 | 2 | 0.3579714 | 9.74090 | 78565.649 | 98.63 |
| ^3A2 | 3 | 0.7050251 | 19.18471 | 154735.115 | 98.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8037979196
2 ^1A1 -112.6962041062
3 ^1A1 -112.6391739014
1 ^3A1 -112.8741364143
2 ^3A1 -112.8429626306
3 ^3A1 -112.6913098337
1 ^1B1 -112.8650984454
2 ^1B1 -112.6703246060
3 ^1B1 -112.5846456640
1 ^3B1 -112.9454213929
2 ^3B1 -112.7337035516
3 ^3B1 -112.6037683103
1 ^1B2 -112.8650984454
2 ^1B2 -112.6703246060
3 ^1B2 -112.5846456640
1 ^3B2 -112.9454213929
2 ^3B2 -112.7337035516
3 ^3B2 -112.6037683103
1 ^1A2 -112.8156398823
2 ^1A2 -112.8037982557
3 ^1A2 -112.4670582501
1 ^3A2 -112.8429642645
2 ^3A2 -112.8169777542
3 ^3A2 -112.4699241288
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1749491935
Total CCSD energy: -113.1667092995
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3517107 | 9.57053 | 77191.565 | 94.17 |
| ^1A1 | 2 | 0.4880863 | 13.28150 | 107122.563 | 93.29 |
| ^1A1 | 3 | 0.5419986 | 14.74853 | 118954.946 | 93.49 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2855909 | 7.77132 | 62679.946 | 98.94 |
| ^3A1 | 2 | 0.3184427 | 8.66527 | 69890.101 | 98.72 |
| ^3A1 | 3 | 0.4854372 | 13.20942 | 106541.151 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3077862 | 8.37529 | 67551.254 | 94.64 |
| ^1B1 | 2 | 0.4999411 | 13.60409 | 109724.392 | 86.12 |
| ^1B1 | 3 | 0.5851651 | 15.92315 | 128428.901 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2267635 | 6.17055 | 49768.835 | 99.00 |
| ^3B1 | 2 | 0.4423078 | 12.03581 | 97075.343 | 97.86 |
| ^3B1 | 3 | 0.5650994 | 15.37714 | 124024.973 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3077862 | 8.37529 | 67551.254 | 94.64 |
| ^1B2 | 2 | 0.4999411 | 13.60409 | 109724.392 | 86.12 |
| ^1B2 | 3 | 0.5851651 | 15.92315 | 128428.901 | 94.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2267635 | 6.17055 | 49768.835 | 99.00 |
| ^3B2 | 2 | 0.4423078 | 12.03581 | 97075.343 | 97.86 |
| ^3B2 | 3 | 0.5650994 | 15.37714 | 124024.973 | 98.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3463661 | 9.42510 | 76018.582 | 94.59 |
| ^1A2 | 2 | 0.3517098 | 9.57051 | 77191.368 | 92.19 |
| ^1A2 | 3 | 0.7022183 | 19.10833 | 154119.104 | 91.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3184442 | 8.66531 | 69890.431 | 98.72 |
| ^3A2 | 2 | 0.3397442 | 9.24491 | 74565.241 | 98.03 |
| ^3A2 | 3 | 0.6744561 | 18.35288 | 148025.997 | 1.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8149986493
2 ^1A1 -112.6786229851
3 ^1A1 -112.6247106808
1 ^3A1 -112.8811184493
2 ^3A1 -112.8482665660
3 ^3A1 -112.6812720913
1 ^1B1 -112.8589231360
2 ^1B1 -112.6667681788
3 ^1B1 -112.5815441663
1 ^3B1 -112.9399458010
2 ^3B1 -112.7244014867
3 ^3B1 -112.6016099360
1 ^1B2 -112.8589231360
2 ^1B2 -112.6667681788
3 ^1B2 -112.5815441663
1 ^3B2 -112.9399458010
2 ^3B2 -112.7244014867
3 ^3B2 -112.6016099360
1 ^1A2 -112.8203431534
2 ^1A2 -112.8149995466
3 ^1A2 -112.4644909856
1 ^3A2 -112.8482650611
2 ^3A2 -112.8269650592
3 ^3A2 -112.4922532270
Total SCF energy: -112.7737624957
Total RSTAR energy: -113.1667092995
Total CC3 energy: -113.1874214495
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3520157 | 9.57884 | 77258.523 | 92.82 |
| ^1A1 | 2 | 0.4808195 | 13.08376 | 105527.680 | 90.87 |
| ^1A1 | 3 | 0.5323849 | 14.48693 | 116844.989 | 91.05 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2903277 | 7.90022 | 63719.563 | 98.68 |
| ^3A1 | 2 | 0.3215784 | 8.75059 | 70578.297 | 98.37 |
| ^3A1 | 3 | 0.4753857 | 12.93590 | 104335.093 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.3044019 | 8.28320 | 66808.501 | 93.19 |
| ^1B1 | 2 | 0.4857910 | 13.21905 | 106618.806 | 75.32 |
| ^1B1 | 3 | 0.5841434 | 15.89535 | 128204.651 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2246519 | 6.11309 | 49305.402 | 98.71 |
| ^3B1 | 2 | 0.4388458 | 11.94160 | 96315.521 | 96.18 |
| ^3B1 | 3 | 0.5463694 | 14.86747 | 119914.213 | 18.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.3044019 | 8.28320 | 66808.501 | 93.19 |
| ^1B2 | 2 | 0.4857910 | 13.21905 | 106618.806 | 75.32 |
| ^1B2 | 3 | 0.5841434 | 15.89535 | 128204.651 | 92.03 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2246519 | 6.11309 | 49305.402 | 98.71 |
| ^3B2 | 2 | 0.4388458 | 11.94160 | 96315.521 | 96.18 |
| ^3B2 | 3 | 0.5463694 | 14.86747 | 119914.213 | 18.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3471101 | 9.44535 | 76181.858 | 93.03 |
| ^1A2 | 2 | 0.3520143 | 9.57880 | 77258.200 | 90.25 |
| ^1A2 | 3 | 0.6171228 | 16.79277 | 135442.799 | 2.63 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3215833 | 8.75073 | 70579.387 | 98.37 |
| ^3A2 | 2 | 0.3403354 | 9.26100 | 74694.983 | 97.48 |
| ^3A2 | 3 | 0.5753056 | 15.65486 | 126264.988 | 3.09 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8354057136
2 ^1A1 -112.7066019564
3 ^1A1 -112.6550365033
1 ^3A1 -112.8970937550
2 ^3A1 -112.8658430632
3 ^3A1 -112.7120357820
1 ^1B1 -112.8830195171
2 ^1B1 -112.7016304206
3 ^1B1 -112.6032780731
1 ^3B1 -112.9627695050
2 ^3B1 -112.7485756438
3 ^3B1 -112.6410520893
1 ^1B2 -112.8830195171
2 ^1B2 -112.7016304206
3 ^1B2 -112.6032780731
1 ^3B2 -112.9627695050
2 ^3B2 -112.7485756438
3 ^3B2 -112.6410520893
1 ^1A2 -112.8403113599
2 ^1A2 -112.8354071842
3 ^1A2 -112.5702986450
1 ^3A2 -112.8658380995
2 ^3A2 -112.8470860607
3 ^3A2 -112.6121158262
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 29068.461 2919.328
Date and time (Linux) : Wed Oct 9 15:30:36 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 4 minutes 30 seconds
Total wall time used in DALTON: 48 minutes 40 seconds
Date and time (Linux) : Wed Oct 9 15:30:36 2019
Host name : nazare078.cluster
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