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BSE-PES/Data/diatomics/CO/TZ/co_co-24.out
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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 14:42:18 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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 1.02875826 Isotope 1
6 : 0.00000000 0.00000000 -1.37124174 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3712417416
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0287582584
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.058820 0.000000 1.000000 0.000000
IC 11.058820 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 45699.18 MHz ( 1.524361 cm-1)
@ Nuclear repulsion energy : 20.000000000000 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 0.00261562 0.00664824 0.02217613
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 0.62 seconds
Total CPU time used in HERMIT: 0.65 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.683928 -11.344074 -1.516637 -0.802343 -0.479996
-0.177921
Huckel EWMO eigenvalues for symmetry : 2
-0.691926 -0.331174
Huckel EWMO eigenvalues for symmetry : 3
-0.691926 -0.331174
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:42:18 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 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 -112.507453735 2.00D+00 -1.13D+02 5 1 1 0
Virial theorem: -V/T = 2.004765
@ MULPOP C 0.56; O -0.56;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -112.710217981 5.91D-01 -2.03D-01 5 1 1 0
Virial theorem: -V/T = 2.008574
@ MULPOP C 0.08; O -0.08;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -112.724986225 3.13D-01 -1.48D-02 5 1 1 0
Virial theorem: -V/T = 2.003417
@ MULPOP C 0.28; O -0.28;
3 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 4 -112.729276106 5.65D-02 -4.29D-03 5 1 1 0
Virial theorem: -V/T = 2.006670
@ MULPOP C 0.21; O -0.21;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -112.729637329 1.54D-02 -3.61D-04 5 1 1 0
Virial theorem: -V/T = 2.006284
@ MULPOP C 0.21; O -0.21;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -112.729676886 7.58D-03 -3.96D-05 5 1 1 0
Virial theorem: -V/T = 2.006252
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 7 -112.729682660 1.17D-03 -5.77D-06 5 1 1 0
Virial theorem: -V/T = 2.006278
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 8 -112.729682882 1.72D-04 -2.22D-07 5 1 1 0
Virial theorem: -V/T = 2.006280
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 9 -112.729682886 1.59D-05 -4.01D-09 5 1 1 0
Virial theorem: -V/T = 2.006280
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 10 -112.729682886 2.23D-06 -3.34D-11 5 1 1 0
Virial theorem: -V/T = 2.006280
@ MULPOP C 0.22; O -0.22;
-----------------------------------------------------------------------------
@ 11 -112.729682886 4.25D-07 -4.26D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -112.729682886438 4.25D-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 -20.66598568 -11.41967876 -1.42923065 -0.79357257 -0.56381477
0.26031727 0.30285700 0.63936693 0.67694545 0.81274284
1.01907907 1.20871117 1.34507705 1.75513505 2.37666417
2.48358502 2.73842685 3.03803431 3.22554610 3.36063371
3.89004047 4.53942192 5.05068895 5.76785725 6.45660119
2 B1 -0.58325986 0.08862946 0.41841373 0.79324009 1.00241238
1.83072015 2.16766118 2.89844321 3.16664965 3.34717375
3.77762605 4.02256800 5.52447895 6.39079602 7.03108565
7.46994036
3 B2 -0.58325986 0.08862946 0.41841373 0.79324009 1.00241238
1.83072015 2.16766118 2.89844321 3.16664965 3.34717375
3.77762605 4.02256800 5.52447895 6.39079602 7.03108565
7.46994036
4 A2 0.81274284 1.75513505 3.03803431 3.22554610 5.76785725
6.73228319
E(LUMO) : 0.08862946 au (symmetry 3)
- E(HOMO) : -0.56381477 au (symmetry 1)
------------------------------------------
gap : 0.65244422 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.371 0.074
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -112.729682886438
@ Nuclear repulsion: 20.000000000000
@ Electronic energy: -132.729682886438
@ Final gradient norm: 0.000000425001
Date and time (Linux) : Wed Oct 9 14:42:18 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s 0.0011 0.9972 -0.0210 -0.0084 0.0121 0.0591 0.0048
2 C :s 0.0039 -0.0103 0.3356 0.6650 0.5830 0.1336 -0.3980
3 C :s -0.0007 0.0039 0.0004 0.0207 -0.0054 -0.4214 -0.8083
4 C :s 0.0004 -0.0014 -0.0844 -0.1436 0.1857 3.4616 2.8088
5 C :pz -0.0001 0.0077 0.2743 0.1106 -0.7125 0.1522 0.0768
6 C :pz 0.0032 -0.0068 -0.0491 -0.0106 0.0676 0.2392 0.3300
7 C :pz 0.0012 -0.0026 -0.0812 -0.0678 0.1396 1.7273 -1.1850
8 C :dxx -0.0002 0.0006 -0.0045 0.0003 0.0045 -0.0429 -0.1054
9 C :dyy -0.0002 0.0006 -0.0045 0.0003 0.0045 -0.0429 -0.1054
10 C :dzz 0.0003 0.0014 0.0137 0.0093 -0.0125 -0.0576 -0.0749
11 C :dxx -0.0002 0.0017 -0.0081 0.0063 0.0015 -0.3544 -0.5919
12 C :dyy -0.0002 0.0017 -0.0081 0.0063 0.0015 -0.3544 -0.5919
13 C :dzz 0.0009 0.0015 0.0116 0.0154 -0.0123 -0.1354 -0.6797
14 C :fxxz -0.0002 0.0002 -0.0004 -0.0012 -0.0013 -0.0012 -0.0254
15 C :fyyz -0.0002 0.0002 -0.0004 -0.0012 -0.0013 -0.0012 -0.0254
16 C :fzzz 0.0001 0.0003 0.0040 0.0012 -0.0022 0.0211 -0.0263
17 O :s 0.9951 0.0001 -0.0102 -0.0032 0.0008 0.0214 -0.0040
18 O :s -0.0171 0.0016 0.8264 -0.4562 0.0111 -0.2225 0.0728
19 O :s 0.0060 -0.0003 -0.0011 -0.0067 0.0022 0.1785 -0.0542
20 O :s -0.0036 0.0012 -0.0774 -0.1054 0.0213 -2.9353 1.0075
21 O :pz -0.0048 -0.0015 -0.1797 -0.6327 0.4995 0.0502 -0.1493
22 O :pz 0.0058 0.0013 0.0180 0.0398 -0.0290 0.0867 0.0230
23 O :pz 0.0030 -0.0000 0.0448 0.0544 0.0006 0.8069 -0.3966
24 O :dxx 0.0012 -0.0001 -0.0009 -0.0030 0.0018 0.0148 -0.0042
25 O :dyy 0.0012 -0.0001 -0.0009 -0.0030 0.0018 0.0148 -0.0042
26 O :dzz 0.0014 -0.0000 0.0053 0.0048 -0.0043 0.0167 -0.0060
27 O :dxx 0.0026 -0.0001 -0.0020 -0.0064 0.0047 0.1694 -0.0400
28 O :dyy 0.0026 -0.0001 -0.0020 -0.0064 0.0047 0.1694 -0.0400
29 O :dzz 0.0018 -0.0005 0.0091 0.0095 -0.0098 0.0675 -0.0629
Orbital 8 9 10 11 12 13 14
1 C :s 0.1473 -0.1272 -0.0000 -0.0970 0.5277 0.1073 0.0000
2 C :s 0.8004 -0.2107 -0.0000 -0.3025 2.9358 0.4955 0.0000
3 C :s 0.3971 -0.0647 0.0000 -0.3048 -1.4256 -0.4980 -0.0000
4 C :s -1.3980 -0.4620 0.0000 -2.7622 2.5455 -0.0205 -0.0000
5 C :pz 0.3602 0.6095 -0.0000 0.0812 0.1612 -1.4336 -0.0000
6 C :pz 1.3204 -0.3501 0.0000 -0.9938 -0.5342 0.4721 0.0000
7 C :pz -0.9032 -0.9833 0.0000 -2.0241 0.1257 -0.7111 0.0000
8 C :dxx 0.0393 0.0061 -0.0146 -0.0293 -0.1828 -0.0788 0.0053
9 C :dyy 0.0393 0.0061 0.0146 -0.0293 -0.1828 -0.0788 -0.0053
10 C :dzz 0.0436 -0.0389 0.0000 -0.0330 -0.2110 -0.0472 0.0000
11 C :dxx 0.3213 0.1234 0.4957 -0.1180 -1.3466 -0.0648 -0.1643
12 C :dyy 0.3213 0.1234 -0.4957 -0.1180 -1.3466 -0.0648 0.1643
13 C :dzz 0.2815 -0.6325 0.0000 -0.4502 -1.1059 -1.5504 0.0000
14 C :fxxz -0.0627 0.0130 0.0072 0.0359 0.0202 -0.0659 0.0658
15 C :fyyz -0.0627 0.0130 -0.0072 0.0359 0.0202 -0.0659 -0.0658
16 C :fzzz -0.0774 -0.0446 -0.0000 0.0077 0.0064 -0.1266 0.0000
17 O :s 0.0290 -0.0204 0.0000 -0.2048 0.0043 0.1101 0.0000
18 O :s -0.2363 -0.1371 0.0000 -1.0738 -0.0194 0.5203 0.0000
19 O :s -0.3147 0.1939 0.0000 -1.1409 0.0420 0.1325 -0.0000
20 O :s 0.9321 0.8268 -0.0000 9.5363 0.1323 1.8942 0.0000
21 O :pz 0.2205 0.6942 0.0000 0.0050 0.2547 -0.2192 0.0000
22 O :pz -0.5395 0.0671 -0.0000 0.2434 0.0322 -1.4072 -0.0000
23 O :pz 1.4579 -1.3418 -0.0000 -2.4209 -0.7867 -0.1213 -0.0000
24 O :dxx -0.0431 0.0227 0.0028 -0.0887 0.0021 0.0060 -0.0061
25 O :dyy -0.0431 0.0227 -0.0028 -0.0887 0.0021 0.0060 0.0061
26 O :dzz -0.0128 0.0161 0.0000 -0.1093 0.0009 0.0012 0.0000
27 O :dxx -0.2281 0.1042 0.0415 -0.9043 -0.0057 0.1183 0.4940
28 O :dyy -0.2281 0.1042 -0.0415 -0.9043 -0.0057 0.1183 -0.4940
29 O :dzz -0.2175 0.2894 0.0000 -0.9024 0.1234 0.2037 0.0000
30 O :fxxz 0.0365 -0.0109 0.0001 -0.0155 0.0046 0.0648 -0.0031
31 O :fyyz 0.0365 -0.0109 -0.0001 -0.0155 0.0046 0.0648 0.0031
32 O :fzzz 0.0366 -0.0219 -0.0000 -0.0176 -0.0050 0.0615 -0.0000
Orbital 15
1 C :s 0.3375
2 C :s 1.5437
3 C :s 0.6028
4 C :s 0.0536
5 C :pz -0.4717
6 C :pz 2.7119
7 C :pz 0.8082
8 C :dxx 0.1244
9 C :dyy 0.1244
10 C :dzz 0.0516
11 C :dxx 0.1283
12 C :dyy 0.1283
13 C :dzz 1.0063
14 C :fxxz -0.0827
15 C :fyyz -0.0827
16 C :fzzz 0.0803
17 O :s 0.2278
18 O :s 1.0789
19 O :s -0.1270
20 O :s -4.2240
21 O :pz 0.8395
22 O :pz -0.4937
23 O :pz 1.9780
24 O :dxx -0.0280
25 O :dyy -0.0280
26 O :dzz -0.0233
27 O :dxx 0.2301
28 O :dyy 0.2301
29 O :dzz -0.9891
30 O :fxxz 0.0670
31 O :fyyz 0.0670
32 O :fzzz 0.1026
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px -0.4053 -0.7575 0.2391 0.2629 0.0556 4.4316 -1.2528
2 C :px 0.0234 0.1554 1.6465 -0.2168 -0.1283 -6.6394 2.5850
3 C :px 0.0383 -0.4546 -1.4367 -0.7712 0.4331 -0.4615 0.4032
4 C :dxz -0.0225 0.0109 0.0120 0.0053 -0.0214 -0.0029 -0.1681
5 C :dxz -0.0434 0.0090 -0.0003 -0.2272 1.2769 0.1525 0.9138
6 C :fxxx -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380
7 C :fxyy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380
8 C :fxzz -0.0083 -0.0096 -0.1143 -0.0101 0.0388 0.4985 -0.2215
9 O :px -0.8022 0.5209 -0.0322 -0.2549 -0.1462 0.1347 -0.0450
10 O :px 0.0041 -0.0977 0.0367 -1.3992 -0.3144 0.0163 0.1156
11 O :px -0.0122 0.2610 0.0396 1.8346 -0.5886 -0.2618 -0.7901
12 O :dxz 0.0081 0.0055 -0.0065 0.0156 -0.0283 -0.0012 0.0010
13 O :dxz 0.0282 0.0075 -0.0362 -0.0298 0.0230 0.2729 1.1775
14 O :fxxx -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111
15 O :fxyy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111
16 O :fxzz -0.0043 0.0070 0.0017 0.1012 0.0087 0.0007 -0.0175
Orbital 8 9 10 11
1 C :px -0.0000 -0.1699 0.1493 -0.6762
2 C :px 0.0000 0.5172 -0.4116 5.5946
3 C :px -0.0000 0.1444 -0.3700 -0.5053
4 C :dxz 0.0000 0.7744 0.8059 -0.0866
5 C :dxz -0.0000 -0.3059 -0.8494 -0.2261
6 C :fxxx -0.2037 -0.0931 0.1341 -0.8043
7 C :fxyy 0.6111 -0.0931 0.1341 -0.8043
8 C :fxzz -0.0000 0.1045 -0.4328 -1.0811
9 O :px -0.0000 -2.6110 1.8343 -0.6515
10 O :px 0.0000 3.9942 -2.6401 1.2844
11 O :px 0.0000 0.2216 0.3263 0.2007
12 O :dxz -0.0000 -0.0230 0.0124 0.0512
13 O :dxz -0.0000 0.3665 -0.3721 -0.3805
14 O :fxxx -0.0068 -0.2939 0.1766 -0.0820
15 O :fxyy 0.0205 -0.2939 0.1766 -0.0820
16 O :fxzz 0.0000 -0.2336 0.2863 -0.1294
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py -0.4053 -0.7575 0.2391 0.2629 0.0556 4.4316 -1.2528
2 C :py 0.0234 0.1554 1.6465 -0.2168 -0.1283 -6.6394 2.5850
3 C :py 0.0383 -0.4546 -1.4367 -0.7712 0.4331 -0.4615 0.4032
4 C :dyz -0.0225 0.0109 0.0120 0.0053 -0.0214 -0.0029 -0.1681
5 C :dyz -0.0434 0.0090 -0.0003 -0.2272 1.2769 0.1525 0.9138
6 C :fxxy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380
7 C :fyyy -0.0002 -0.0135 -0.1102 0.0192 0.0093 0.4591 -0.1380
8 C :fyzz -0.0083 -0.0096 -0.1143 -0.0101 0.0388 0.4985 -0.2215
9 O :py -0.8022 0.5209 -0.0322 -0.2549 -0.1462 0.1347 -0.0450
10 O :py 0.0041 -0.0977 0.0367 -1.3992 -0.3144 0.0163 0.1156
11 O :py -0.0122 0.2610 0.0396 1.8346 -0.5886 -0.2618 -0.7901
12 O :dyz 0.0081 0.0055 -0.0065 0.0156 -0.0283 -0.0012 0.0010
13 O :dyz 0.0282 0.0075 -0.0362 -0.0298 0.0230 0.2729 1.1775
14 O :fxxy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111
15 O :fyyy -0.0002 0.0077 -0.0043 0.0958 0.0223 0.0028 -0.0111
16 O :fyzz -0.0043 0.0070 0.0017 0.1012 0.0087 0.0007 -0.0175
Orbital 8 9 10 11
1 C :py 0.0000 -0.1699 0.1493 -0.6762
2 C :py 0.0000 0.5172 -0.4116 5.5946
3 C :py -0.0000 0.1444 -0.3700 -0.5053
4 C :dyz 0.0000 0.7744 0.8059 -0.0866
5 C :dyz 0.0000 -0.3059 -0.8494 -0.2261
6 C :fxxy 0.6111 -0.0931 0.1341 -0.8043
7 C :fyyy -0.2037 -0.0931 0.1341 -0.8043
8 C :fyzz -0.0000 0.1045 -0.4328 -1.0811
9 O :py -0.0000 -2.6110 1.8343 -0.6515
10 O :py 0.0000 3.9942 -2.6401 1.2844
11 O :py -0.0000 0.2216 0.3263 0.2007
12 O :dyz 0.0000 -0.0230 0.0124 0.0512
13 O :dyz -0.0000 0.3665 -0.3721 -0.3805
14 O :fxxy 0.0205 -0.2939 0.1766 -0.0820
15 O :fyyy -0.0068 -0.2939 0.1766 -0.0820
16 O :fyzz -0.0000 -0.2336 0.2863 -0.1294
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy -0.0293 0.0107 0.3334 1.1320 0.0659 -0.0120
2 C :dxy 0.9914 -0.3286 -0.0923 -0.6164 0.0761 0.1178
3 C :fxyz 0.0143 0.1316 0.9544 -0.3101 0.3162 0.1347
4 O :dxy 0.0056 -0.0122 0.0008 0.0061 -0.1552 1.1626
5 O :dxy 0.0829 0.9880 -0.3711 0.1607 -0.0308 -0.6485
6 O :fxyz 0.0002 -0.0062 -0.0926 -0.0119 1.0160 0.1649
Total CPU time used in SIRIUS : 0.42 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 14:42:18 2019
Host name : nazare066.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -113.1384421222660990
Iter. 1: Coupled cluster CC2 energy : -113.1369893216450748
Iter. 2: Coupled cluster CC2 energy : -113.1490148624085776
Iter. 3: Coupled cluster CC2 energy : -113.1550807846873568
Iter. 4: Coupled cluster CC2 energy : -113.1547291395797714
Iter. 5: Coupled cluster CC2 energy : -113.1546268398323747
Iter. 6: Coupled cluster CC2 energy : -113.1546628107940222
Iter. 7: Coupled cluster CC2 energy : -113.1546625568233395
Iter. 8: Coupled cluster CC2 energy : -113.1546602501501866
Iter. 9: Coupled cluster CC2 energy : -113.1546602796785805
Iter. 10: Coupled cluster CC2 energy : -113.1546603927590553
Iter. 11: Coupled cluster CC2 energy : -113.1546604043743400
Iter. 12: Coupled cluster CC2 energy : -113.1546604301339727
Iter. 13: Coupled cluster CC2 energy : -113.1546604320248122
CC2 energy converged to within 0.10D-07 is -113.154660432025
Final 2-norm of the CC vector function: 8.03383921D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7296828864
Total MP2 energy: -113.1384421223
Total CC2 energy: -113.1546604320
+--------------------------------------------+
! 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.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3075595673 8.3691215522
2 0.4067500128 11.0682308761
3 0.5265178232 14.3272787810
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.847100864763945
@@ 1 2 -112.747910419211664
@@ 1 3 -112.628142608806911
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5101 %
Double Excitation Contribution : 4.4899 %
||T1||/||T2|| : 4.6122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.674847 |
| 3 3 | 1 1 | 151 | | 0.674847 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.086292 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.043315 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.086292 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.043315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9641
Printed all single excitations greater than 0.195459
Printed all double excitations greater than 0.042379
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0682 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4446 %
Double Excitation Contribution : 7.5554 %
||T1||/||T2|| : 3.4979
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 | | 0.256666 |
| 2 2 | 1 1 | 136 | | 0.620021 |
| 3 3 | 1 1 | 151 | | 0.620021 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093547 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.154503 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.093547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9360
Printed all single excitations greater than 0.192296
Printed all double excitations greater than 0.054974
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9782 %
Double Excitation Contribution : 5.0218 %
||T1||/||T2|| : 4.3489
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 | | 0.905873 |
| 1 1 | 2 5 | 110 | | -0.224202 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.079298 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.079298 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.048372 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.194914
Printed all double excitations greater than 0.044819
--------------------------
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.151
Start vector guessed from diagonal
... selected element no.136
Start vector guessed from diagonal
... selected element no.109
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2409733858 6.5572193843
2 0.2704122067 7.3582904522
3 0.4770703744 12.9817452532
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.913687046263831
@@ 1 2 -112.884248225303352
@@ 1 3 -112.677590057615561
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8093 %
Double Excitation Contribution (+/-): 0.6552 % / 0.5355 %
||T1||/||T2|| : 9.1096
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.680103 |
| 3 3 | 1 1 | 151 | | 0.680103 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.058150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9636
Printed all single excitations greater than 0.198806
Printed all double excitations greater than 0.021824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6226 %
Double Excitation Contribution (+/-): 0.2784 % / 1.0990 %
||T1||/||T2|| : 8.4618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.682604 |
| 3 3 | 1 1 | 151 | | -0.682604 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.068074 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023472
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5394 %
Double Excitation Contribution (+/-): 0.4647 % / 0.9959 %
||T1||/||T2|| : 8.2136
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 | | 0.956910 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.029610 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037968 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.029610 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037968 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.198534
Printed all double excitations greater than 0.024171
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2744331105 7.4677048102
2 0.4740107848 12.8984895855
3 0.5528769894 15.0445481800
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.880227321509011
@@ 2 2 -112.680649647201605
@@ 2 3 -112.601783442604429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3194 %
Double Excitation Contribution : 4.6806 %
||T1||/||T2|| : 4.5127
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 | | 0.939988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.102206 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084715 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.052581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0529 %
Double Excitation Contribution : 8.9471 %
||T1||/||T2|| : 3.1901
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 | | 0.910672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.068901 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.064675 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.118855 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.150272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.190843
Printed all double excitations greater than 0.059823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5570 %
Double Excitation Contribution : 5.4430 %
||T1||/||T2|| : 4.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.953847 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 8 5 5 | 67 116 | 12487 | 0.046848 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.119194 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.061974 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.097736 |
| 4 1 3 1 | 6 8 1 5 | 108 116 | 12528 | 0.050678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 76
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2048226524 5.5735078898
2 0.4015105864 10.9256588312
3 0.5314671213 14.4619560322
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.949837779607279
@@ 2 2 -112.753149845612910
@@ 2 3 -112.623193310739779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.2612 % / 0.6526 %
||T1||/||T2|| : 10.4132
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 | | 0.962416 |
| 2 1 | 2 5 | 62 | | -0.224029 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.024721 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024747 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.032674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6859 %
Double Excitation Contribution (+/-): 0.6520 % / 1.6621 %
||T1||/||T2|| : 6.4972
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 | | 0.953775 |
| 2 1 | 2 4 | 47 | | -0.222962 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041717 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.038322 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041646 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.036898 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.050043 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.037756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3932 %
Double Excitation Contribution (+/-): 0.4557 % / 1.1511 %
||T1||/||T2|| : 7.8252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.967846 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.053497 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | (-) 12513 | -0.026217 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.041174 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.047730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025352
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2744331105 7.4677048102
2 0.4740107848 12.8984895855
3 0.5528769894 15.0445481800
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.880227321509011
@@ 3 2 -112.680649647201605
@@ 3 3 -112.601783442604443
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3194 %
Double Excitation Contribution : 4.6806 %
||T1||/||T2|| : 4.5127
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 | | 0.939988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084715 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.102206 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.052581 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.195263
Printed all double excitations greater than 0.043270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0529 %
Double Excitation Contribution : 8.9471 %
||T1||/||T2|| : 3.1901
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 | | 0.910672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.064675 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.068901 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.150272 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.118855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.190843
Printed all double excitations greater than 0.059823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5570 %
Double Excitation Contribution : 5.4430 %
||T1||/||T2|| : 4.1680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.953847 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.097736 |
| 3 1 1 1 | 3 18 1 5 | 3 126 | 13503 | 0.050678 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.119194 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.061974 |
| 1 1 3 1 | 4 17 1 5 | 85 125 | 13477 | 0.046848 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.194481
Printed all double excitations greater than 0.046660
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2048226524 5.5735078898
2 0.4015105864 10.9256588312
3 0.5314671213 14.4619560322
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.949837779607279
@@ 3 2 -112.753149845612910
@@ 3 3 -112.623193310739794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0862 %
Double Excitation Contribution (+/-): 0.2612 % / 0.6526 %
||T1||/||T2|| : 10.4132
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 | | 0.962416 |
| 3 1 | 2 5 | 62 | | -0.224029 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.032674 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.024721 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9893
Printed all single excitations greater than 0.199084
Printed all double excitations greater than 0.019118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6859 %
Double Excitation Contribution (+/-): 0.6520 % / 1.6621 %
||T1||/||T2|| : 6.4972
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 | | 0.953775 |
| 3 1 | 2 4 | 47 | | -0.222962 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.041646 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.041717 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.037756 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.050043 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.036898 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.038322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9847
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3932 %
Double Excitation Contribution (+/-): 0.4557 % / 1.1511 %
||T1||/||T2|| : 7.8252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.967846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.047730 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.053497 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | (-) 13518 | -0.026217 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.041174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9717
Printed all single excitations greater than 0.198387
Printed all double excitations greater than 0.025352
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2959090494 8.0520948354
2 0.3075592763 8.3691136335
3 0.6716024845 18.2752332414
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.858751382588224
@@ 4 2 -112.847101155770815
@@ 4 3 -112.483057947551060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0521 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8580 %
Double Excitation Contribution : 5.1420 %
||T1||/||T2|| : 4.2951
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 | | -0.671529 |
| 3 2 | 1 1 | 31 | | 0.671609 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.076828 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.076818 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.076819 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.076827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.194790
Printed all double excitations greater than 0.045352
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3691 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9473 %
Double Excitation Contribution : 6.0527 %
||T1||/||T2|| : 3.9397
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 | | 0.669309 |
| 3 2 | 1 1 | 31 | | 0.669298 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.082228 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.082230 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.088934 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.088933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9619
Printed all single excitations greater than 0.193853
Printed all double excitations greater than 0.049205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3048 %
Double Excitation Contribution : 7.6952 %
||T1||/||T2|| : 3.4634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.661955 |
| 3 2 | 2 1 | 32 | | 0.661935 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.104015 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.104012 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.099777 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.099780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.192151
Printed all double excitations greater than 0.055481
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2704110127 7.3582579600
2 0.2943264724 8.0090307226
3 0.6705397420 18.2463145480
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.884249419368359
@@ 4 2 -112.860333959663166
@@ 4 3 -112.484120690010926
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3583 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6225 %
Double Excitation Contribution (+/-): 0.2784 % / 1.0991 %
||T1||/||T2|| : 8.4615
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 | | 0.682600 |
| 3 2 | 1 1 | 31 | | 0.682607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.032344 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.032346 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.035731 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.035729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.198618
Printed all double excitations greater than 0.023473
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0090 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3017 %
Double Excitation Contribution (+/-): 0.3119 % / 1.3864 %
||T1||/||T2|| : 7.6081
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 | | -0.683761 |
| 3 2 | 1 1 | 31 | | 0.683761 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.035609 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.035612 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.042439 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.042434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026064
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5922 %
Double Excitation Contribution (+/-): 0.6068 % / 1.8011 %
||T1||/||T2|| : 6.3664
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.680734 |
| 3 2 | 2 1 | 32 | | 0.680718 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.035217 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.050864 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.050864 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.048661 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.035216 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.048662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.197577
Printed all double excitations greater than 0.031034
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1546604320248122
Iter. 1: Coupled cluster CCSD energy : -113.1169558412268685
Iter. 2: Coupled cluster CCSD energy : -113.1302065468383233
Iter. 3: Coupled cluster CCSD energy : -113.1343426468322093
Iter. 4: Coupled cluster CCSD energy : -113.1345815642583545
Iter. 5: Coupled cluster CCSD energy : -113.1345855895764316
Iter. 6: Coupled cluster CCSD energy : -113.1345085213405355
Iter. 7: Coupled cluster CCSD energy : -113.1344804316468213
Iter. 8: Coupled cluster CCSD energy : -113.1344769706603017
Iter. 9: Coupled cluster CCSD energy : -113.1344746976962057
Iter. 10: Coupled cluster CCSD energy : -113.1344750149141305
Iter. 11: Coupled cluster CCSD energy : -113.1344746214624735
Iter. 12: Coupled cluster CCSD energy : -113.1344746004646424
Iter. 13: Coupled cluster CCSD energy : -113.1344745895785593
Iter. 14: Coupled cluster CCSD energy : -113.1344745926004549
CCSD energy converged to within 0.10D-07 is -113.134474592600
Final 2-norm of the CC vector function: 7.57515099D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1546604320
Total CCSD energy: -113.1344745926
+--------------------------------------------+
! 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 0.2827330905 7.6935587535
2 0.4274963226 11.6327666828
3 0.5343797767 14.5412134166
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.851741502135098
@@ 1 2 -112.706978269993186
@@ 1 3 -112.600094815944402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4678 %
Double Excitation Contribution : 6.5322 %
||T1||/||T2|| : 3.7827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.666535 |
| 3 3 | 1 1 | 151 | | 0.666535 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.108675 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.055266 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.108675 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.055266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193357
Printed all double excitations greater than 0.051116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6286 %
Double Excitation Contribution : 7.3714 %
||T1||/||T2|| : 3.5449
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 | | 0.307267 |
| 2 2 | 1 1 | 136 | | 0.604974 |
| 3 3 | 1 1 | 151 | | 0.604974 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.099220 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.103961 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.099220 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.059886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.192488
Printed all double excitations greater than 0.054300
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5412 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0123 %
Double Excitation Contribution : 6.9877 %
||T1||/||T2|| : 3.6484
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 | | 0.868589 |
| 1 1 | 2 5 | 110 | | -0.237730 |
| 2 2 | 1 1 | 136 | | -0.216867 |
| 3 3 | 1 1 | 151 | | -0.216867 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.069032 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053503 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.069032 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053503 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.192886
Printed all double excitations greater than 0.052869
--------------------------
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 0.2207975901 6.0082080572
2 0.2519482596 6.8558608926
3 0.4800368987 13.0624684855
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.913677002486068
@@ 1 2 -112.882526333014340
@@ 1 3 -112.654437693901315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8047 %
Double Excitation Contribution (+/-): 0.5678 % / 0.6275 %
||T1||/||T2|| : 9.0917
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.679572 |
| 3 3 | 1 1 | 151 | | 0.679572 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.053329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.198801
Printed all double excitations greater than 0.021866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5104 %
Double Excitation Contribution (+/-): 0.1912 % / 1.2984 %
||T1||/||T2|| : 8.1321
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.681711 |
| 3 3 | 1 1 | 151 | | -0.681711 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.073071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2030 %
Double Excitation Contribution (+/-): 0.2992 % / 1.4978 %
||T1||/||T2|| : 7.3925
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 | | 0.949287 |
| 1 1 | 4 5 | 112 | | 0.215542 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.035446 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.030191 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.035446 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.030191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198195
Printed all double excitations greater than 0.026810
*******************************************************************************
--------------------------
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 0.2714512075 7.3865631010
2 0.4630886465 12.6012830826
3 0.5452586347 14.8372422034
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.863023385119263
@@ 2 2 -112.671385946121518
@@ 2 3 -112.589215957871360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6834 %
Double Excitation Contribution : 5.3166 %
||T1||/||T2|| : 4.2201
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 | | 0.938317 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.105904 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071223 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.050349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.194611
Printed all double excitations greater than 0.046116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9592 %
Double Excitation Contribution : 20.0408 %
||T1||/||T2|| : 1.9975
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 | | 0.857972 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.153092 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.310321 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.164536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.178840
Printed all double excitations greater than 0.089534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2892 %
Double Excitation Contribution : 6.7108 %
||T1||/||T2|| : 3.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.949108 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.130126 |
| 1 1 2 1 | 18 8 1 5 | 93 116 | 12513 | 0.069187 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.078801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193173
Printed all double excitations greater than 0.051810
*******************************************************************************
--------------------------
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 0.1991823780 5.4200282156
2 0.4002380542 10.8910314671
3 0.5204014841 14.1608447269
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.935292214599343
@@ 2 2 -112.734236538445600
@@ 2 3 -112.614073108513765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8989 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9081 %
||T1||/||T2|| : 9.4771
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 | | 0.959270 |
| 2 1 | 2 5 | 62 | | -0.232147 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.033698 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.021806 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.027429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3767 %
Double Excitation Contribution (+/-): 0.3757 % / 2.2476 %
||T1||/||T2|| : 6.0926
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 | | 0.949591 |
| 2 1 | 2 4 | 47 | | -0.220299 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.042412 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.034322 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.075234 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.055470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8819 %
Double Excitation Contribution (+/-): 0.3102 % / 1.8079 %
||T1||/||T2|| : 6.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.958347 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.046655 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.060077 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.040664 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | 0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029107
*******************************************************************************
--------------------------
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 0.2714512075 7.3865631010
2 0.4630886465 12.6012830826
3 0.5452586347 14.8372422034
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.863023385119249
@@ 3 2 -112.671385946121518
@@ 3 3 -112.589215957871360
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6834 %
Double Excitation Contribution : 5.3166 %
||T1||/||T2|| : 4.2201
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 | | 0.938317 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071223 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.105904 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.050349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9483
Printed all single excitations greater than 0.194611
Printed all double excitations greater than 0.046116
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6013 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.9592 %
Double Excitation Contribution : 20.0408 %
||T1||/||T2|| : 1.9975
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 | | 0.857972 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.310321 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.153092 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.164536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9396
Printed all single excitations greater than 0.178840
Printed all double excitations greater than 0.089534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2892 %
Double Excitation Contribution : 6.7108 %
||T1||/||T2|| : 3.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.949108 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.078801 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.130126 |
| 3 1 1 1 | 3 18 2 5 | 18 126 | 13518 | 0.069187 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193173
Printed all double excitations greater than 0.051810
*******************************************************************************
--------------------------
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 0.1991823780 5.4200282156
2 0.4002380542 10.8910314671
3 0.5204014841 14.1608447269
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.935292214599329
@@ 3 2 -112.734236538445586
@@ 3 3 -112.614073108513779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8989 %
Double Excitation Contribution (+/-): 0.1930 % / 0.9081 %
||T1||/||T2|| : 9.4771
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 | | 0.959270 |
| 3 1 | 2 5 | 62 | | -0.232147 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.033698 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.021806 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.027429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9882
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020987
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3767 %
Double Excitation Contribution (+/-): 0.3757 % / 2.2476 %
||T1||/||T2|| : 6.0926
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 | | 0.949591 |
| 3 1 | 2 4 | 47 | | -0.220299 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.042412 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.075234 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.034322 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.055470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.197359
Printed all double excitations greater than 0.032393
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8819 %
Double Excitation Contribution (+/-): 0.3102 % / 1.8079 %
||T1||/||T2|| : 6.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.958347 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.046655 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.040664 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.060077 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | 0.035824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.197871
Printed all double excitations greater than 0.029107
*******************************************************************************
--------------------------
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 0.2779994491 7.5647498190
2 0.2827325059 7.6935428466
3 0.6461673056 17.5831068158
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.856475143524861
@@ 4 2 -112.851742086702643
@@ 4 3 -112.488307287031148
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6004 %
Double Excitation Contribution : 6.3996 %
||T1||/||T2|| : 3.8244
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 | | -0.666442 |
| 3 2 | 1 1 | 31 | | 0.666445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.089756 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.089755 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.089755 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.089756 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.193495
Printed all double excitations greater than 0.050595
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0342 %
Double Excitation Contribution : 8.9658 %
||T1||/||T2|| : 3.1864
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 | | 0.657804 |
| 3 2 | 1 1 | 31 | | 0.657804 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.060607 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.101562 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.101562 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.112952 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.112952 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5831 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8608 %
Double Excitation Contribution : 97.1392 %
||T1||/||T2|| : 0.1716
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 | | 0.040642 |
| 3 2 | 1 1 | 31 | | 0.040645 |
| 4 1 | 1 5 | 25 | | 0.152160 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.900989 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.198054 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.198055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9574
Printed all single excitations greater than 0.033828
Printed all double excitations greater than 0.197118
*******************************************************************************
--------------------------
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 0.2519493302 6.8558900256
2 0.2713640925 7.3841925820
3 0.6046592515 16.4536152075
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.882525262395873
@@ 4 2 -112.863110500094947
@@ 4 3 -112.529815341144456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5104 %
Double Excitation Contribution (+/-): 0.1912 % / 1.2984 %
||T1||/||T2|| : 8.1322
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 | | 0.681711 |
| 3 2 | 1 1 | 31 | | 0.681711 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031843 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.031843 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.041226 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.041226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.198505
Printed all double excitations greater than 0.024410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3842 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8117 %
Double Excitation Contribution (+/-): 0.2012 % / 1.9871 %
||T1||/||T2|| : 6.6857
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 | | -0.681385 |
| 3 2 | 1 1 | 31 | | 0.681385 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.031365 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037484 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.037484 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.053073 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.053073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.197800
Printed all double excitations greater than 0.029586
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.2927 %
Double Excitation Contribution (+/-): 7.0941 % / 91.6132 %
||T1||/||T2|| : 0.1144
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 | | -0.077990 |
| 3 2 | 1 1 | 31 | | 0.077990 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.238337 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.862541 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.208732 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.208732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.022739
Printed all double excitations greater than 0.198703
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -113.1344745926004549
Iter. 1: Coupled cluster CC3 energy : -113.1626006055337115
Iter. 2: Coupled cluster CC3 energy : -113.1596360534632169
Iter. 3: Coupled cluster CC3 energy : -113.1605935192617522
Iter. 4: Coupled cluster CC3 energy : -113.1610062752374546
Iter. 5: Coupled cluster CC3 energy : -113.1609875220658381
Iter. 6: Coupled cluster CC3 energy : -113.1610028590021813
Iter. 7: Coupled cluster CC3 energy : -113.1610065911651617
Iter. 8: Coupled cluster CC3 energy : -113.1610062226370559
Iter. 9: Coupled cluster CC3 energy : -113.1610062241996246
CC3 energy converged to within 0.10D-07 is -113.161006224200
Final 2-norm of the CC vector function: 2.79394271D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1344745926
Total CC3 energy: -113.1610062242
+--------------------------------------------+
! 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= 0.534380
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2847807664 7.7492788499
2 0.4214056166 11.4670301424
3 0.5210487892 14.1784587948
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.876225457806015
@@ 1 2 -112.739600607567482
@@ 1 3 -112.639957435008213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7493 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4046 %
Double Excitation Contribution : 8.5954 %
||T1||/||T2|| : 3.2610
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.659472 |
| 3 3 | 1 1 | 151 | | 0.659472 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.130704 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.070271 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130704 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.070271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191212
Printed all double excitations greater than 0.058636
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8415 %
Double Excitation Contribution : 12.1585 %
||T1||/||T2|| : 2.6879
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 | | 0.330317 |
| 2 2 | 1 1 | 136 | | 0.580011 |
| 3 3 | 1 1 | 151 | | 0.580011 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.133801 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.152758 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.133801 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.088514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9214
Printed all single excitations greater than 0.187448
Printed all double excitations greater than 0.069738
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1193 %
Double Excitation Contribution : 9.8807 %
||T1||/||T2|| : 3.0201
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 | | 0.857665 |
| 1 1 | 2 5 | 110 | | -0.262702 |
| 2 2 | 1 1 | 136 | | -0.193244 |
| 3 3 | 1 1 | 151 | | -0.193244 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080576 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066838 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063257 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080576 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066838 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.189862
Printed all double excitations greater than 0.062867
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= 0.521049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284829 7.750580
2 0.421371 11.466079
3 0.521141 14.180968
Converged root to diff. -0.000092 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.639865231644649
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4230 %
Double Excitation Contribution : 8.5770 %
||T1||/||T2|| : 3.2648
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.659540 |
| 3 3 | 1 1 | 151 | | 0.659540 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.130496 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.070140 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130496 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.070140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9560
Printed all single excitations greater than 0.191231
Printed all double excitations greater than 0.058573
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4661 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9032 %
Double Excitation Contribution : 12.0968 %
||T1||/||T2|| : 2.6957
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 | | 0.329665 |
| 2 2 | 1 1 | 136 | | 0.580472 |
| 3 3 | 1 1 | 151 | | 0.580472 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.133409 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.151988 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.133409 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.088399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9215
Printed all single excitations greater than 0.187513
Printed all double excitations greater than 0.069561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1810 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1483 %
Double Excitation Contribution : 9.8517 %
||T1||/||T2|| : 3.0250
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 | | 0.857933 |
| 1 1 | 2 5 | 110 | | -0.262626 |
| 2 2 | 1 1 | 136 | | -0.193126 |
| 3 3 | 1 1 | 151 | | -0.193126 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080489 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.066756 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.063199 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080489 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.066756 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.063199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189893
Printed all double excitations greater than 0.062775
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= 0.421371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285188 7.760368
2 0.421185 11.461035
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= 0.421185
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285189 7.760375
2 0.421185 11.461023
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.739821361856826
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5628 %
Double Excitation Contribution : 8.4372 %
||T1||/||T2|| : 3.2943
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.660053 |
| 3 3 | 1 1 | 151 | | 0.660053 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.128879 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.069195 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.128879 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.069195 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191377
Printed all double excitations greater than 0.058094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3231 %
Double Excitation Contribution : 11.6769 %
||T1||/||T2|| : 2.7503
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 | | 0.325250 |
| 2 2 | 1 1 | 136 | | 0.583589 |
| 3 3 | 1 1 | 151 | | 0.583589 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.130727 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.146933 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.130727 |
| 2 3 3 2 | 1 1 1 1 | 46 31 | 26533 | -0.087434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.187961
Printed all double excitations greater than 0.068343
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285643 7.772754
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285643 7.772739
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.875363318586835
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7264 %
Double Excitation Contribution : 8.2736 %
||T1||/||T2|| : 3.3297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | -0.660652 |
| 3 3 | 1 1 | 151 | | 0.660652 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.126994 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.068070 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.126994 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.068070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191548
Printed all double excitations greater than 0.057528
--------------------------
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= 0.480037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2289409567 6.2298003339
2 0.2577652059 7.0141480524
3 0.4679829243 12.7344631577
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.932065267507411
@@ 1 2 -112.903241018347643
@@ 1 3 -112.693023299868130
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3528 %
Double Excitation Contribution (+/-): 0.9170 % / 0.7302 %
||T1||/||T2|| : 7.7271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.678521 |
| 3 3 | 1 1 | 151 | | 0.678521 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.073078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198346
Printed all double excitations greater than 0.025669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9022 %
Double Excitation Contribution (+/-): 0.2175 % / 1.8804 %
||T1||/||T2|| : 6.8314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.679973 |
| 3 3 | 1 1 | 151 | | -0.679973 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.095712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197891
Printed all double excitations greater than 0.028968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6151 %
Double Excitation Contribution (+/-): 0.3673 % / 2.0175 %
||T1||/||T2|| : 6.3977
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 | | 0.948048 |
| 1 1 | 4 5 | 112 | | 0.209592 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.041007 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.036456 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031746 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.041007 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.036456 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031746 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034956 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197601
Printed all double excitations greater than 0.030886
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= 0.467983
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228934 6.229621
2 0.257778 7.014498
3 0.468081 12.737130
Converged root to diff. -0.000098 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.692925288150590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3565 %
Double Excitation Contribution (+/-): 0.9139 % / 0.7296 %
||T1||/||T2|| : 7.7359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.678533 |
| 3 3 | 1 1 | 151 | | 0.678533 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.072925 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198350
Printed all double excitations greater than 0.025640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9067 %
Double Excitation Contribution (+/-): 0.2172 % / 1.8761 %
||T1||/||T2|| : 6.8389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.679986 |
| 3 3 | 1 1 | 151 | | -0.679986 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.095558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197896
Printed all double excitations greater than 0.028937
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6172 %
Double Excitation Contribution (+/-): 0.3669 % / 2.0159 %
||T1||/||T2|| : 6.4006
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 | | 0.948066 |
| 1 1 | 4 5 | 112 | | 0.209594 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.040970 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.036450 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.031728 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.040970 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.036450 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.031728 |
| 1 2 2 1 | 1 1 1 5 | 76 61 | (-) 16606 | -0.034947 |
| 1 3 3 1 | 1 1 1 5 | 82 61 | (-) 22963 | -0.034947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030873
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= 0.257778
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228751 6.224620
2 0.257943 7.018977
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= 0.257943
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228751 6.224635
2 0.257943 7.018988
Converged root to diff. -0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -112.903063147719593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4232 %
Double Excitation Contribution (+/-): 0.8528 % / 0.7240 %
||T1||/||T2|| : 7.9005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.678758 |
| 3 3 | 1 1 | 151 | | 0.678758 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.069516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198417
Printed all double excitations greater than 0.025114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9935 %
Double Excitation Contribution (+/-): 0.2156 % / 1.7909 %
||T1||/||T2|| : 6.9884
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.680296 |
| 3 3 | 1 1 | 151 | | -0.680296 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.092111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9665
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028330
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228751
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228733 6.224152
Converged root to diff. 0.000018 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -112.932272827386399
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4306 %
Double Excitation Contribution (+/-): 0.8462 % / 0.7232 %
||T1||/||T2|| : 7.9196
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.678781 |
| 3 3 | 1 1 | 151 | | 0.678781 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.069146 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.198424
Printed all double excitations greater than 0.025055
*******************************************************************************
--------------------------
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= 0.545259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675601817 7.2806829033
2 0.4373596707 11.9011620370
3 0.5447395936 14.8231183771
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.893446042509026
@@ 2 2 -112.723646553511159
@@ 2 3 -112.616266630553383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8132 %
Double Excitation Contribution : 7.1868 %
||T1||/||T2|| : 3.5937
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 | | 0.933606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.132910 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.094126 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9726 %
Double Excitation Contribution : 39.0274 %
||T1||/||T2|| : 1.2499
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 | | 0.752014 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.225955 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.442254 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.256921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.156170
Printed all double excitations greater than 0.124944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4887 %
Double Excitation Contribution : 17.5113 %
||T1||/||T2|| : 2.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.891050 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.152809 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.092870 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.200855 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.190705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.181647
Printed all double excitations greater than 0.083693
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= 0.544740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267563 7.280759
2 0.437369 11.901409
3 0.544741 14.823160
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.616265100056864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8133 %
Double Excitation Contribution : 7.1867 %
||T1||/||T2|| : 3.5937
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 | | 0.933606 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.132910 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.094127 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9730 %
Double Excitation Contribution : 39.0270 %
||T1||/||T2|| : 1.2499
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 | | 0.752013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.225954 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.442254 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.256917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.156170
Printed all double excitations greater than 0.124943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4883 %
Double Excitation Contribution : 17.5117 %
||T1||/||T2|| : 2.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.891049 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.152809 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.092870 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.200856 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.190711 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.181646
Printed all double excitations greater than 0.083694
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= 0.437369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268170 7.297271
2 0.439071 11.947720
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= 0.439071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268161 7.297036
2 0.439042 11.946950
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.721963868058694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9214 %
Double Excitation Contribution : 7.0786 %
||T1||/||T2|| : 3.6231
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 | | 0.933857 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.131263 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.092507 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192791
Printed all double excitations greater than 0.053211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9098 %
Double Excitation Contribution : 38.0902 %
||T1||/||T2|| : 1.2749
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 | | 0.757627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.221574 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.437038 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.254476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.157366
Printed all double excitations greater than 0.123434
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269031 7.320710
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269027 7.320610
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.891978746303991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0684 %
Double Excitation Contribution : 6.9316 %
||T1||/||T2|| : 3.6642
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 | | 0.934210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.129019 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090373 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | 7537 | -0.054477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.052656
*******************************************************************************
--------------------------
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= 0.520401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1957051591 5.3254082750
2 0.3926002466 10.6831961500
3 0.4680751503 12.7369727528
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.965301065142143
@@ 2 2 -112.768405977643596
@@ 2 3 -112.692931073943669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4551 %
Double Excitation Contribution (+/-): 0.2706 % / 1.2743 %
||T1||/||T2|| : 7.9830
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 | | 0.958923 |
| 2 1 | 2 5 | 62 | | -0.220204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027263 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.043086 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.032189 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039791 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5802 %
Double Excitation Contribution (+/-): 0.9867 % / 5.4331 %
||T1||/||T2|| : 3.8180
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 | | 0.927085 |
| 2 1 | 2 4 | 47 | | -0.214590 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.067788 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.072272 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.130898 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.114956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2051 %
Double Excitation Contribution (+/-): 12.9520 % / 67.8429 %
||T1||/||T2|| : 0.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 2 1 | 77 | | 0.087693 |
| 2 1 | 1 4 | 46 | | -0.351351 |
| 2 1 | 1 5 | 61 | | -0.131509 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.324292 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.460011 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.590560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.087647
Printed all double excitations greater than 0.179772
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= 0.468075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196050 5.334793
2 0.392971 10.693298
3 0.469541 12.776858
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= 0.469541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196043 5.334604
2 0.392979 10.693504
3 0.469503 12.775837
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.691502823136190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.2687 % / 1.2660 %
||T1||/||T2|| : 8.0099
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 | | 0.958967 |
| 2 1 | 2 5 | 62 | | -0.220456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.027053 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042854 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.032069 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7472 %
Double Excitation Contribution (+/-): 0.9512 % / 5.3016 %
||T1||/||T2|| : 3.8720
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 | | 0.928230 |
| 2 1 | 2 4 | 47 | | -0.214702 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.066686 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.070629 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.129022 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.113299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193646
Printed all double excitations greater than 0.050011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9314 %
Double Excitation Contribution (+/-): 13.0010 % / 68.0676 %
||T1||/||T2|| : 0.4832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.090699 |
| 1 2 | 2 1 | 77 | | 0.089083 |
| 2 1 | 1 4 | 46 | | -0.346118 |
| 2 1 | 1 5 | 61 | | -0.131467 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.324871 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.459836 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.591804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.087021
Printed all double excitations greater than 0.180076
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= 0.392979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196514 5.347409
2 0.393476 10.707028
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= 0.393476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196512 5.347352
2 0.393479 10.707106
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -112.767527292946895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4794 %
Double Excitation Contribution (+/-): 0.2664 % / 1.2541 %
||T1||/||T2|| : 8.0477
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 | | 0.959024 |
| 2 1 | 2 5 | 62 | | -0.220839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026765 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.042520 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031856 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.039172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9663 %
Double Excitation Contribution (+/-): 0.9070 % / 5.1267 %
||T1||/||T2|| : 3.9463
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 | | 0.929732 |
| 2 1 | 2 4 | 47 | | -0.214866 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.065267 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.068530 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.126485 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.110979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049127
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197592 5.376754
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197588 5.376652
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -112.963417876453974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5122 %
Double Excitation Contribution (+/-): 0.2610 % / 1.2268 %
||T1||/||T2|| : 8.1371
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 | | 0.959145 |
| 2 1 | 2 5 | 62 | | -0.221672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026128 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041775 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.031379 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.038316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024395
*******************************************************************************
--------------------------
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= 0.545259
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2675601817 7.2806829033
2 0.4373596707 11.9011620370
3 0.5447395936 14.8231183771
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.893446042509026
@@ 3 2 -112.723646553511159
@@ 3 3 -112.616266630553383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2807 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8132 %
Double Excitation Contribution : 7.1868 %
||T1||/||T2|| : 3.5937
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 | | 0.933606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.094126 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.132910 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9726 %
Double Excitation Contribution : 39.0274 %
||T1||/||T2|| : 1.2499
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 | | 0.752014 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.442254 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.225955 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.256921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.156170
Printed all double excitations greater than 0.124944
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8231 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4887 %
Double Excitation Contribution : 17.5113 %
||T1||/||T2|| : 2.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.891050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.092870 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.152809 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.190705 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.200855 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.181647
Printed all double excitations greater than 0.083693
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= 0.544740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267563 7.280759
2 0.437369 11.901409
3 0.544741 14.823160
Converged root to diff. -0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.616265100056864
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2808 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8133 %
Double Excitation Contribution : 7.1867 %
||T1||/||T2|| : 3.5937
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 | | 0.933606 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.094127 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.132910 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.192679
Printed all double excitations greater than 0.053616
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9014 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.9730 %
Double Excitation Contribution : 39.0270 %
||T1||/||T2|| : 1.2499
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 | | 0.752013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.442254 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.225954 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.256917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.156170
Printed all double excitations greater than 0.124943
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4883 %
Double Excitation Contribution : 17.5117 %
||T1||/||T2|| : 2.1704
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.891049 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.092870 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.152809 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.190711 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.200856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9501
Printed all single excitations greater than 0.181646
Printed all double excitations greater than 0.083694
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= 0.437369
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268170 7.297271
2 0.439071 11.947720
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= 0.439071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268161 7.297036
2 0.439042 11.946950
Converged root to diff. 0.000028 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.721963868058694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9214 %
Double Excitation Contribution : 7.0786 %
||T1||/||T2|| : 3.6231
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 | | 0.933857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.092507 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.131263 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9491
Printed all single excitations greater than 0.192791
Printed all double excitations greater than 0.053211
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9470 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.9098 %
Double Excitation Contribution : 38.0902 %
||T1||/||T2|| : 1.2749
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 | | 0.757627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.437038 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.221574 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.254476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.157366
Printed all double excitations greater than 0.123434
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268161
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269031 7.320710
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269027 7.320610
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.891978746303991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0684 %
Double Excitation Contribution : 6.9316 %
||T1||/||T2|| : 3.6642
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 | | 0.934210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090373 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.129019 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | 7537 | -0.054477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.052656
*******************************************************************************
--------------------------
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= 0.520401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1957051591 5.3254082750
2 0.3926002466 10.6831961500
3 0.4680751503 12.7369727528
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.965301065142143
@@ 3 2 -112.768405977643582
@@ 3 3 -112.692931073943669
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4551 %
Double Excitation Contribution (+/-): 0.2706 % / 1.2743 %
||T1||/||T2|| : 7.9830
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 | | 0.958923 |
| 3 1 | 2 5 | 62 | | -0.220204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.043086 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.032189 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039791 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024859
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5802 %
Double Excitation Contribution (+/-): 0.9867 % / 5.4331 %
||T1||/||T2|| : 3.8180
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 | | 0.927085 |
| 3 1 | 2 4 | 47 | | -0.214590 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.067788 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.130898 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.072272 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.114956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.193474
Printed all double excitations greater than 0.050674
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.2051 %
Double Excitation Contribution (+/-): 12.9520 % / 67.8429 %
||T1||/||T2|| : 0.4875
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 2 1 | 83 | | 0.087693 |
| 3 1 | 1 4 | 46 | | -0.351351 |
| 3 1 | 1 5 | 61 | | -0.131509 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.460011 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.324292 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.590560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9022
Printed all single excitations greater than 0.087647
Printed all double excitations greater than 0.179772
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= 0.468075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196050 5.334793
2 0.392971 10.693298
3 0.469541 12.776858
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= 0.469541
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196043 5.334604
2 0.392979 10.693504
3 0.469503 12.775837
Converged root to diff. 0.000037 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.691502823136190
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.2687 % / 1.2660 %
||T1||/||T2|| : 8.0099
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 | | 0.958967 |
| 3 1 | 2 5 | 62 | | -0.220456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042854 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.032069 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039538 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.027053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6935 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7472 %
Double Excitation Contribution (+/-): 0.9512 % / 5.3016 %
||T1||/||T2|| : 3.8720
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 | | 0.928230 |
| 3 1 | 2 4 | 47 | | -0.214702 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.066686 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.129022 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.070629 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.113299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193646
Printed all double excitations greater than 0.050011
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.9314 %
Double Excitation Contribution (+/-): 13.0010 % / 68.0676 %
||T1||/||T2|| : 0.4832
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.090699 |
| 1 3 | 2 1 | 83 | | 0.089083 |
| 3 1 | 1 4 | 46 | | -0.346118 |
| 3 1 | 1 5 | 61 | | -0.131467 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.459836 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.324871 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.591804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.087021
Printed all double excitations greater than 0.180076
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= 0.392979
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196514 5.347409
2 0.393476 10.707028
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= 0.393476
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196512 5.347352
2 0.393479 10.707106
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -112.767527292946895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3474 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4794 %
Double Excitation Contribution (+/-): 0.2664 % / 1.2541 %
||T1||/||T2|| : 8.0477
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 | | 0.959024 |
| 3 1 | 2 5 | 62 | | -0.220839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.042520 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031856 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.039172 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9663 %
Double Excitation Contribution (+/-): 0.9070 % / 5.1267 %
||T1||/||T2|| : 3.9463
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 | | 0.929732 |
| 3 1 | 2 4 | 47 | | -0.214866 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.065267 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.126485 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.068530 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.110979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.193872
Printed all double excitations greater than 0.049127
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196512
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197592 5.376754
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.197592
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.197588 5.376652
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -112.963417876453960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3767 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5122 %
Double Excitation Contribution (+/-): 0.2610 % / 1.2268 %
||T1||/||T2|| : 8.1371
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 | | 0.959145 |
| 3 1 | 2 5 | 62 | | -0.221672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041775 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.031379 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.038316 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198507
Printed all double excitations greater than 0.024395
*******************************************************************************
--------------------------
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= 0.646167
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2801587235 7.6235066651
2 0.2843451517 7.7374251699
3 0.5475552006 14.8997349401
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.880847500693434
@@ 4 2 -112.876661072544536
@@ 4 3 -112.613451023584446
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6235 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5889 %
Double Excitation Contribution : 9.4111 %
||T1||/||T2|| : 3.1025
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 | | -0.655827 |
| 3 2 | 1 1 | 31 | | 0.655827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.116712 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.116712 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.116712 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.116712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.190356
Printed all double excitations greater than 0.061355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7186 %
Double Excitation Contribution : 12.2814 %
||T1||/||T2|| : 2.6725
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 | | 0.646032 |
| 3 2 | 1 1 | 31 | | 0.646032 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.077353 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.123610 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.123610 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136836 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.136836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9533
Printed all single excitations greater than 0.187316
Printed all double excitations greater than 0.070090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8997 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7358 %
Double Excitation Contribution : 98.2642 %
||T1||/||T2|| : 0.1329
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 | | 0.049345 |
| 3 2 | 1 1 | 31 | | 0.049345 |
| 4 1 | 1 4 | 19 | | -0.029578 |
| 4 1 | 1 5 | 25 | | 0.103316 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.896418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9055
Printed all single excitations greater than 0.026350
Printed all double excitations greater than 0.198257
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= 0.547555
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280423 7.630693
2 0.284732 7.747957
3 0.551256 15.000446
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= 0.551256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280408 7.630290
2 0.284714 7.747464
3 0.551123 14.996810
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= 0.551123
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280408 7.630302
2 0.284715 7.747480
3 0.551127 14.996941
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.609878764480641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8109 %
Double Excitation Contribution : 9.1891 %
||T1||/||T2|| : 3.1436
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 | | -0.656641 |
| 3 2 | 1 1 | 31 | | 0.656641 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.114763 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.114763 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.114763 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.114763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190590
Printed all double excitations greater than 0.060627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9596 %
Double Excitation Contribution : 12.0404 %
||T1||/||T2|| : 2.7028
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 | | 0.646925 |
| 3 2 | 1 1 | 31 | | 0.646925 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.076343 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.121968 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.121968 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.135052 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.135052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.187574
Printed all double excitations greater than 0.069399
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7522 %
Double Excitation Contribution : 98.2478 %
||T1||/||T2|| : 0.1335
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 | | 0.048639 |
| 3 2 | 1 1 | 31 | | 0.048639 |
| 4 1 | 1 4 | 19 | | -0.029710 |
| 4 1 | 1 5 | 25 | | 0.104747 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.896590 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9058
Printed all single excitations greater than 0.026474
Printed all double excitations greater than 0.198240
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= 0.284715
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281088 7.648802
2 0.285643 7.772736
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= 0.285643
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281086 7.648733
2 0.285640 7.772650
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.875366566263423
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2899 %
Double Excitation Contribution : 8.7101 %
||T1||/||T2|| : 3.2374
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 | | -0.658399 |
| 3 2 | 1 1 | 31 | | 0.658399 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110514 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.110514 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.110514 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191092
Printed all double excitations greater than 0.059026
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7727 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4879 %
Double Excitation Contribution : 11.5121 %
||T1||/||T2|| : 2.7725
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 | | 0.648886 |
| 3 2 | 1 1 | 31 | | 0.648886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.074078 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.118349 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.118349 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.131120 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.131120 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.188136
Printed all double excitations greater than 0.067859
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281086
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281098 7.649074
Converged root to diff. -0.000013 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.879907918786145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2899 %
Double Excitation Contribution : 8.7101 %
||T1||/||T2|| : 3.2374
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 | | -0.658399 |
| 3 2 | 1 1 | 31 | | 0.658399 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.110514 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.110514 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.110514 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.110514 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9570
Printed all single excitations greater than 0.191092
Printed all double excitations greater than 0.059026
*******************************************************************************
--------------------------
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= 0.604659
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2576999067 7.0123711709
2 0.2739077872 7.4534100343
3 0.5025076663 13.6739291765
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.903306317542985
@@ 4 2 -112.887098437047683
@@ 4 3 -112.658498557886134
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8363 %
Double Excitation Contribution (+/-): 0.2186 % / 1.9451 %
||T1||/||T2|| : 6.7244
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 | | 0.679735 |
| 3 2 | 1 1 | 31 | | 0.679735 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.042918 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.042918 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.055360 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.055360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197824
Printed all double excitations greater than 0.029419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9137 %
Double Excitation Contribution (+/-): 0.2414 % / 2.8449 %
||T1||/||T2|| : 5.6037
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 | | -0.678585 |
| 3 2 | 1 1 | 31 | | 0.678585 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.041609 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.047278 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.047278 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.066811 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.066811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035135
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6739 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1316 %
Double Excitation Contribution (+/-): 8.0076 % / 89.8609 %
||T1||/||T2|| : 0.1476
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 | | -0.099672 |
| 3 2 | 1 1 | 31 | | 0.099672 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.255435 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.841669 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.200626 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.200626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.029200
Printed all double excitations greater than 0.197857
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= 0.502508
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257753 7.013808
2 0.274201 7.461393
3 0.506496 13.782448
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= 0.506496
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257766 7.014177
2 0.274211 7.461670
3 0.506346 13.778389
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= 0.506346
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257766 7.014163
2 0.274211 7.461659
3 0.506352 13.778541
Converged root to diff. -0.000006 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.654654140053481
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8913 %
Double Excitation Contribution (+/-): 0.2176 % / 1.8911 %
||T1||/||T2|| : 6.8134
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 | | 0.679932 |
| 3 2 | 1 1 | 31 | | 0.679932 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.041893 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.041893 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.054245 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.054245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.197880
Printed all double excitations greater than 0.029043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9852 %
Double Excitation Contribution (+/-): 0.2397 % / 2.7752 %
||T1||/||T2|| : 5.6718
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 | | -0.678840 |
| 3 2 | 1 1 | 31 | | 0.678840 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.040950 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046320 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.046320 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.065704 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7785 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0719 %
Double Excitation Contribution (+/-): 7.9782 % / 89.9499 %
||T1||/||T2|| : 0.1455
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 | | -0.098317 |
| 3 2 | 1 1 | 31 | | 0.098317 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.254918 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.842554 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.201198 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.201198 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9355
Printed all single excitations greater than 0.028788
Printed all double excitations greater than 0.197917
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= 0.274211
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257928 7.018586
2 0.274812 7.478017
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= 0.274812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257930 7.018627
2 0.274813 7.478050
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -112.886192941963429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9876 %
Double Excitation Contribution (+/-): 0.2157 % / 1.7966 %
||T1||/||T2|| : 6.9780
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.680275 |
| 3 2 | 1 1 | 31 | | 0.680275 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.040091 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.040091 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.052252 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197977
Printed all double excitations greater than 0.028372
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1125 %
Double Excitation Contribution (+/-): 0.2365 % / 2.6510 %
||T1||/||T2|| : 5.7993
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 | | -0.679300 |
| 3 2 | 1 1 | 31 | | 0.679300 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.039744 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044625 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.044625 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.063694 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.063694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.197091
Printed all double excitations greater than 0.033985
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.257930
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257940 7.018894
Converged root to diff. -0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.903066604894889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9932 %
Double Excitation Contribution (+/-): 0.2156 % / 1.7912 %
||T1||/||T2|| : 6.9878
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 | | 0.680295 |
| 3 2 | 1 1 | 31 | | 0.680295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.039986 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.039986 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.052141 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.052141 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028333
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7296828864
Total MP2 energy: -113.1384421223
Total CC2 energy: -113.1546604320
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3075596 | 8.36912 | 67501.522 | 95.51 |
| ^1A1 | 2 | 0.4067500 | 11.06823 | 89271.308 | 92.44 |
| ^1A1 | 3 | 0.5265178 | 14.32728 | 115557.304 | 94.98 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2409734 | 6.55722 | 52887.545 | 98.81 |
| ^3A1 | 2 | 0.2704122 | 7.35829 | 59348.619 | 98.62 |
| ^3A1 | 3 | 0.4770704 | 12.98175 | 104704.844 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2744331 | 7.46770 | 60231.105 | 95.32 |
| ^1B1 | 2 | 0.4740108 | 12.89849 | 104033.341 | 91.05 |
| ^1B1 | 3 | 0.5528770 | 15.04455 | 121342.472 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2048227 | 5.57351 | 44953.376 | 99.09 |
| ^3B1 | 2 | 0.4015106 | 10.92566 | 88121.387 | 97.69 |
| ^3B1 | 3 | 0.5314671 | 14.46196 | 116643.549 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2744331 | 7.46770 | 60231.105 | 95.32 |
| ^1B2 | 2 | 0.4740108 | 12.89849 | 104033.341 | 91.05 |
| ^1B2 | 3 | 0.5528770 | 15.04455 | 121342.472 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2048227 | 5.57351 | 44953.376 | 99.09 |
| ^3B2 | 2 | 0.4015106 | 10.92566 | 88121.387 | 97.69 |
| ^3B2 | 3 | 0.5314671 | 14.46196 | 116643.549 | 98.39 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2959090 | 8.05209 | 64944.529 | 94.86 |
| ^1A2 | 2 | 0.3075593 | 8.36911 | 67501.458 | 93.95 |
| ^1A2 | 3 | 0.6716025 | 18.27523 | 147399.706 | 92.30 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2704110 | 7.35826 | 59348.357 | 98.62 |
| ^3A2 | 2 | 0.2943265 | 8.00903 | 64597.193 | 98.30 |
| ^3A2 | 3 | 0.6705397 | 18.24631 | 147166.461 | 97.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8471008648
2 ^1A1 -112.7479104192
3 ^1A1 -112.6281426088
1 ^3A1 -112.9136870463
2 ^3A1 -112.8842482253
3 ^3A1 -112.6775900576
1 ^1B1 -112.8802273215
2 ^1B1 -112.6806496472
3 ^1B1 -112.6017834426
1 ^3B1 -112.9498377796
2 ^3B1 -112.7531498456
3 ^3B1 -112.6231933107
1 ^1B2 -112.8802273215
2 ^1B2 -112.6806496472
3 ^1B2 -112.6017834426
1 ^3B2 -112.9498377796
2 ^3B2 -112.7531498456
3 ^3B2 -112.6231933107
1 ^1A2 -112.8587513826
2 ^1A2 -112.8471011558
3 ^1A2 -112.4830579476
1 ^3A2 -112.8842494194
2 ^3A2 -112.8603339597
3 ^3A2 -112.4841206900
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1546604320
Total CCSD energy: -113.1344745926
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2827331 | 7.69356 | 62052.740 | 93.47 |
| ^1A1 | 2 | 0.4274963 | 11.63277 | 93824.597 | 92.63 |
| ^1A1 | 3 | 0.5343798 | 14.54121 | 117282.803 | 93.01 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2207976 | 6.00821 | 48459.469 | 98.80 |
| ^3A1 | 2 | 0.2519483 | 6.85586 | 55296.251 | 98.51 |
| ^3A1 | 3 | 0.4800369 | 13.06247 | 105355.920 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2714512 | 7.38656 | 59576.653 | 94.68 |
| ^1B1 | 2 | 0.4630886 | 12.60128 | 101636.209 | 79.96 |
| ^1B1 | 3 | 0.5452586 | 14.83724 | 119670.437 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1991824 | 5.42003 | 43715.479 | 98.90 |
| ^3B1 | 2 | 0.4002381 | 10.89103 | 87842.099 | 97.38 |
| ^3B1 | 3 | 0.5204015 | 14.16084 | 114214.923 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2714512 | 7.38656 | 59576.653 | 94.68 |
| ^1B2 | 2 | 0.4630886 | 12.60128 | 101636.209 | 79.96 |
| ^1B2 | 3 | 0.5452586 | 14.83724 | 119670.437 | 93.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1991824 | 5.42003 | 43715.479 | 98.90 |
| ^3B2 | 2 | 0.4002381 | 10.89103 | 87842.099 | 97.38 |
| ^3B2 | 3 | 0.5204015 | 14.16084 | 114214.923 | 97.88 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2779994 | 7.56475 | 61013.826 | 93.60 |
| ^1A2 | 2 | 0.2827325 | 7.69354 | 62052.612 | 91.03 |
| ^1A2 | 3 | 0.6461673 | 17.58311 | 141817.330 | 2.86 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2519493 | 6.85589 | 55296.486 | 98.51 |
| ^3A2 | 2 | 0.2713641 | 7.38419 | 59557.534 | 97.81 |
| ^3A2 | 3 | 0.6046593 | 16.45362 | 132707.365 | 1.29 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8517415021
2 ^1A1 -112.7069782700
3 ^1A1 -112.6000948159
1 ^3A1 -112.9136770025
2 ^3A1 -112.8825263330
3 ^3A1 -112.6544376939
1 ^1B1 -112.8630233851
2 ^1B1 -112.6713859461
3 ^1B1 -112.5892159579
1 ^3B1 -112.9352922146
2 ^3B1 -112.7342365384
3 ^3B1 -112.6140731085
1 ^1B2 -112.8630233851
2 ^1B2 -112.6713859461
3 ^1B2 -112.5892159579
1 ^3B2 -112.9352922146
2 ^3B2 -112.7342365384
3 ^3B2 -112.6140731085
1 ^1A2 -112.8564751435
2 ^1A2 -112.8517420867
3 ^1A2 -112.4883072870
1 ^3A2 -112.8825252624
2 ^3A2 -112.8631105001
3 ^3A2 -112.5298153411
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1344745926
Total CC3 energy: -113.1610062242
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2856429 | 7.77274 | 62691.371 | 91.73 |
| ^1A1 | 2 | 0.4211849 | 11.46102 | 92439.392 | 88.32 |
| ^1A1 | 3 | 0.5211410 | 14.18097 | 114377.226 | 90.15 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2287334 | 6.22415 | 50201.177 | 98.43 |
| ^3A1 | 2 | 0.2579431 | 7.01899 | 56611.961 | 97.99 |
| ^3A1 | 3 | 0.4680809 | 12.73713 | 102731.890 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2690275 | 7.32061 | 59044.706 | 93.07 |
| ^1B1 | 2 | 0.4390424 | 11.94695 | 96358.658 | 61.91 |
| ^1B1 | 3 | 0.5447411 | 14.82316 | 119556.856 | 82.49 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1975883 | 5.37665 | 43365.629 | 98.51 |
| ^3B1 | 2 | 0.3934789 | 10.70711 | 86358.643 | 93.97 |
| ^3B1 | 3 | 0.4695034 | 12.77584 | 103044.085 | 18.93 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2690275 | 7.32061 | 59044.706 | 93.07 |
| ^1B2 | 2 | 0.4390424 | 11.94695 | 96358.658 | 61.91 |
| ^1B2 | 3 | 0.5447411 | 14.82316 | 119556.856 | 82.49 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1975883 | 5.37665 | 43365.629 | 98.51 |
| ^3B2 | 2 | 0.3934789 | 10.70711 | 86358.643 | 93.97 |
| ^3B2 | 3 | 0.4695034 | 12.77584 | 103044.085 | 18.93 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2810983 | 7.64907 | 61693.946 | 91.29 |
| ^1A2 | 2 | 0.2856397 | 7.77265 | 62690.658 | 88.49 |
| ^1A2 | 3 | 0.5511275 | 14.99694 | 120958.495 | 1.75 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2579396 | 7.01889 | 56611.202 | 97.99 |
| ^3A2 | 2 | 0.2748133 | 7.47805 | 60314.543 | 97.11 |
| ^3A2 | 3 | 0.5063521 | 13.77854 | 111131.436 | 2.07 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8753633186
2 ^1A1 -112.7398213619
3 ^1A1 -112.6398652316
1 ^3A1 -112.9322728274
2 ^3A1 -112.9030631477
3 ^3A1 -112.6929252882
1 ^1B1 -112.8919787463
2 ^1B1 -112.7219638681
3 ^1B1 -112.6162651001
1 ^3B1 -112.9634178765
2 ^3B1 -112.7675272929
3 ^3B1 -112.6915028231
1 ^1B2 -112.8919787463
2 ^1B2 -112.7219638681
3 ^1B2 -112.6162651001
1 ^3B2 -112.9634178765
2 ^3B2 -112.7675272929
3 ^3B2 -112.6915028231
1 ^1A2 -112.8799079188
2 ^1A2 -112.8753665663
3 ^1A2 -112.6098787645
1 ^3A2 -112.9030666049
2 ^3A2 -112.8861929420
3 ^3A2 -112.6546541401
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 30888.997 3104.516
Date and time (Linux) : Wed Oct 9 15:34:02 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 8 hours 34 minutes 50 seconds
Total wall time used in DALTON: 51 minutes 45 seconds
Date and time (Linux) : Wed Oct 9 15:34:02 2019
Host name : nazare066.cluster
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