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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 14:41:10 2019
Host name : nazare064.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 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.47151420 Isotope 1
6 : 0.00000000 0.00000000 -0.62848580 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6284857982
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4715142018
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.323120 0.000000 1.000000 0.000000
IC 2.323120 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 217543.21 MHz ( 7.256460 cm-1)
@ Nuclear repulsion energy : 43.636363636364 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 C s 1
2 C s 2
3 C s 3
4 C s 4
5 C pz 7
6 C pz 10
7 C pz 13
8 C dxx 14
9 C dyy 17
10 C dzz 19
11 C dxx 20
12 C dyy 23
13 C dzz 25
14 C fxxz 28
15 C fyyz 33
16 C fzzz 35
17 O s 36
18 O s 37
19 O s 38
20 O s 39
21 O pz 42
22 O pz 45
23 O pz 48
24 O dxx 49
25 O dyy 52
26 O dzz 54
27 O dxx 55
28 O dyy 58
29 O dzz 60
30 O fxxz 63
31 O fyyz 68
32 O fzzz 70
Symmetry B1 ( 2)
33 C px 5
34 C px 8
35 C px 11
36 C dxz 16
37 C dxz 22
38 C fxxx 26
39 C fxyy 29
40 C fxzz 31
41 O px 40
42 O px 43
43 O px 46
44 O dxz 51
45 O dxz 57
46 O fxxx 61
47 O fxyy 64
48 O fxzz 66
Symmetry B2 ( 3)
49 C py 6
50 C py 9
51 C py 12
52 C dyz 18
53 C dyz 24
54 C fxxy 27
55 C fyyy 32
56 C fyzz 34
57 O py 41
58 O py 44
59 O py 47
60 O dyz 53
61 O dyz 59
62 O fxxy 62
63 O fyyy 67
64 O fyzz 69
Symmetry A2 ( 4)
65 C dxy 15
66 C dxy 21
67 C fxyz 30
68 O dxy 50
69 O dxy 56
70 O fxyz 65
Symmetries of electric field: B1 (2) B2 (3) A1 (1)
Symmetries of magnetic field: B2 (3) B1 (2) A2 (4)
.---------------------------------------.
| Starting in Integral Section (HERMIT) |
`---------------------------------------'
***************************************************************************************
****************** Output from **INTEGRALS input processing (HERMIT) ******************
***************************************************************************************
*************************************************************************
****************** Output from HERMIT input processing ******************
*************************************************************************
Default print level: 1
* Nuclear model: Point charge
Calculation of one- and two-electron Hamiltonian integrals.
The following one-electron property integrals are calculated as requested:
- overlap integrals
- dipole length integrals
- Geometrical derivatives of overlap integrals
- Geometrical derivatives of one-electron Hamiltonian integrals
Center of mass (bohr): 0.000000000000 0.000000000000 0.000000000000
Operator center (bohr): 0.000000000000 0.000000000000 0.000000000000
Gauge origin (bohr): 0.000000000000 0.000000000000 0.000000000000
Dipole origin (bohr): 0.000000000000 0.000000000000 0.000000000000
************************************************************************
************************** Output from HERINT **************************
************************************************************************
Nuclear contribution to dipole moments
--------------------------------------
au Debye C m (/(10**-30)
z 0.00119882 0.00304711 0.01016406
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.58 seconds
Total CPU time used in HERMIT: 0.62 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.724711 -11.459745 -1.719391 -0.780203 -0.283664
-0.037186
Huckel EWMO eigenvalues for symmetry : 2
-0.865527 -0.157573
Huckel EWMO eigenvalues for symmetry : 3
-0.865527 -0.157573
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:10 2019
Host name : nazare064.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 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -108.352246419 6.62D+00 -1.08D+02 5 1 1 0
Virial theorem: -V/T = 1.922489
@ MULPOP C -0.11; O 0.11;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -109.536355308 2.24D+00 -1.18D+00 5 1 1 0
Virial theorem: -V/T = 1.869050
@ MULPOP C -0.99; O 0.99;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -109.660374922 3.00D-01 -1.24D-01 5 1 1 0
Virial theorem: -V/T = 1.896322
@ MULPOP C -1.08; O 1.08;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -109.667200002 8.85D-02 -6.83D-03 5 1 1 0
Virial theorem: -V/T = 1.895875
@ MULPOP C -1.09; O 1.09;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -109.667803162 2.21D-02 -6.03D-04 5 1 1 0
Virial theorem: -V/T = 1.896036
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 6 -109.667842302 3.44D-03 -3.91D-05 5 1 1 0
Virial theorem: -V/T = 1.896015
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 7 -109.667843173 5.23D-04 -8.71D-07 5 1 1 0
Virial theorem: -V/T = 1.896030
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 8 -109.667843193 4.78D-05 -2.01D-08 5 1 1 0
Virial theorem: -V/T = 1.896026
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 9 -109.667843193 7.84D-06 -2.13D-10 5 1 1 0
Virial theorem: -V/T = 1.896026
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 10 -109.667843193 1.31D-06 -6.14D-12 5 1 1 0
Virial theorem: -V/T = 1.896026
@ MULPOP C -1.12; O 1.12;
-----------------------------------------------------------------------------
@ 11 -109.667843193 2.80D-07 -2.27D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -109.667843192917 2.80D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -20.72833011 -11.41920794 -1.60789032 -0.74485053 -0.45960993
0.25698775 0.36818332 0.69815782 0.82328828 1.03740646
1.27407816 1.57940633 1.94007211 2.26360509 2.81875911
2.92645010 3.18099108 3.28541098 3.54702117 3.69531481
4.70862165 6.32440958 6.63555663 6.99956153 7.52340356
2 B1 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522
1.56383394 2.73764459 2.94220403 3.41385185 3.66923290
4.62808125 5.85738579 5.86510091 7.01545214 9.02295953
10.30220852
3 B2 -1.07707589 0.25143580 0.52495708 0.84386185 1.38069522
1.56383394 2.73764459 2.94220403 3.41385185 3.66923290
4.62808125 5.85738579 5.86510091 7.01545214 9.02295953
10.30220852
4 A2 0.82328828 1.94007211 3.18099108 3.69531481 6.63555663
7.52340356
E(LUMO) : 0.25143580 au (symmetry 2)
- E(HOMO) : -0.45960993 au (symmetry 1)
------------------------------------------
gap : 0.71104572 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.398 0.080
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -109.667843192917
@ Nuclear repulsion: 43.636363636364
@ Electronic energy: -153.304206829281
@ Final gradient norm: 0.000000280015
Date and time (Linux) : Wed Oct 9 14:41:11 2019
Host name : nazare064.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0042 -0.9684 0.0748 0.0586 -0.0262 -0.1018 0.0223
2 C :s 0.0084 0.0662 -0.7821 -0.4470 -0.6400 -0.2556 -0.1655
3 C :s 0.0078 -0.0013 0.1171 0.1385 0.0042 0.3892 -0.2347
4 C :s -0.0041 -0.0203 0.2617 0.2367 -0.2932 -3.7358 1.8968
5 C :pz -0.0045 -0.0988 -0.6595 -0.7855 0.7615 -0.2368 0.4234
6 C :pz 0.0278 0.1204 0.0851 0.2732 -0.2167 -0.0439 0.1913
7 C :pz 0.0020 0.0342 0.1955 0.2447 -0.0889 -1.4873 -1.8150
8 C :dxx -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792
9 C :dyy -0.0025 -0.0025 -0.0003 -0.0028 0.0025 0.0598 -0.0792
10 C :dzz -0.0007 -0.0131 -0.0463 -0.0440 0.0221 0.0469 -0.0801
11 C :dxx 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521
12 C :dyy 0.0029 0.0038 -0.0365 -0.0272 0.0187 0.3140 -0.4521
13 C :dzz 0.0056 0.0098 -0.0464 -0.0027 0.0186 0.2001 -0.7272
14 C :fxxz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249
15 C :fyyz -0.0034 -0.0071 0.0081 -0.0049 0.0089 0.0046 -0.0249
16 C :fzzz -0.0024 -0.0080 0.0017 -0.0078 0.0093 -0.0113 -0.0538
17 O :s -0.9891 0.0499 0.0703 0.0564 -0.0162 0.0216 -0.0595
18 O :s 0.0211 0.0259 -0.8281 0.2811 0.2590 0.2840 -0.0467
19 O :s -0.0168 -0.0050 0.0723 0.0316 -0.0099 -0.2380 -0.0331
20 O :s -0.0279 -0.0654 0.6164 0.4660 -0.0255 3.4427 1.4714
21 O :pz 0.0391 0.0600 0.3859 1.1384 -0.0809 0.2150 -0.1267
22 O :pz -0.0384 -0.0243 -0.0725 -0.1462 0.0462 -0.0383 0.4526
23 O :pz -0.0084 -0.0102 -0.2495 -0.2654 0.1197 0.0836 0.6776
24 O :dxx 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018
25 O :dyy 0.0004 0.0021 0.0014 0.0076 -0.0047 -0.0230 -0.0018
26 O :dzz -0.0045 -0.0091 -0.0161 -0.0211 0.0139 -0.0217 -0.0035
27 O :dxx -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216
28 O :dyy -0.0016 -0.0031 0.0065 0.0011 0.0021 -0.2072 -0.0216
29 O :dzz 0.0002 -0.0045 -0.0146 -0.0065 0.0103 -0.2202 -0.1683
30 O :fxxz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139
31 O :fyyz 0.0010 -0.0035 -0.0034 -0.0056 0.0059 0.0040 -0.0139
Orbital 8 9 10 11 12 13 14
1 C :s 0.1654 0.0000 0.2015 -0.3331 -0.2549 -0.0000 -0.1685
2 C :s 0.9438 0.0000 1.0463 -1.9405 -0.8257 -0.0000 -0.1344
3 C :s 0.8888 0.0000 -1.6354 0.6125 -2.8124 -0.0000 -6.5918
4 C :s -1.8258 -0.0000 3.0643 -2.1624 0.1968 0.0000 0.5802
5 C :pz 0.6100 -0.0000 0.1744 0.2836 -1.8379 0.0000 -0.2655
6 C :pz -2.6193 -0.0000 -0.1476 1.0664 3.6459 -0.0000 1.9597
7 C :pz -1.0011 -0.0000 1.8371 0.6869 -0.1518 0.0000 0.2574
8 C :dxx 0.0464 -0.0097 -0.1253 0.2238 -0.1508 0.0476 -0.2561
9 C :dyy 0.0464 0.0097 -0.1253 0.2238 -0.1508 -0.0476 -0.2561
10 C :dzz -0.1210 0.0000 0.0065 0.3281 -0.0614 0.0000 0.2308
11 C :dxx 0.4255 -0.5326 -0.8113 1.1057 -1.7996 0.4578 -1.6818
12 C :dyy 0.4255 0.5326 -0.8113 1.1057 -1.7996 -0.4578 -1.6818
13 C :dzz -0.0875 -0.0000 0.5296 2.1402 -0.0869 0.0000 -0.1505
14 C :fxxz 0.1331 -0.0573 0.0105 0.0049 -0.1792 0.1137 -0.0736
15 C :fyyz 0.1331 0.0573 0.0105 0.0049 -0.1792 -0.1137 -0.0736
16 C :fzzz 0.0611 -0.0000 0.1352 0.0820 -0.0850 0.0000 0.1840
17 O :s 0.1488 0.0000 -0.0269 -0.0716 -0.6088 0.0000 -0.2653
18 O :s 0.3968 -0.0000 0.3241 -0.2322 -2.3787 0.0000 -1.0684
19 O :s 0.3360 0.0000 0.3137 -0.4992 -1.5359 -0.0000 -1.5028
20 O :s -0.0655 -0.0000 -4.7364 -1.7216 12.9514 -0.0000 10.0859
21 O :pz -0.3561 0.0000 0.0505 -0.0718 0.0282 0.0000 -0.8155
22 O :pz -0.3921 -0.0000 -0.8129 -1.1400 -1.4680 -0.0000 -1.3903
23 O :pz 2.9502 0.0000 -1.4919 -0.3083 -3.5645 -0.0000 -4.4769
24 O :dxx 0.0035 -0.0164 0.0345 -0.0485 -0.0898 -0.0057 -0.1183
25 O :dyy 0.0035 0.0164 0.0345 -0.0485 -0.0898 0.0057 -0.1183
26 O :dzz 0.0208 0.0000 0.0606 0.0252 -0.0453 0.0000 -0.0144
27 O :dxx 0.1645 0.0648 0.2938 -0.3626 -1.1575 -0.7615 -1.3686
28 O :dyy 0.1645 -0.0648 0.2938 -0.3626 -1.1575 0.7615 -1.3686
29 O :dzz -0.2009 0.0000 0.7109 0.0065 -0.9376 0.0000 1.1480
30 O :fxxz 0.0473 -0.0102 0.0134 0.0645 0.0491 0.0547 -0.0432
31 O :fyyz 0.0473 0.0102 0.0134 0.0645 0.0491 -0.0547 -0.0432
32 O :fzzz 0.0849 0.0000 -0.0056 0.0015 0.0022 -0.0000 -0.2061
Orbital 15
1 C :s -0.3786
2 C :s -1.1504
3 C :s 2.4496
4 C :s -1.3142
5 C :pz 0.2975
6 C :pz 1.2867
7 C :pz -1.4343
8 C :dxx -0.0265
9 C :dyy -0.0265
10 C :dzz 0.2633
11 C :dxx -0.0634
12 C :dyy -0.0634
13 C :dzz -0.8928
14 C :fxxz -0.2242
15 C :fyyz -0.2242
16 C :fzzz -0.4387
17 O :s 0.1272
18 O :s 1.1660
19 O :s -1.4632
20 O :s 7.3074
21 O :pz -0.8502
22 O :pz 3.4843
23 O :pz -0.0673
24 O :dxx -0.1323
25 O :dyy -0.1323
26 O :dzz -0.1653
27 O :dxx -1.0869
28 O :dyy -1.0869
29 O :dzz -1.8152
30 O :fxxz -0.0908
31 O :fyyz -0.0908
32 O :fzzz -0.0809
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632
2 C :px -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243
3 C :px -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514
4 C :dxz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426
5 C :dxz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531
6 C :fxxx 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
7 C :fxyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
8 C :fxzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154
9 O :px 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774
10 O :px -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449
11 O :px -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235
12 O :dxz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872
13 O :dxz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982
14 O :fxxx 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
15 O :fxyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
16 O :fxzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148
Orbital 8 9 10 11
1 C :px -0.0000 0.4226 -1.2708 -0.7317
2 C :px 0.0000 -0.8725 -6.1477 0.4941
3 C :px 0.0000 -0.5161 0.5491 0.0990
4 C :dxz 0.0000 0.0218 -0.5498 0.1397
5 C :dxz 0.0000 -1.4320 -1.1509 -0.8057
6 C :fxxx -0.2048 0.0660 0.7962 -0.3747
7 C :fxyy 0.6143 0.0660 0.7962 -0.3747
8 C :fxzz -0.0000 -1.0696 0.4111 0.0114
9 O :px 0.0000 -0.9223 -0.5414 -4.0616
10 O :px -0.0000 3.1137 2.8403 6.4020
11 O :px -0.0000 1.0132 1.6407 1.5630
12 O :dxz 0.0000 -0.1165 -0.0381 -0.0741
13 O :dxz 0.0000 0.4263 -0.9686 -0.8939
14 O :fxxx 0.0015 -0.0622 -0.0756 -0.2953
15 O :fxyy -0.0044 -0.0622 -0.0756 -0.2953
16 O :fxzz -0.0000 -0.1559 0.0234 -0.5261
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.8739 -0.0693 -0.3845 -0.0068 0.1553 -2.1449 -2.3632
2 C :py -0.2828 0.3494 -2.5792 -0.2169 -4.1777 6.4874 2.6243
3 C :py -0.2614 -1.6347 -0.5071 -1.7924 -0.6633 0.6231 -0.1514
4 C :dyz 0.0802 0.0514 -0.1673 -0.1059 -0.2716 0.4403 0.5426
5 C :dyz 0.0536 -0.1804 -0.4569 -1.2699 -2.4826 0.5956 -0.6531
6 C :fxxy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
7 C :fyyy 0.0078 -0.0410 0.1308 -0.0310 0.1728 -0.3957 -0.3129
8 C :fyzz 0.0278 -0.0481 0.0806 -0.1344 -0.0498 -0.3141 -0.3154
9 O :py 0.9200 0.3114 0.0986 -0.5737 0.0967 -0.0726 1.1774
10 O :py -0.2093 -0.0612 0.3823 0.2132 2.9269 -0.5999 -1.4449
11 O :py -0.2422 0.7282 2.5150 2.9590 2.3200 -1.8629 1.1235
12 O :dyz -0.0433 0.0023 0.0002 0.0170 -0.0681 0.1472 0.0872
13 O :dyz 0.0113 -0.0063 -0.3018 -0.2771 -0.3019 1.1068 -0.9982
14 O :fxxy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
15 O :fyyy 0.0001 0.0062 0.0038 0.0176 -0.1100 0.0043 0.1197
16 O :fyzz 0.0094 -0.0023 0.0493 0.0085 -0.0751 -0.1587 0.0148
Orbital 8 9 10 11
1 C :py -0.0000 0.4226 -1.2708 -0.7317
2 C :py -0.0000 -0.8725 -6.1477 0.4941
3 C :py -0.0000 -0.5161 0.5491 0.0990
4 C :dyz -0.0000 0.0218 -0.5498 0.1397
5 C :dyz -0.0000 -1.4320 -1.1509 -0.8057
6 C :fxxy 0.6143 0.0660 0.7962 -0.3747
7 C :fyyy -0.2048 0.0660 0.7962 -0.3747
8 C :fyzz 0.0000 -1.0696 0.4111 0.0114
9 O :py -0.0000 -0.9223 -0.5414 -4.0616
10 O :py 0.0000 3.1137 2.8403 6.4020
11 O :py 0.0000 1.0132 1.6407 1.5630
12 O :dyz -0.0000 -0.1165 -0.0381 -0.0741
13 O :dyz -0.0000 0.4263 -0.9686 -0.8939
14 O :fxxy -0.0044 -0.0622 -0.0756 -0.2953
15 O :fyyy 0.0015 -0.0622 -0.0756 -0.2953
16 O :fyzz 0.0000 -0.1559 0.0234 -0.5261
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0194 -0.0952 -0.6638 -1.1859 -0.5365 -1.5878
2 C :dxy 1.0652 -0.9157 0.6373 -0.4147 -0.4044 -0.2366
3 C :fxyz 0.1145 -0.2274 0.9110 -1.4424 -0.3168 -1.1038
4 O :dxy 0.0328 0.0115 -0.0596 -0.0460 -0.9418 0.8080
5 O :dxy -0.1297 1.5230 -0.4888 1.7310 1.1996 1.1822
6 O :fxyz 0.0205 -0.1095 0.1559 -0.1588 -0.8291 -1.4355
Total CPU time used in SIRIUS : 0.45 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 14:41:11 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
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 : -110.0131629220261686
Iter. 1: Coupled cluster CC2 energy : -110.0131529388914089
Iter. 2: Coupled cluster CC2 energy : -110.0143270984438146
Iter. 3: Coupled cluster CC2 energy : -110.0144218980972397
Iter. 4: Coupled cluster CC2 energy : -110.0143854218538451
Iter. 5: Coupled cluster CC2 energy : -110.0143851099233103
Iter. 6: Coupled cluster CC2 energy : -110.0143865801715037
Iter. 7: Coupled cluster CC2 energy : -110.0143865547505015
Iter. 8: Coupled cluster CC2 energy : -110.0143865178843470
Iter. 9: Coupled cluster CC2 energy : -110.0143865241285397
CC2 energy converged to within 0.10D-07 is -110.014386524129
Final 2-norm of the CC vector function: 3.41588580D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.6678431929
Total MP2 energy: -110.0131629220
Total CC2 energy: -110.0143865241
+--------------------------------------------+
! 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.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4525869702 12.3155179339
2 0.5564365066 15.1414075699
3 0.6343129597 17.2605336557
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.561799553953236
@@ 1 2 -109.457950017516197
@@ 1 3 -109.380073564430376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3211 %
Double Excitation Contribution : 2.6789 %
||T1||/||T2|| : 6.0273
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 | | 0.982611 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.058388 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.070276 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.040173 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042115 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.197303
Printed all double excitations greater than 0.032735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.1414 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0455 %
Double Excitation Contribution : 1.9545 %
||T1||/||T2|| : 7.0827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.968274 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.087804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.198036
Printed all double excitations greater than 0.027961
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1263 %
Double Excitation Contribution : 3.8737 %
||T1||/||T2|| : 4.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.958004 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.067494 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.064837 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.053144 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.045334 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.048159 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.045334 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.048159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039364
--------------------------
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.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4258475869 11.5879023024
2 0.4847569624 13.1909079536
3 0.5980997066 16.2751209133
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.588538937213784
@@ 1 2 -109.529629561682711
@@ 1 3 -109.416286817486323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3982 %
Double Excitation Contribution (+/-): 0.1431 % / 0.4586 %
||T1||/||T2|| : 12.8521
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 | | 0.928443 |
| 1 1 | 2 5 | 110 | | -0.337673 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.028361 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.019792 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.015639 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018583 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9890
Printed all single excitations greater than 0.199397
Printed all double excitations greater than 0.015515
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5319 %
Double Excitation Contribution (+/-): 0.0978 % / 0.3703 %
||T1||/||T2|| : 14.5822
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 | | 0.341791 |
| 1 1 | 2 5 | 110 | | 0.927146 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032067 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.018674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199531
Printed all double excitations greater than 0.013683
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8305 %
Double Excitation Contribution (+/-): 0.3898 % / 0.7797 %
||T1||/||T2|| : 9.1929
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.973815 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.030885 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.024512 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.022191 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.023423 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.022191 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.023423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198827
Printed all double excitations greater than 0.021628
*******************************************************************************
--------------------------
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. 62
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 0.4314197889 11.7395296313
2 0.6273588960 17.0713039565
3 0.6582516838 17.9119394754
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.582966735236241
@@ 2 2 -109.387027628130483
@@ 2 3 -109.356134840304946
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9544 %
Double Excitation Contribution : 3.0456 %
||T1||/||T2|| : 5.6422
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 | | 0.980584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072558 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096455 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9389 %
Double Excitation Contribution : 4.0611 %
||T1||/||T2|| : 4.8604
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 | | 0.961374 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.066263 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.058714 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.055556 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054224 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.048287 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052649 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.056334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8436 %
Double Excitation Contribution : 2.1564 %
||T1||/||T2|| : 6.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.971205 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036053 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036967 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.034634 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.031258 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.046139 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.034892 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029370
*******************************************************************************
--------------------------
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. 62
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 0.3890488043 10.5865564891
2 0.5962611921 16.2250923889
3 0.6201277683 16.8745349618
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.625337719871737
@@ 2 2 -109.418125331983788
@@ 2 3 -109.394258755854437
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5030 %
Double Excitation Contribution (+/-): 0.0981 % / 0.3988 %
||T1||/||T2|| : 14.1499
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 | | 0.965422 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016284 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030772 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.014582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4251 %
Double Excitation Contribution (+/-): 0.1300 % / 0.4449 %
||T1||/||T2|| : 13.1506
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 | | -0.207031 |
| 2 1 | 2 5 | 62 | | 0.928583 |
| 2 1 | 3 5 | 63 | | -0.276680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023686 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021779 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.4227 % / 0.9917 %
||T1||/||T2|| : 8.3488
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 | | 0.968715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.031486 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.030556 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.024390 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026469 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024079 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026304 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.028000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023785
*******************************************************************************
--------------------------
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. 62
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 0.4314197889 11.7395296313
2 0.6273588960 17.0713039565
3 0.6582516838 17.9119394754
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.582966735236212
@@ 3 2 -109.387027628130454
@@ 3 3 -109.356134840304804
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.7395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9544 %
Double Excitation Contribution : 3.0456 %
||T1||/||T2|| : 5.6422
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 | | 0.980584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072558 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.096455 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9889
Printed all single excitations greater than 0.196931
Printed all double excitations greater than 0.034903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0713 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9389 %
Double Excitation Contribution : 4.0611 %
||T1||/||T2|| : 4.8604
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 | | 0.961374 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.066263 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.058714 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.048287 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052649 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.055556 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054224 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.056334 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.195897
Printed all double excitations greater than 0.040304
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9119 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8436 %
Double Excitation Contribution : 2.1564 %
||T1||/||T2|| : 6.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.971205 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.036053 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.036967 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.034634 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.031258 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.034892 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.046139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.197832
Printed all double excitations greater than 0.029370
*******************************************************************************
--------------------------
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. 62
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 0.3890488043 10.5865564891
2 0.5962611921 16.2250923889
3 0.6201277683 16.8745349618
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.625337719871709
@@ 3 2 -109.418125331983688
@@ 3 3 -109.394258755854409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5030 %
Double Excitation Contribution (+/-): 0.0981 % / 0.3988 %
||T1||/||T2|| : 14.1499
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 | | 0.965422 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016284 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030772 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.014582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9662
Printed all single excitations greater than 0.199502
Printed all double excitations greater than 0.014099
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.2251 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4251 %
Double Excitation Contribution (+/-): 0.1300 % / 0.4449 %
||T1||/||T2|| : 13.1506
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 | | -0.207031 |
| 3 1 | 2 5 | 62 | | 0.928583 |
| 3 1 | 3 5 | 63 | | -0.276680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023686 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.021779 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.017023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199424
Printed all double excitations greater than 0.015165
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5856 %
Double Excitation Contribution (+/-): 0.4227 % / 0.9917 %
||T1||/||T2|| : 8.3488
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 | | 0.968715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.031486 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.030556 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024079 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.026304 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.024390 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.026469 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.028000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.198581
Printed all double excitations greater than 0.023785
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8953303639 24.3631785273
2 0.9636361807 26.2218743528
3 0.9659856132 26.2858056622
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.119056160213788
@@ 4 2 -109.050750343385360
@@ 4 3 -109.048400910924698
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.3632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1662 %
Double Excitation Contribution : 2.8338 %
||T1||/||T2|| : 5.8556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.983287 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.073518 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.050479 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.042639 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | -0.037763 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.046729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.197146
Printed all double excitations greater than 0.033668
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.2219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1137 %
Double Excitation Contribution : 3.8863 %
||T1||/||T2|| : 4.9731
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 | | 0.681928 |
| 3 2 | 1 1 | 31 | | 0.681928 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.050578 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.050578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.196075
Printed all double excitations greater than 0.039427
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2858 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3796 %
Double Excitation Contribution : 3.6204 %
||T1||/||T2|| : 5.1596
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 | | -0.681383 |
| 3 2 | 1 1 | 31 | | 0.681383 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.050485 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | 0.038290 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.050485 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | -0.038290 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196346
Printed all double excitations greater than 0.038055
*******************************************************************************
--------------------------
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. 25
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8616478776 23.4466314521
2 0.9567302726 26.0339550327
3 0.9661797886 26.2910894437
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.152738646490135
@@ 4 2 -109.057656251539541
@@ 4 3 -109.048206735522584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5533 %
Double Excitation Contribution (+/-): 0.0949 % / 0.3518 %
||T1||/||T2|| : 14.9283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.977092 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.017159 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.199553
Printed all double excitations greater than 0.013367
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0340 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7718 %
Double Excitation Contribution (+/-): 0.3788 % / 0.8493 %
||T1||/||T2|| : 8.9679
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 | | 0.672836 |
| 3 2 | 1 1 | 31 | | 0.672836 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.024557 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.024557 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.198768
Printed all double excitations greater than 0.022164
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2911 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6262 %
Double Excitation Contribution (+/-): 0.4173 % / 0.9564 %
||T1||/||T2|| : 8.4730
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 | | -0.689110 |
| 3 2 | 1 1 | 31 | | 0.689110 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.025526 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.025526 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023442
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 : -110.0143865241285397
Iter. 1: Coupled cluster CCSD energy : -110.0221897387122709
Iter. 2: Coupled cluster CCSD energy : -110.0258793815896183
Iter. 3: Coupled cluster CCSD energy : -110.0257940089516495
Iter. 4: Coupled cluster CCSD energy : -110.0257603679985721
Iter. 5: Coupled cluster CCSD energy : -110.0257651512206252
Iter. 6: Coupled cluster CCSD energy : -110.0257648228904941
Iter. 7: Coupled cluster CCSD energy : -110.0257647049862868
Iter. 8: Coupled cluster CCSD energy : -110.0257647236814336
Iter. 9: Coupled cluster CCSD energy : -110.0257647215863130
CCSD energy converged to within 0.10D-07 is -110.025764721586
Final 2-norm of the CC vector function: 3.77073435D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.6678431929
Total RSTAR energy: -110.0143865241
Total CCSD energy: -110.0257647216
+--------------------------------------------+
! 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 0.4513742497 12.2825181316
2 0.5518361240 15.0162247900
3 0.6402077498 17.4209390537
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.574390471867574
@@ 1 2 -109.473928597625701
@@ 1 3 -109.385556971798323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3526 %
Double Excitation Contribution : 3.6474 %
||T1||/||T2|| : 5.1397
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 | | 0.977675 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.063507 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089092 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.047979 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.044031 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.044915 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.044915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.196319
Printed all double excitations greater than 0.038196
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8221 %
Double Excitation Contribution : 3.1779 %
||T1||/||T2|| : 5.5198
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.964893 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.042217 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.119220 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.042067 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9741
Printed all single excitations greater than 0.196796
Printed all double excitations greater than 0.035653
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9283 %
Double Excitation Contribution : 4.0717 %
||T1||/||T2|| : 4.8539
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.959424 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.063706 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.068245 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.059710 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.044073 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.044073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.195886
Printed all double excitations greater than 0.040357
--------------------------
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 0.4256715706 11.5831126536
2 0.4842911466 13.1782324592
3 0.6014552167 16.3664289878
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.600093151033988
@@ 1 2 -109.541473575003280
@@ 1 3 -109.424309504844970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2275 %
Double Excitation Contribution (+/-): 0.1381 % / 0.6345 %
||T1||/||T2|| : 11.3334
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 | | 0.931859 |
| 1 1 | 2 5 | 110 | | -0.325547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.034767 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.021550 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.018901 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.020700 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.020700 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3580 %
Double Excitation Contribution (+/-): 0.0922 % / 0.5498 %
||T1||/||T2|| : 12.4406
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 | | 0.327956 |
| 1 1 | 2 5 | 110 | | 0.931005 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041299 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023716 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199357
Printed all double excitations greater than 0.016025
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8267 %
Double Excitation Contribution (+/-): 0.3557 % / 0.8176 %
||T1||/||T2|| : 9.1775
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.971983 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.028241 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.026120 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.029377 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.022329 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.022329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.198823
Printed all double excitations greater than 0.021664
*******************************************************************************
--------------------------
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 0.4278615221 11.6427042674
2 0.6328744098 17.2213887209
3 0.6567829671 17.8719736610
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.597903199452816
@@ 2 2 -109.392890311817510
@@ 2 3 -109.368981754460847
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5413 %
Double Excitation Contribution : 4.4587 %
||T1||/||T2|| : 4.6290
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 | | 0.973217 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083157 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.125100 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.049340 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.044601 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.956291 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.060370 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056257 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050208 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.050988 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.041200 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048123 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.068635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9860 %
Double Excitation Contribution : 3.0140 %
||T1||/||T2|| : 5.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.965144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040034 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.046754 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042365 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.041256 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.056259 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.039695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034722
*******************************************************************************
--------------------------
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 0.3877430583 10.5510253336
2 0.5944076907 16.1746560492
3 0.6248300248 17.0024898701
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.638021663305935
@@ 2 2 -109.431357030877265
@@ 2 3 -109.400934696809841
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2841 %
Double Excitation Contribution (+/-): 0.0923 % / 0.6235 %
||T1||/||T2|| : 11.7768
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 | | 0.965170 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022601 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.042253 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.017350 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.1263 % / 0.7035 %
||T1||/||T2|| : 10.9320
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 | | -0.200738 |
| 2 1 | 2 5 | 62 | | 0.928794 |
| 2 1 | 3 5 | 63 | | -0.276739 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031995 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031266 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021078 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5781 %
Double Excitation Contribution (+/-): 0.3592 % / 1.0627 %
||T1||/||T2|| : 8.3265
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 | | 0.966450 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.029111 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029785 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024308 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024293 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
*******************************************************************************
--------------------------
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 0.4278615221 11.6427042674
2 0.6328744098 17.2213887209
3 0.6567829671 17.8719736610
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.597903199452844
@@ 3 2 -109.392890311817524
@@ 3 3 -109.368981754460890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5413 %
Double Excitation Contribution : 4.4587 %
||T1||/||T2|| : 4.6290
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 | | 0.973217 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083157 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.125100 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.049340 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.044601 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042231
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2214 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7786 %
Double Excitation Contribution : 4.2214 %
||T1||/||T2|| : 4.7633
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 | | 0.956291 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.060370 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.056257 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.041200 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048123 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050208 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.050988 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.068635 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.195733
Printed all double excitations greater than 0.041092
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9860 %
Double Excitation Contribution : 3.0140 %
||T1||/||T2|| : 5.6726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.965144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040034 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.046754 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.042365 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.041256 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.039695 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.056259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.196963
Printed all double excitations greater than 0.034722
*******************************************************************************
--------------------------
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 0.3877430583 10.5510253336
2 0.5944076907 16.1746560492
3 0.6248300248 17.0024898701
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.638021663305949
@@ 3 2 -109.431357030877308
@@ 3 3 -109.400934696809855
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5510 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2841 %
Double Excitation Contribution (+/-): 0.0923 % / 0.6235 %
||T1||/||T2|| : 11.7768
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 | | 0.965170 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.022601 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.042253 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.017350 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.199283
Printed all double excitations greater than 0.016922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1702 %
Double Excitation Contribution (+/-): 0.1263 % / 0.7035 %
||T1||/||T2|| : 10.9320
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 | | -0.200738 |
| 3 1 | 2 5 | 62 | | 0.928794 |
| 3 1 | 3 5 | 63 | | -0.276739 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.031995 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.031266 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.021078 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.020416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199168
Printed all double excitations greater than 0.018219
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5781 %
Double Excitation Contribution (+/-): 0.3592 % / 1.0627 %
||T1||/||T2|| : 8.3265
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 | | 0.966450 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.029111 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.029785 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024293 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024308 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.034590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198573
Printed all double excitations greater than 0.023848
*******************************************************************************
--------------------------
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 0.8835745984 24.0432878751
2 0.9593114689 26.1041929564
3 0.9652657739 26.2662178370
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.142190123190232
@@ 4 2 -109.066453252717295
@@ 4 3 -109.060498947735852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 24.0433 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1269 %
Double Excitation Contribution : 7.8731 %
||T1||/||T2|| : 3.4207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.956866 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.152403 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.069717 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.076750 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.069717 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.076750 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.065187 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | 0.063590 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | -0.058374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9859
Printed all single excitations greater than 0.191966
Printed all double excitations greater than 0.056118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.1042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4254 %
Double Excitation Contribution : 7.5746 %
||T1||/||T2|| : 3.4931
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 | | 0.664354 |
| 3 2 | 1 1 | 31 | | 0.664354 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.133975 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.069664 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.066684 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.069664 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.066684 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.056403 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | 0.056403 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.192276
Printed all double excitations greater than 0.055044
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.2662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0065 %
Double Excitation Contribution : 4.9935 %
||T1||/||T2|| : 4.3619
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 | | -0.675745 |
| 3 2 | 1 1 | 31 | | 0.675745 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.058250 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.046782 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.058250 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.046782 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.057745 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.057745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044692
*******************************************************************************
--------------------------
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 0.8579338359 23.3455672354
2 0.9551594385 25.9912104634
3 0.9585867685 26.0844728553
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.167830885684950
@@ 4 2 -109.070605283062861
@@ 4 3 -109.067177953119298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2544 %
Double Excitation Contribution (+/-): 0.1005 % / 0.6451 %
||T1||/||T2|| : 11.5378
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978878 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.026295 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.035473 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.017782 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.018848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9912 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4477 %
Double Excitation Contribution (+/-): 0.3314 % / 1.2209 %
||T1||/||T2|| : 7.9636
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 | | 0.673649 |
| 3 2 | 1 1 | 31 | | 0.673649 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.028801 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.028801 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.029089 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.029089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198442
Printed all double excitations greater than 0.024918
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.0845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5793 %
Double Excitation Contribution (+/-): 0.3661 % / 3.0546 %
||T1||/||T2|| : 5.3136
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 | | -0.679243 |
| 3 2 | 1 1 | 31 | | 0.679243 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.104601 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.048539 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.046871 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.048539 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.046871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.196550
Printed all double excitations greater than 0.036990
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 : -110.0257647215863130
Iter. 1: Coupled cluster CC3 energy : -110.0332158981080113
Iter. 2: Coupled cluster CC3 energy : -110.0333559981914533
Iter. 3: Coupled cluster CC3 energy : -110.0334860633379179
Iter. 4: Coupled cluster CC3 energy : -110.0335001372170751
Iter. 5: Coupled cluster CC3 energy : -110.0334961883834808
Iter. 6: Coupled cluster CC3 energy : -110.0334964704349261
Iter. 7: Coupled cluster CC3 energy : -110.0334965881796876
Iter. 8: Coupled cluster CC3 energy : -110.0334965682738755
Iter. 9: Coupled cluster CC3 energy : -110.0334965698878449
CC3 energy converged to within 0.10D-07 is -110.033496569888
Final 2-norm of the CC vector function: 1.27561985D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -109.6678431929
Total RSTAR energy: -110.0257647216
Total CC3 energy: -110.0334965699
+--------------------------------------------+
! 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= 0.640208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4506646887 12.2632099942
2 0.5505209941 14.9804382874
3 0.6381976396 17.3662411731
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.582831881184291
@@ 1 2 -109.482975575741392
@@ 1 3 -109.395298930285961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5878 %
Double Excitation Contribution : 4.4122 %
||T1||/||T2|| : 4.6545
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 | | 0.973824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.073160 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097523 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050661 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047980 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050610 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4086 %
Double Excitation Contribution : 3.5914 %
||T1||/||T2|| : 5.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.963719 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044350 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126435 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6464 %
Double Excitation Contribution : 5.3536 %
||T1||/||T2|| : 4.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.951959 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.078517 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.077140 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.077667 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.047323 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.050102 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.047323 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.050102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
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= 0.638198
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450664 12.263191
2 0.550520 14.980424
3 0.638194 17.366143
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.395302551849639
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5878 %
Double Excitation Contribution : 4.4122 %
||T1||/||T2|| : 4.6545
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 | | 0.973824 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.073160 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097523 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050661 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047980 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050610 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195538
Printed all double excitations greater than 0.042010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9804 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4086 %
Double Excitation Contribution : 3.5914 %
||T1||/||T2|| : 5.1811
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.963718 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044350 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126435 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.196376
Printed all double excitations greater than 0.037902
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6464 %
Double Excitation Contribution : 5.3536 %
||T1||/||T2|| : 4.2046
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.951960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | 0.078517 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | -0.077140 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | 0.077667 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.047323 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.050102 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.047323 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.050102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194573
Printed all double excitations greater than 0.046276
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= 0.550520
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450680 12.263638
2 0.550536 14.980857
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.482960179779525
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6103 %
Double Excitation Contribution : 4.3897 %
||T1||/||T2|| : 4.6669
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 | | 0.973941 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.072842 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.097258 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050592 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047884 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050460 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195561
Printed all double excitations greater than 0.041903
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4193 %
Double Excitation Contribution : 3.5807 %
||T1||/||T2|| : 5.1892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.963764 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.044293 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.126241 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | 6551 | 0.043136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9740
Printed all single excitations greater than 0.196387
Printed all double excitations greater than 0.037845
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.450680
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.450699 12.264142
Converged root to diff. -0.000019 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.582797642483342
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2641 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6337 %
Double Excitation Contribution : 4.3663 %
||T1||/||T2|| : 4.6801
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 | | 0.974062 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.072510 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.096984 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.050521 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.047779 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050303 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.195585
Printed all double excitations greater than 0.041791
--------------------------
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= 0.601455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4257824325 11.5861293594
2 0.4850631990 13.1992410746
3 0.6010228641 16.3546640733
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -109.607714137433121
@@ 1 2 -109.548433370868537
@@ 1 3 -109.432473705812228
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0799 %
Double Excitation Contribution (+/-): 0.1666 % / 0.7535 %
||T1||/||T2|| : 10.3768
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 | | 0.931702 |
| 1 1 | 2 5 | 110 | | -0.323735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038532 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023903 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019948 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023196 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2478 %
Double Excitation Contribution (+/-): 0.1112 % / 0.6411 %
||T1||/||T2|| : 11.4864
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 | | 0.317726 |
| 1 1 | 2 5 | 110 | | 0.933955 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045555 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.4865 % / 1.0602 %
||T1||/||T2|| : 7.9784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.970166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.033044 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.033710 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.037463 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025194 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024873
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= 0.601023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425782 11.586120
2 0.485063 13.199231
3 0.601022 16.354631
Converged root to diff. 0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -109.432474914146894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0799 %
Double Excitation Contribution (+/-): 0.1666 % / 0.7535 %
||T1||/||T2|| : 10.3768
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 | | 0.931703 |
| 1 1 | 2 5 | 110 | | -0.323733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038533 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023903 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019948 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023196 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019185
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2478 %
Double Excitation Contribution (+/-): 0.1112 % / 0.6411 %
||T1||/||T2|| : 11.4865
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 | | 0.317725 |
| 1 1 | 2 5 | 110 | | 0.933956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045555 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024562 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4533 %
Double Excitation Contribution (+/-): 0.4865 % / 1.0602 %
||T1||/||T2|| : 7.9784
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.970166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | -0.033044 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | 0.033710 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | 0.037463 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | (-) 9535 | -0.025194 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | (-) 11710 | -0.025194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.198447
Printed all double excitations greater than 0.024873
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= 0.485063
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425783 11.586132
2 0.485033 13.198432
Converged root to diff. 0.000029 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -109.548463119004055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0847 %
Double Excitation Contribution (+/-): 0.1657 % / 0.7496 %
||T1||/||T2|| : 10.4046
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 | | 0.931743 |
| 1 1 | 2 5 | 110 | | -0.323705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038382 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023824 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019920 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023119 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023119 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019134
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2517 %
Double Excitation Contribution (+/-): 0.1105 % / 0.6378 %
||T1||/||T2|| : 11.5167
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 | | 0.317979 |
| 1 1 | 2 5 | 110 | | 0.933892 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.045384 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.024541 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017301
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.425783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.425783 11.586152
Converged root to diff. -0.000001 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -109.607713295032568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5862 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0868 %
Double Excitation Contribution (+/-): 0.1653 % / 0.7479 %
||T1||/||T2|| : 10.4167
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 | | 0.931768 |
| 1 1 | 2 5 | 110 | | -0.323669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.038324 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.023790 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | -0.019908 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023086 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019112
*******************************************************************************
--------------------------
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= 0.656783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4273328438 11.6283181982
2 0.6312773184 17.1779296542
3 0.6561511940 17.8547822409
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.606163726087587
@@ 2 2 -109.402219251481498
@@ 2 3 -109.377345375847284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7847 %
Double Excitation Contribution : 5.2153 %
||T1||/||T2|| : 4.2631
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 | | 0.969254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4179 %
Double Excitation Contribution : 5.5821 %
||T1||/||T2|| : 4.1127
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 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060700 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057892 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050794 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054953 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194338
Printed all double excitations greater than 0.047253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4449 %
Double Excitation Contribution : 3.5551 %
||T1||/||T2|| : 5.2085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.963166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.062105 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.044191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037710
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= 0.656151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427333 11.628316
2 0.631277 17.177912
3 0.656151 17.854787
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.377345207135079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7847 %
Double Excitation Contribution : 5.2153 %
||T1||/||T2|| : 4.2631
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 | | 0.969254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4179 %
Double Excitation Contribution : 5.5821 %
||T1||/||T2|| : 4.1127
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 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060700 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057892 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050794 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054953 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194338
Printed all double excitations greater than 0.047253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4449 %
Double Excitation Contribution : 3.5551 %
||T1||/||T2|| : 5.2085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.963167 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.062105 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.044191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037710
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= 0.631277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427335 11.628372
2 0.631278 17.177945
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.402218688032150
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7906 %
Double Excitation Contribution : 5.2094 %
||T1||/||T2|| : 4.2657
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 | | 0.969286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093909 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134600 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052236 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047156 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4297 %
Double Excitation Contribution : 5.5703 %
||T1||/||T2|| : 4.1173
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 | | 0.950664 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075409 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065445 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.060609 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.057847 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.050708 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.054907 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | 0.087573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047203
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427345 11.628647
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.606151654254248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8378 %
Double Excitation Contribution : 5.1622 %
||T1||/||T2|| : 4.2862
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 | | 0.969535 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093169 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134002 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052079 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047016 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045441
*******************************************************************************
--------------------------
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= 0.624830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3882971930 10.5661041075
2 0.5941597335 16.1679087898
3 0.6234342084 16.9645077755
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -109.645199376846534
@@ 2 2 -109.439336836409112
@@ 2 3 -109.410062361447800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.1095 % / 0.7237 %
||T1||/||T2|| : 10.9094
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 | | 0.964584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018286 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8333 %
||T1||/||T2|| : 10.0533
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 | | -0.200604 |
| 2 1 | 2 5 | 62 | | 0.928182 |
| 2 1 | 3 5 | 63 | | -0.276616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.4848 % / 1.4063 %
||T1||/||T2|| : 7.2027
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 | | 0.964175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027658 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027763 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.044166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027504
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= 0.623434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388296 10.566076
2 0.594159 16.167897
3 0.623430 16.964394
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -109.410066525391940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.1095 % / 0.7237 %
||T1||/||T2|| : 10.9094
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 | | 0.964584 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018286 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8333 %
||T1||/||T2|| : 10.0533
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 | | -0.200601 |
| 2 1 | 2 5 | 62 | | 0.928182 |
| 2 1 | 3 5 | 63 | | -0.276616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.4848 % / 1.4063 %
||T1||/||T2|| : 7.2027
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 | | 0.964175 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027658 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027763 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | -0.044166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027504
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= 0.594159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388292 10.565970
2 0.594152 16.167695
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -109.439344676418571
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1677 %
Double Excitation Contribution (+/-): 0.1093 % / 0.7229 %
||T1||/||T2|| : 10.9158
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 | | 0.964591 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025256 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045473 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018486 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.018270 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0204 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8332 %
||T1||/||T2|| : 10.0540
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 | | -0.200568 |
| 2 1 | 2 5 | 62 | | 0.928187 |
| 2 1 | 3 5 | 63 | | -0.276627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036551 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034039 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022766 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019795
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388267 10.565272
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -109.645229952132837
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1747 %
Double Excitation Contribution (+/-): 0.1083 % / 0.7170 %
||T1||/||T2|| : 10.9621
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 | | 0.964650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025077 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045267 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018423 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018169
*******************************************************************************
--------------------------
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= 0.656783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4273328438 11.6283181982
2 0.6312773184 17.1779296542
3 0.6561511940 17.8547822409
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.606163726087587
@@ 3 2 -109.402219251481512
@@ 3 3 -109.377345375847156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7847 %
Double Excitation Contribution : 5.2153 %
||T1||/||T2|| : 4.2631
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 | | 0.969254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4179 %
Double Excitation Contribution : 5.5821 %
||T1||/||T2|| : 4.1127
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 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050794 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054953 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060700 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057892 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194338
Printed all double excitations greater than 0.047253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4449 %
Double Excitation Contribution : 3.5551 %
||T1||/||T2|| : 5.2085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.963166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.044191 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.062105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037710
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= 0.656151
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427333 11.628316
2 0.631277 17.177912
3 0.656151 17.854787
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.377345207134951
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7847 %
Double Excitation Contribution : 5.2153 %
||T1||/||T2|| : 4.2631
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 | | 0.969254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093996 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134673 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052259 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047169 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045674
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4179 %
Double Excitation Contribution : 5.5821 %
||T1||/||T2|| : 4.1127
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 | | 0.950600 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075557 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065523 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050794 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054953 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060700 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057892 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.087747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194338
Printed all double excitations greater than 0.047253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4449 %
Double Excitation Contribution : 3.5551 %
||T1||/||T2|| : 5.2085
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.963167 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.045632 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | 0.051218 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.046080 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | -0.044078 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.044191 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.062105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.196413
Printed all double excitations greater than 0.037710
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= 0.631277
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427335 11.628372
2 0.631278 17.177945
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.402218688032164
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7906 %
Double Excitation Contribution : 5.2094 %
||T1||/||T2|| : 4.2657
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 | | 0.969286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093909 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134600 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052236 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047156 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9870
Printed all single excitations greater than 0.194721
Printed all double excitations greater than 0.045648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4297 %
Double Excitation Contribution : 5.5703 %
||T1||/||T2|| : 4.1173
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 | | 0.950664 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.075409 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.065445 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.050708 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.054907 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.060609 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.057847 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | 0.087573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.194350
Printed all double excitations greater than 0.047203
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427335
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427345 11.628647
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.606151654254248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8378 %
Double Excitation Contribution : 5.1622 %
||T1||/||T2|| : 4.2862
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 | | 0.969535 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093169 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.134002 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.052079 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | -0.047016 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.052381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.194769
Printed all double excitations greater than 0.045441
*******************************************************************************
--------------------------
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= 0.624830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3882971930 10.5661041075
2 0.5941597335 16.1679087898
3 0.6234342084 16.9645077755
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -109.645199376846548
@@ 3 2 -109.439336836409026
@@ 3 3 -109.410062361447800
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.1095 % / 0.7237 %
||T1||/||T2|| : 10.9094
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 | | 0.964584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8333 %
||T1||/||T2|| : 10.0533
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 | | -0.200604 |
| 3 1 | 2 5 | 62 | | 0.928182 |
| 3 1 | 3 5 | 63 | | -0.276616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9645 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.4848 % / 1.4063 %
||T1||/||T2|| : 7.2027
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 | | 0.964175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027763 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027658 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.044166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027504
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= 0.623434
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388296 10.566076
2 0.594159 16.167897
3 0.623430 16.964394
Converged root to diff. 0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -109.410066525391940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1668 %
Double Excitation Contribution (+/-): 0.1095 % / 0.7237 %
||T1||/||T2|| : 10.9094
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 | | 0.964584 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025280 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045497 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018495 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019297 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199165
Printed all double excitations greater than 0.018256
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0203 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8333 %
||T1||/||T2|| : 10.0533
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 | | -0.200601 |
| 3 1 | 2 5 | 62 | | 0.928182 |
| 3 1 | 3 5 | 63 | | -0.276616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036552 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034040 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022767 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019796
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9644 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1089 %
Double Excitation Contribution (+/-): 0.4848 % / 1.4063 %
||T1||/||T2|| : 7.2027
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 | | 0.964175 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.036423 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.034672 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.027763 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.027658 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | -0.028211 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | -0.044166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198100
Printed all double excitations greater than 0.027504
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= 0.594159
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388292 10.565970
2 0.594152 16.167695
Converged root to diff. 0.000007 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -109.439344676418486
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5660 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1677 %
Double Excitation Contribution (+/-): 0.1093 % / 0.7229 %
||T1||/||T2|| : 10.9158
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 | | 0.964591 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025256 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045473 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018486 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019296 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.018270 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.199166
Printed all double excitations greater than 0.018246
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0204 %
Double Excitation Contribution (+/-): 0.1464 % / 0.8332 %
||T1||/||T2|| : 10.0540
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 | | -0.200568 |
| 3 1 | 2 5 | 62 | | 0.928187 |
| 3 1 | 3 5 | 63 | | -0.276627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.036551 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.034039 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | 0.022766 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | 0.021927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019795
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.388292
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.388267 10.565272
Converged root to diff. 0.000026 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -109.645229952132851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1747 %
Double Excitation Contribution (+/-): 0.1083 % / 0.7170 %
||T1||/||T2|| : 10.9621
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 | | 0.964650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025077 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.045267 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.018423 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.199173
Printed all double excitations greater than 0.018169
*******************************************************************************
--------------------------
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= 0.965266
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8776595777 23.8823319734
2 0.9528669319 25.9288281838
3 0.9623549276 26.1870096804
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.155836992222035
@@ 4 2 -109.080629638028242
@@ 4 3 -109.071141642318707
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0324 %
Double Excitation Contribution : 13.9676 %
||T1||/||T2|| : 2.4818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.922255 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245678 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.099174 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.106554 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.099174 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.106554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.185507
Printed all double excitations greater than 0.074746
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4268 %
Double Excitation Contribution : 14.5732 %
||T1||/||T2|| : 2.4211
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 | | 0.628803 |
| 3 2 | 1 1 | 31 | | 0.628803 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.243216 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.095695 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.093854 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.095695 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.093854 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.184853
Printed all double excitations greater than 0.076350
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9414 %
Double Excitation Contribution : 7.0586 %
||T1||/||T2|| : 3.6286
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 | | -0.668718 |
| 3 2 | 1 1 | 31 | | 0.668718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.080251 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.058788 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.080251 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.058788 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.071933 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.071933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.053136
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= 0.962355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877667 23.882524
2 0.952871 25.928940
3 0.962353 26.186949
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.071143873182919
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0343 %
Double Excitation Contribution : 13.9657 %
||T1||/||T2|| : 2.4820
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.922272 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245655 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.099165 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.106545 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.099165 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.106545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.185509
Printed all double excitations greater than 0.074741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9289 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4252 %
Double Excitation Contribution : 14.5748 %
||T1||/||T2|| : 2.4210
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 | | 0.628807 |
| 3 2 | 1 1 | 31 | | 0.628807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.243236 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.095703 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.093863 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.095703 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.093863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.184851
Printed all double excitations greater than 0.076354
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.1869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9414 %
Double Excitation Contribution : 7.0586 %
||T1||/||T2|| : 3.6286
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 | | -0.668718 |
| 3 2 | 1 1 | 31 | | 0.668718 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.080251 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.058788 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.080251 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.058788 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | 0.071933 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.071933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9615
Printed all single excitations greater than 0.192812
Printed all double excitations greater than 0.053136
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= 0.952871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877691 23.883180
2 0.952898 25.929679
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.080598357931251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.0686 %
Double Excitation Contribution : 13.9314 %
||T1||/||T2|| : 2.4856
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.922466 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.245150 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.099052 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.106429 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.099052 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.106429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.185546
Printed all double excitations greater than 0.074650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.9297 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4747 %
Double Excitation Contribution : 14.5253 %
||T1||/||T2|| : 2.4258
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 | | 0.629062 |
| 3 2 | 1 1 | 31 | | 0.629062 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.242522 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.095579 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.093729 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.095579 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.093729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.184905
Printed all double excitations greater than 0.076224
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877691
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877872 23.888106
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.877872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.877871 23.888095
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.155625222847263
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.2792 %
Double Excitation Contribution : 13.7208 %
||T1||/||T2|| : 2.5076
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.923680 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.242118 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.098315 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | -0.105683 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.098315 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | -0.105683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.185773
Printed all double excitations greater than 0.074083
*******************************************************************************
--------------------------
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= 0.958587
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8578859907 23.3442653012
2 0.9442418840 25.6941286932
3 0.9528969214 25.9296442403
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -109.175610579189424
@@ 4 2 -109.089254685866621
@@ 4 3 -109.080599648502385
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.1218 % / 0.7599 %
||T1||/||T2|| : 10.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978558 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029478 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038011 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018888 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4838 %
Double Excitation Contribution (+/-): 0.5193 % / 11.9970 %
||T1||/||T2|| : 2.6438
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 | | -0.646019 |
| 3 2 | 1 1 | 31 | | 0.646019 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.265894 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.090120 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.090800 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.090120 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.090800 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.187066
Printed all double excitations greater than 0.070757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8138 %
Double Excitation Contribution (+/-): 0.4638 % / 1.7224 %
||T1||/||T2|| : 6.6890
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 | | 0.672362 |
| 3 2 | 1 1 | 31 | | 0.672362 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.038914 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.038914 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.036382 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.036382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029571
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= 0.952897
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857884 23.344203
2 0.944284 25.695268
3 0.952881 25.929223
Converged root to diff. 0.000015 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -109.080615139572387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.1218 % / 0.7599 %
||T1||/||T2|| : 10.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978554 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029478 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038010 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018888 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5206 %
Double Excitation Contribution (+/-): 0.5191 % / 11.9603 %
||T1||/||T2|| : 2.6482
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 | | -0.646155 |
| 3 2 | 1 1 | 31 | | 0.646155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.265378 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.090014 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.090694 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.090014 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.090694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.187105
Printed all double excitations greater than 0.070652
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 25.9292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8138 %
Double Excitation Contribution (+/-): 0.4638 % / 1.7224 %
||T1||/||T2|| : 6.6890
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 | | 0.672359 |
| 3 2 | 1 1 | 31 | | 0.672359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.038914 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.038914 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.036382 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.036382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9538
Printed all single excitations greater than 0.197802
Printed all double excitations greater than 0.029571
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= 0.944284
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857880 23.344110
2 0.944353 25.697164
Converged root to diff. -0.000070 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -109.089143148283128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1183 %
Double Excitation Contribution (+/-): 0.1218 % / 0.7599 %
||T1||/||T2|| : 10.6029
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978554 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029478 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038010 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018888 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199116
Printed all double excitations greater than 0.018779
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 25.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5843 %
Double Excitation Contribution (+/-): 0.5184 % / 11.8973 %
||T1||/||T2|| : 2.6560
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 | | -0.646391 |
| 3 2 | 1 1 | 31 | | 0.646391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.264511 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.089847 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.090495 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.089847 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | -0.090495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.187173
Printed all double excitations greater than 0.070472
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.857880
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.857900 23.344650
Converged root to diff. -0.000020 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -109.175596455011018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.3446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1220 %
Double Excitation Contribution (+/-): 0.1212 % / 0.7568 %
||T1||/||T2|| : 10.6253
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.978561 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.029389 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.037943 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | 0.018860 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | 0.019902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199120
Printed all double excitations greater than 0.018740
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -109.6678431929
Total MP2 energy: -110.0131629220
Total CC2 energy: -110.0143865241
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4525870 | 12.31552 | 99331.358 | 97.32 |
| ^1A1 | 2 | 0.5564365 | 15.14141 | 122123.696 | 98.05 |
| ^1A1 | 3 | 0.6343130 | 17.26053 | 139215.602 | 96.13 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4258476 | 11.58790 | 93462.741 | 99.40 |
| ^3A1 | 2 | 0.4847570 | 13.19091 | 106391.855 | 99.53 |
| ^3A1 | 3 | 0.5980997 | 16.27512 | 131267.711 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4314198 | 11.73953 | 94685.698 | 96.95 |
| ^1B1 | 2 | 0.6273589 | 17.07130 | 137689.361 | 95.94 |
| ^1B1 | 3 | 0.6582517 | 17.91194 | 144469.544 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3890488 | 10.58656 | 85386.342 | 99.50 |
| ^3B1 | 2 | 0.5962612 | 16.22509 | 130864.204 | 99.43 |
| ^3B1 | 3 | 0.6201278 | 16.87453 | 136102.312 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4314198 | 11.73953 | 94685.698 | 96.95 |
| ^1B2 | 2 | 0.6273589 | 17.07130 | 137689.361 | 95.94 |
| ^1B2 | 3 | 0.6582517 | 17.91194 | 144469.544 | 97.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3890488 | 10.58656 | 85386.342 | 99.50 |
| ^3B2 | 2 | 0.5962612 | 16.22509 | 130864.204 | 99.43 |
| ^3B2 | 3 | 0.6201278 | 16.87453 | 136102.312 | 98.59 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8953304 | 24.36318 | 196502.300 | 97.17 |
| ^1A2 | 2 | 0.9636362 | 26.22187 | 211493.694 | 96.11 |
| ^1A2 | 3 | 0.9659856 | 26.28581 | 212009.334 | 96.38 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8616479 | 23.44663 | 189109.849 | 99.55 |
| ^3A2 | 2 | 0.9567303 | 26.03396 | 209978.022 | 98.77 |
| ^3A2 | 3 | 0.9661798 | 26.29109 | 212051.951 | 98.63 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.5617995540
2 ^1A1 -109.4579500175
3 ^1A1 -109.3800735644
1 ^3A1 -109.5885389372
2 ^3A1 -109.5296295617
3 ^3A1 -109.4162868175
1 ^1B1 -109.5829667352
2 ^1B1 -109.3870276281
3 ^1B1 -109.3561348403
1 ^3B1 -109.6253377199
2 ^3B1 -109.4181253320
3 ^3B1 -109.3942587559
1 ^1B2 -109.5829667352
2 ^1B2 -109.3870276281
3 ^1B2 -109.3561348403
1 ^3B2 -109.6253377199
2 ^3B2 -109.4181253320
3 ^3B2 -109.3942587559
1 ^1A2 -109.1190561602
2 ^1A2 -109.0507503434
3 ^1A2 -109.0484009109
1 ^3A2 -109.1527386465
2 ^3A2 -109.0576562515
3 ^3A2 -109.0482067355
Total SCF energy: -109.6678431929
Total RSTAR energy: -110.0143865241
Total CCSD energy: -110.0257647216
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4513742 | 12.28252 | 99065.196 | 96.35 |
| ^1A1 | 2 | 0.5518361 | 15.01622 | 121114.029 | 96.82 |
| ^1A1 | 3 | 0.6402077 | 17.42094 | 140509.359 | 95.93 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4256716 | 11.58311 | 93424.110 | 99.23 |
| ^3A1 | 2 | 0.4842911 | 13.17823 | 106289.620 | 99.36 |
| ^3A1 | 3 | 0.6014552 | 16.36643 | 132004.161 | 98.83 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4278615 | 11.64270 | 93904.749 | 95.54 |
| ^1B1 | 2 | 0.6328744 | 17.22139 | 138899.877 | 95.78 |
| ^1B1 | 3 | 0.6567830 | 17.87197 | 144147.198 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3877431 | 10.55103 | 85099.764 | 99.28 |
| ^3B1 | 2 | 0.5944077 | 16.17466 | 130457.408 | 99.17 |
| ^3B1 | 3 | 0.6248300 | 17.00249 | 137134.338 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4278615 | 11.64270 | 93904.749 | 95.54 |
| ^1B2 | 2 | 0.6328744 | 17.22139 | 138899.877 | 95.78 |
| ^1B2 | 3 | 0.6567830 | 17.87197 | 144147.198 | 96.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3877431 | 10.55103 | 85099.764 | 99.28 |
| ^3B2 | 2 | 0.5944077 | 16.17466 | 130457.408 | 99.17 |
| ^3B2 | 3 | 0.6248300 | 17.00249 | 137134.338 | 98.58 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8835746 | 24.04329 | 193922.207 | 92.13 |
| ^1A2 | 2 | 0.9593115 | 26.10419 | 210544.529 | 92.43 |
| ^1A2 | 3 | 0.9652658 | 26.26622 | 211851.348 | 95.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8579338 | 23.34557 | 188294.711 | 99.25 |
| ^3A2 | 2 | 0.9551594 | 25.99121 | 209633.264 | 98.45 |
| ^3A2 | 3 | 0.9585868 | 26.08447 | 210385.476 | 96.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.5743904719
2 ^1A1 -109.4739285976
3 ^1A1 -109.3855569718
1 ^3A1 -109.6000931510
2 ^3A1 -109.5414735750
3 ^3A1 -109.4243095048
1 ^1B1 -109.5979031995
2 ^1B1 -109.3928903118
3 ^1B1 -109.3689817545
1 ^3B1 -109.6380216633
2 ^3B1 -109.4313570309
3 ^3B1 -109.4009346968
1 ^1B2 -109.5979031995
2 ^1B2 -109.3928903118
3 ^1B2 -109.3689817545
1 ^3B2 -109.6380216633
2 ^3B2 -109.4313570309
3 ^3B2 -109.4009346968
1 ^1A2 -109.1421901232
2 ^1A2 -109.0664532527
3 ^1A2 -109.0604989477
1 ^3A2 -109.1678308857
2 ^3A2 -109.0706052831
3 ^3A2 -109.0671779531
Total SCF energy: -109.6678431929
Total RSTAR energy: -110.0257647216
Total CC3 energy: -110.0334965699
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4506989 | 12.26414 | 98916.980 | 95.63 |
| ^1A1 | 2 | 0.5505364 | 14.98086 | 120828.770 | 96.42 |
| ^1A1 | 3 | 0.6381940 | 17.36614 | 140067.396 | 94.65 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4257833 | 11.58615 | 93448.626 | 99.09 |
| ^3A1 | 2 | 0.4850335 | 13.19843 | 106452.537 | 99.25 |
| ^3A1 | 3 | 0.6010217 | 16.35463 | 131909.005 | 98.45 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4273449 | 11.62865 | 93791.367 | 94.84 |
| ^1B1 | 2 | 0.6312779 | 17.17794 | 138549.479 | 94.43 |
| ^1B1 | 3 | 0.6561514 | 17.85479 | 144008.577 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3882666 | 10.56527 | 85214.672 | 99.17 |
| ^3B1 | 2 | 0.5941519 | 16.16770 | 130401.267 | 99.02 |
| ^3B1 | 3 | 0.6234300 | 16.96439 | 136827.078 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4273449 | 11.62865 | 93791.367 | 94.84 |
| ^1B2 | 2 | 0.6312779 | 17.17794 | 138549.479 | 94.43 |
| ^1B2 | 3 | 0.6561514 | 17.85479 | 144008.577 | 96.44 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3882666 | 10.56527 | 85214.672 | 99.17 |
| ^3B2 | 2 | 0.5941519 | 16.16770 | 130401.267 | 99.02 |
| ^3B2 | 3 | 0.6234300 | 16.96439 | 136827.078 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8778713 | 23.88809 | 192670.489 | 86.28 |
| ^1A2 | 2 | 0.9528982 | 25.92968 | 209136.982 | 85.47 |
| ^1A2 | 3 | 0.9623527 | 26.18695 | 211212.001 | 92.94 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8579001 | 23.34465 | 188287.310 | 99.12 |
| ^3A2 | 2 | 0.9443534 | 25.69716 | 207261.617 | 87.58 |
| ^3A2 | 3 | 0.9528814 | 25.92922 | 209133.299 | 97.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -109.5827976425
2 ^1A1 -109.4829601798
3 ^1A1 -109.3953025518
1 ^3A1 -109.6077132950
2 ^3A1 -109.5484631190
3 ^3A1 -109.4324749141
1 ^1B1 -109.6061516543
2 ^1B1 -109.4022186880
3 ^1B1 -109.3773452071
1 ^3B1 -109.6452299521
2 ^3B1 -109.4393446764
3 ^3B1 -109.4100665254
1 ^1B2 -109.6061516543
2 ^1B2 -109.4022186880
3 ^1B2 -109.3773452071
1 ^3B2 -109.6452299521
2 ^3B2 -109.4393446764
3 ^3B2 -109.4100665254
1 ^1A2 -109.1556252228
2 ^1A2 -109.0805983579
3 ^1A2 -109.0711438732
1 ^3A2 -109.1755964550
2 ^3A2 -109.0891431483
3 ^3A2 -109.0806151396
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 18142.210 1823.445
Date and time (Linux) : Wed Oct 9 15:11:34 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 2 minutes 23 seconds
Total wall time used in DALTON: 30 minutes 24 seconds
Date and time (Linux) : Wed Oct 9 15:11:34 2019
Host name : nazare064.cluster
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