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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:20:40 2019
Host name : nazare050.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 2.400
*******************************************************************
*********** 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 0.59 seconds
Total CPU time used in HERMIT: 0.62 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.683928 -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 15:20:40 2019
Host name : nazare050.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -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 : 0.402 0.081
.-----------------------------------.
| --- 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 15:20:40 2019
Host name : nazare050.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 : 0.47 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:20:40 2019
Host name : nazare050.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6660
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.4197
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -113.1109094114052169
Iter. 1: Coupled cluster CC2 energy : -113.1094559703390843
Iter. 2: Coupled cluster CC2 energy : -113.1213143969553840
Iter. 3: Coupled cluster CC2 energy : -113.1272815354247712
Iter. 4: Coupled cluster CC2 energy : -113.1269311678003646
Iter. 5: Coupled cluster CC2 energy : -113.1268398559994637
Iter. 6: Coupled cluster CC2 energy : -113.1268731833337284
Iter. 7: Coupled cluster CC2 energy : -113.1268724507684453
Iter. 8: Coupled cluster CC2 energy : -113.1268703048160233
Iter. 9: Coupled cluster CC2 energy : -113.1268703436139731
Iter. 10: Coupled cluster CC2 energy : -113.1268704637345479
Iter. 11: Coupled cluster CC2 energy : -113.1268704789478221
Iter. 12: Coupled cluster CC2 energy : -113.1268705046672522
Iter. 13: Coupled cluster CC2 energy : -113.1268705068157061
CC2 energy converged to within 0.10D-07 is -113.126870506816
Final 2-norm of the CC vector function: 7.58412460D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7296828864
Total MP2 energy: -113.1109094114
Total CC2 energy: -113.1268705068
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3076775972 8.3723333105
2 0.4068178685 11.0700773221
3 0.5262619609 14.3203164133
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.819192909604766
@@ 1 2 -112.720052638356592
@@ 1 3 -112.600608545909154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5185 %
Double Excitation Contribution : 4.4815 %
||T1||/||T2|| : 4.6167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.675041 |
| 3 3 | 1 1 | 97 | | -0.675041 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.086290 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.043177 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.086290 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.043177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.195467
Printed all double excitations greater than 0.042339
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4585 %
Double Excitation Contribution : 7.5415 %
||T1||/||T2|| : 3.5014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.257616 |
| 2 2 | 1 1 | 82 | | 0.620021 |
| 3 3 | 1 1 | 97 | | 0.620021 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093515 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.154447 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.093515 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9362
Printed all single excitations greater than 0.192311
Printed all double excitations greater than 0.054924
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3203 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9860 %
Double Excitation Contribution : 5.0140 %
||T1||/||T2|| : 4.3525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.905584 |
| 1 1 | 2 3 | 56 | | -0.224410 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.079290 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.079290 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.048475 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.194921
Printed all double excitations greater than 0.044784
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 97
Start vector guessed from diagonal
... selected element no. 82
Start vector guessed from diagonal
... selected element no. 55
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2411704361 6.5625813956
2 0.2705685717 7.3625453605
3 0.4767358594 12.9726426364
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.885700070758844
@@ 1 2 -112.856301935086137
@@ 1 3 -112.650134647429638
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8119 %
Double Excitation Contribution (+/-): 0.6539 % / 0.5342 %
||T1||/||T2|| : 9.1197
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.680270 |
| 3 3 | 1 1 | 97 | | 0.680270 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.058149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198808
Printed all double excitations greater than 0.021800
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6254 %
Double Excitation Contribution (+/-): 0.2775 % / 1.0972 %
||T1||/||T2|| : 8.4703
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.682779 |
| 3 3 | 1 1 | 97 | | -0.682779 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.068072 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023449
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.9726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5422 %
Double Excitation Contribution (+/-): 0.4640 % / 0.9939 %
||T1||/||T2|| : 8.2217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.957181 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (+) 3349 | 0.029629 |
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.037984 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (+) 4684 | 0.029629 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.037984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.198537
Printed all double excitations greater than 0.024148
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2748106937 7.4779793720
2 0.4755564108 12.9405482082
3 0.5524468048 15.0328422615
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.852059813089483
@@ 2 2 -112.651314095999396
@@ 2 3 -112.574423701996352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3224 %
Double Excitation Contribution : 4.6776 %
||T1||/||T2|| : 4.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.939882 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.052636 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.102306 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.084810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0437 %
Double Excitation Contribution : 8.9563 %
||T1||/||T2|| : 3.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.910076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.068561 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.064442 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.150648 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.119109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.190834
Printed all double excitations greater than 0.059854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5619 %
Double Excitation Contribution : 5.4381 %
||T1||/||T2|| : 4.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.953732 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.119093 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.061974 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.097659 |
| 2 1 1 1 | 9 12 2 3 | 24 66 | 5094 | 0.050670 |
| 1 1 2 1 | 16 11 1 3 | 61 65 | 5053 | 0.046836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046640
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2051028631 5.5811328114
2 0.4023724403 10.9491110692
3 0.5309594307 14.4481410691
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.921767643677470
@@ 2 2 -112.724498066490156
@@ 2 3 -112.595911076099483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0883 %
Double Excitation Contribution (+/-): 0.2603 % / 0.6514 %
||T1||/||T2|| : 10.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.962766 |
| 2 1 | 2 3 | 32 | | -0.223179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.024767 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.024788 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.032717 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6906 %
Double Excitation Contribution (+/-): 0.6499 % / 1.6595 %
||T1||/||T2|| : 6.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.954030 |
| 2 1 | 2 2 | 17 | | -0.222210 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041671 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.038281 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041581 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.037785 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.036931 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.050107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3961 %
Double Excitation Contribution (+/-): 0.4548 % / 1.1491 %
||T1||/||T2|| : 7.8325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.968012 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.053455 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | (-) 5079 | -0.026207 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | -0.041139 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.047694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025329
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2748106937 7.4779793720
2 0.4755564108 12.9405482082
3 0.5524468048 15.0328422615
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.852059813089483
@@ 3 2 -112.651314095999396
@@ 3 3 -112.574423701996352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3224 %
Double Excitation Contribution : 4.6776 %
||T1||/||T2|| : 4.5143
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.939882 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.052636 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.084810 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.102306 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9507
Printed all single excitations greater than 0.195266
Printed all double excitations greater than 0.043255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9405 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0437 %
Double Excitation Contribution : 8.9563 %
||T1||/||T2|| : 3.1883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.910076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.064442 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.068561 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.119109 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.150648 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.190834
Printed all double excitations greater than 0.059854
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5619 %
Double Excitation Contribution : 5.4381 %
||T1||/||T2|| : 4.1700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.953732 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 20 2 3 | 25 74 | 5719 | 0.046836 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.097659 |
| 4 1 2 1 | 6 20 1 3 | 51 74 | 5745 | 0.050670 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.119093 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.061974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.194486
Printed all double excitations greater than 0.046640
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 52
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2051028631 5.5811328114
2 0.4023724403 10.9491110692
3 0.5309594307 14.4481410691
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.921767643677470
@@ 3 2 -112.724498066490156
@@ 3 3 -112.595911076099483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.5811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0883 %
Double Excitation Contribution (+/-): 0.2603 % / 0.6514 %
||T1||/||T2|| : 10.4252
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.962766 |
| 3 1 | 2 3 | 32 | | -0.223179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.032717 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.024767 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.024788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199086
Printed all double excitations greater than 0.019097
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6906 %
Double Excitation Contribution (+/-): 0.6499 % / 1.6595 %
||T1||/||T2|| : 6.5039
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.954030 |
| 3 1 | 2 2 | 17 | | -0.222210 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.041581 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.041671 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.050107 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.037785 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.038281 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.036931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197677
Printed all double excitations greater than 0.030394
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4481 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3961 %
Double Excitation Contribution (+/-): 0.4548 % / 1.1491 %
||T1||/||T2|| : 7.8325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.968012 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.047694 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.053455 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | (-) 5760 | -0.026207 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | 0.041139 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198390
Printed all double excitations greater than 0.025329
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2960397672 8.0556518465
2 0.3076773117 8.3723255408
3 0.6714649804 18.2714915649
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.830830739624261
@@ 4 2 -112.819193195134943
@@ 4 3 -112.455405526425906
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8656 %
Double Excitation Contribution : 5.1344 %
||T1||/||T2|| : 4.2984
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.671723 |
| 3 2 | 1 1 | 19 | | 0.671799 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.076826 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.076817 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.076818 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.076827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9624
Printed all single excitations greater than 0.194798
Printed all double excitations greater than 0.045319
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9556 %
Double Excitation Contribution : 6.0444 %
||T1||/||T2|| : 3.9426
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.669502 |
| 3 2 | 1 1 | 19 | | 0.669490 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.088932 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.082226 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.088934 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.082224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.193861
Printed all double excitations greater than 0.049171
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2715 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3102 %
Double Excitation Contribution : 7.6898 %
||T1||/||T2|| : 3.4647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.662131 |
| 3 2 | 2 1 | 20 | | 0.662132 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.099767 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.103995 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.103999 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.099763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.192156
Printed all double excitations greater than 0.055461
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2705673563 7.3625122883
2 0.2944969381 8.0136693307
3 0.6704061475 18.2426792555
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.856303150466985
@@ 4 2 -112.832373568738760
@@ 4 3 -112.456464359345091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3625 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6253 %
Double Excitation Contribution (+/-): 0.2775 % / 1.0972 %
||T1||/||T2|| : 8.4701
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.682778 |
| 3 2 | 1 1 | 19 | | 0.682781 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.035729 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.032345 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.035731 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.032342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.198621
Printed all double excitations greater than 0.023450
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3046 %
Double Excitation Contribution (+/-): 0.3109 % / 1.3844 %
||T1||/||T2|| : 7.6147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.683940 |
| 3 2 | 1 1 | 19 | | 0.683946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.042436 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.035611 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.042441 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.035608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9704
Printed all single excitations greater than 0.198297
Printed all double excitations greater than 0.026041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2427 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5948 %
Double Excitation Contribution (+/-): 0.6058 % / 1.7994 %
||T1||/||T2|| : 6.3700
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.680875 |
| 3 2 | 2 1 | 20 | | 0.680900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.035199 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.048649 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.035202 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.050853 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.050850 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.048652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9693
Printed all single excitations greater than 0.197580
Printed all double excitations greater than 0.031017
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1268705068157061
Iter. 1: Coupled cluster CCSD energy : -113.0893900654983497
Iter. 2: Coupled cluster CCSD energy : -113.1025028310181852
Iter. 3: Coupled cluster CCSD energy : -113.1066502392387605
Iter. 4: Coupled cluster CCSD energy : -113.1069017773259162
Iter. 5: Coupled cluster CCSD energy : -113.1069119976216086
Iter. 6: Coupled cluster CCSD energy : -113.1068346671452218
Iter. 7: Coupled cluster CCSD energy : -113.1068073202045667
Iter. 8: Coupled cluster CCSD energy : -113.1068040576926848
Iter. 9: Coupled cluster CCSD energy : -113.1068018068275762
Iter. 10: Coupled cluster CCSD energy : -113.1068021196753790
Iter. 11: Coupled cluster CCSD energy : -113.1068017305040883
Iter. 12: Coupled cluster CCSD energy : -113.1068017089858273
Iter. 13: Coupled cluster CCSD energy : -113.1068016985797158
Iter. 14: Coupled cluster CCSD energy : -113.1068017015808493
CCSD energy converged to within 0.10D-07 is -113.106801701581
Final 2-norm of the CC vector function: 7.25434911D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1268705068
Total CCSD energy: -113.1068017016
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2827710948 7.6945929042
2 0.4273062975 11.6275958372
3 0.5339467912 14.5294312832
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.824030606776631
@@ 1 2 -112.679495404057676
@@ 1 3 -112.572854910373067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4235 %
Double Excitation Contribution : 6.5765 %
||T1||/||T2|| : 3.7690
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.666522 |
| 3 3 | 1 1 | 97 | | -0.666522 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.109043 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.055295 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.109043 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.055295 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9583
Printed all single excitations greater than 0.193312
Printed all double excitations greater than 0.051289
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5776 %
Double Excitation Contribution : 7.4224 %
||T1||/||T2|| : 3.5317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.307875 |
| 2 2 | 1 1 | 82 | | 0.604780 |
| 3 3 | 1 1 | 97 | | 0.604780 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.099574 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.104197 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.099574 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.060278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9277
Printed all single excitations greater than 0.192435
Printed all double excitations greater than 0.054488
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.5294 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9545 %
Double Excitation Contribution : 7.0455 %
||T1||/||T2|| : 3.6323
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.868076 |
| 1 1 | 2 3 | 56 | | -0.237931 |
| 2 2 | 1 1 | 82 | | -0.217075 |
| 3 3 | 1 1 | 97 | | -0.217075 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.069269 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.053666 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.069269 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.053666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9590
Printed all single excitations greater than 0.192826
Printed all double excitations greater than 0.053087
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2210602827 6.0153562856
2 0.2521608630 6.8616461249
3 0.4796287748 13.0513628684
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.885741418900380
@@ 1 2 -112.854640838613875
@@ 1 3 -112.627172926810005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7987 %
Double Excitation Contribution (+/-): 0.5702 % / 0.6311 %
||T1||/||T2|| : 9.0688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.679706 |
| 3 3 | 1 1 | 97 | | 0.679706 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.053502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198795
Printed all double excitations greater than 0.021921
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.8616 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.1914 % / 1.3061 %
||T1||/||T2|| : 8.1103
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.681843 |
| 3 3 | 1 1 | 97 | | -0.681843 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.073329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024475
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1913 %
Double Excitation Contribution (+/-): 0.2988 % / 1.5099 %
||T1||/||T2|| : 7.3680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.949562 |
| 1 1 | 4 3 | 58 | | 0.214495 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.035599 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.030303 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.035599 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.030303 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.198183
Printed all double excitations greater than 0.026898
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717695279 7.3952250401
2 0.4636584611 12.6167885271
3 0.5447006059 14.8220574677
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.835032173687779
@@ 2 2 -112.643143240485315
@@ 2 3 -112.562101095638383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6435 %
Double Excitation Contribution : 5.3565 %
||T1||/||T2|| : 4.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.938039 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.050647 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.106487 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.071539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3749 %
Double Excitation Contribution : 20.6251 %
||T1||/||T2|| : 1.9618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.854364 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.315702 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.154845 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.168431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.178185
Printed all double excitations greater than 0.090830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2196 %
Double Excitation Contribution : 6.7804 %
||T1||/||T2|| : 3.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.948854 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.130420 |
| 2 1 1 1 | 9 12 1 3 | 9 66 | 5079 | 0.069271 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.078959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193101
Printed all double excitations greater than 0.052078
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996000945 5.4313948592
2 0.4008761330 10.9083944756
3 0.5197630315 14.1434715487
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.907201607100774
@@ 2 2 -112.705925568583751
@@ 2 3 -112.587038670064544
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9165 %
||T1||/||T2|| : 9.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959611 |
| 2 1 | 2 3 | 32 | | -0.231240 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.033894 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.021908 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.027697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3325 %
Double Excitation Contribution (+/-): 0.3778 % / 2.2897 %
||T1||/||T2|| : 6.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.949647 |
| 2 1 | 2 2 | 17 | | -0.219571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.042660 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.034734 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.076225 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8088 %
Double Excitation Contribution (+/-): 0.3194 % / 1.8718 %
||T1||/||T2|| : 6.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.957998 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | 0.060248 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | 0.040740 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | -0.049106 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | 0.038796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2717695279 7.3952250401
2 0.4636584611 12.6167885271
3 0.5447006059 14.8220574677
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.835032173687779
@@ 3 2 -112.643143240485301
@@ 3 3 -112.562101095638397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6435 %
Double Excitation Contribution : 5.3565 %
||T1||/||T2|| : 4.2034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.938039 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.050647 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.071539 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.106487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9481
Printed all single excitations greater than 0.194570
Printed all double excitations greater than 0.046288
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.6168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.3749 %
Double Excitation Contribution : 20.6251 %
||T1||/||T2|| : 1.9618
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.854364 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.154845 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.315702 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.168431 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.178185
Printed all double excitations greater than 0.090830
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8221 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2196 %
Double Excitation Contribution : 6.7804 %
||T1||/||T2|| : 3.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.948854 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.078959 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.130420 |
| 1 1 3 1 | 15 20 1 3 | 66 74 | 5760 | 0.069271 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9635
Printed all single excitations greater than 0.193101
Printed all double excitations greater than 0.052078
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1996000945 5.4313948592
2 0.4008761330 10.9083944756
3 0.5197630315 14.1434715487
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.907201607100760
@@ 3 2 -112.705925568583737
@@ 3 3 -112.587038670064558
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8902 %
Double Excitation Contribution (+/-): 0.1933 % / 0.9165 %
||T1||/||T2|| : 9.4397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959611 |
| 3 1 | 2 3 | 32 | | -0.231240 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.033894 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.021908 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.027697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9883
Printed all single excitations greater than 0.198887
Printed all double excitations greater than 0.021069
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3325 %
Double Excitation Contribution (+/-): 0.3778 % / 2.2897 %
||T1||/||T2|| : 6.0406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.949647 |
| 3 1 | 2 2 | 17 | | -0.219571 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.042660 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.076225 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.034734 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.056916 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197314
Printed all double excitations greater than 0.032665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8088 %
Double Excitation Contribution (+/-): 0.3194 % / 1.8718 %
||T1||/||T2|| : 6.6812
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.957998 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | 0.040740 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | -0.049106 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | 0.060248 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | 0.038796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9628
Printed all single excitations greater than 0.197797
Printed all double excitations greater than 0.029605
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2781504099 7.5688576706
2 0.2827704850 7.6945763097
3 0.6434171022 17.5082699739
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.828651291729813
@@ 4 2 -112.824031216613690
@@ 4 3 -112.463384599429503
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5689 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5656 %
Double Excitation Contribution : 6.4344 %
||T1||/||T2|| : 3.8133
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.666472 |
| 3 2 | 1 1 | 19 | | 0.666473 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.090075 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.090075 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.090075 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.090075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9596
Printed all single excitations greater than 0.193459
Printed all double excitations greater than 0.050732
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.6946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.9726 %
Double Excitation Contribution : 9.0274 %
||T1||/||T2|| : 3.1745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.657724 |
| 3 2 | 1 1 | 19 | | 0.657724 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.061304 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.113314 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.101904 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.113314 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.101904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190759
Printed all double excitations greater than 0.060091
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8283 %
Double Excitation Contribution : 97.1717 %
||T1||/||T2|| : 0.1706
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.040643 |
| 3 2 | 1 1 | 19 | | 0.040644 |
| 4 1 | 1 3 | 13 | | 0.151204 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.900927 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.198034 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.198034 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.033635
Printed all double excitations greater than 0.197151
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2521619372 6.8616753576
2 0.2714604606 7.3868148917
3 0.6017444039 16.3742981699
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.854639764332262
@@ 4 2 -112.835341240963331
@@ 4 3 -112.505057297710820
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5025 %
Double Excitation Contribution (+/-): 0.1914 % / 1.3061 %
||T1||/||T2|| : 8.1104
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.681842 |
| 3 2 | 1 1 | 19 | | 0.681842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.041378 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.031949 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.041378 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.031949 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.198497
Printed all double excitations greater than 0.024474
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.3868 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7957 %
Double Excitation Contribution (+/-): 0.2017 % / 2.0026 %
||T1||/||T2|| : 6.6608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.681484 |
| 3 2 | 1 1 | 19 | | 0.681484 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.031754 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.053257 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.037608 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.053257 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.197783
Printed all double excitations greater than 0.029694
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.3132 %
Double Excitation Contribution (+/-): 7.1447 % / 91.5421 %
||T1||/||T2|| : 0.1154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.078654 |
| 3 2 | 1 1 | 19 | | 0.078654 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.239119 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.861945 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.208665 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.208665 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9485
Printed all single excitations greater than 0.022919
Printed all double excitations greater than 0.198682
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -113.1068017015808493
Iter. 1: Coupled cluster CC3 energy : -113.1344746790020110
Iter. 2: Coupled cluster CC3 energy : -113.1315402865071178
Iter. 3: Coupled cluster CC3 energy : -113.1324663079674480
Iter. 4: Coupled cluster CC3 energy : -113.1328616206310755
Iter. 5: Coupled cluster CC3 energy : -113.1328427734953124
Iter. 6: Coupled cluster CC3 energy : -113.1328579877887677
Iter. 7: Coupled cluster CC3 energy : -113.1328613404845953
Iter. 8: Coupled cluster CC3 energy : -113.1328610265942416
Iter. 9: Coupled cluster CC3 energy : -113.1328610325326309
CC3 energy converged to within 0.10D-07 is -113.132861032533
Final 2-norm of the CC vector function: 2.63112056D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1068017016
Total CC3 energy: -113.1328610325
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.533947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2849059272 7.7526846493
2 0.4213878559 11.4665468483
3 0.5209283545 14.1751815996
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.847955105312053
@@ 1 2 -112.711473176632339
@@ 1 3 -112.611932678054728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4177 %
Double Excitation Contribution : 8.5823 %
||T1||/||T2|| : 3.2637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.659684 |
| 3 3 | 1 1 | 97 | | -0.659684 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130558 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069932 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.130558 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191225
Printed all double excitations greater than 0.058591
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4665 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.8792 %
Double Excitation Contribution : 12.1208 %
||T1||/||T2|| : 2.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.331070 |
| 2 2 | 1 1 | 82 | | 0.580122 |
| 3 3 | 1 1 | 97 | | 0.580122 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.133517 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.152624 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.133517 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.088052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9216
Printed all single excitations greater than 0.187488
Printed all double excitations greater than 0.069630
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1336 %
Double Excitation Contribution : 9.8664 %
||T1||/||T2|| : 3.0225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.857391 |
| 1 1 | 2 3 | 56 | | -0.262937 |
| 2 2 | 1 1 | 82 | | -0.193947 |
| 3 3 | 1 1 | 97 | | -0.193947 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.080601 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066528 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.063134 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.080601 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066528 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.063134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9536
Printed all single excitations greater than 0.189877
Printed all double excitations greater than 0.062822
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= 0.520928
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.284953 7.753953
2 0.421353 11.465585
3 0.521017 14.177594
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.611844025810640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4356 %
Double Excitation Contribution : 8.5644 %
||T1||/||T2|| : 3.2675
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.659749 |
| 3 3 | 1 1 | 97 | | -0.659749 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130356 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.069804 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.130356 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.069804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.191244
Printed all double excitations greater than 0.058530
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4656 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9373 %
Double Excitation Contribution : 12.0627 %
||T1||/||T2|| : 2.7000
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.330438 |
| 2 2 | 1 1 | 82 | | 0.580559 |
| 3 3 | 1 1 | 97 | | 0.580559 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.133143 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.151878 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.133143 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.087962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.187550
Printed all double excitations greater than 0.069463
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1606 %
Double Excitation Contribution : 9.8394 %
||T1||/||T2|| : 3.0271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.857639 |
| 1 1 | 2 3 | 56 | | -0.262894 |
| 2 2 | 1 1 | 82 | | -0.193811 |
| 3 3 | 1 1 | 97 | | -0.193811 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | 3349 | 0.080504 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.066463 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.063075 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | 4684 | 0.080504 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.066463 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.063075 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.189906
Printed all double excitations greater than 0.062736
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= 0.421353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285310 7.763683
2 0.421169 11.460588
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= 0.421169
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285310 7.763689
2 0.421168 11.460576
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 -112.711692599015493
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5743 %
Double Excitation Contribution : 8.4257 %
||T1||/||T2|| : 3.2967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660258 |
| 3 3 | 1 1 | 97 | | -0.660258 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.128747 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.068866 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.128747 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.068866 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191389
Printed all double excitations greater than 0.058054
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3561 %
Double Excitation Contribution : 11.6439 %
||T1||/||T2|| : 2.7547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.326079 |
| 2 2 | 1 1 | 82 | | 0.583667 |
| 3 3 | 1 1 | 97 | | 0.583667 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.130464 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.146840 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.130464 |
| 2 3 3 2 | 1 1 1 1 | 34 19 | 12958 | -0.086989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9224
Printed all single excitations greater than 0.187996
Printed all double excitations greater than 0.068246
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285310
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285763 7.775999
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285762 7.775984
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 -112.847098869733969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7366 %
Double Excitation Contribution : 8.2634 %
||T1||/||T2|| : 3.3319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.660853 |
| 3 3 | 1 1 | 97 | | -0.660853 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.126870 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.067750 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.126870 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.067750 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9565
Printed all single excitations greater than 0.191558
Printed all double excitations greater than 0.057492
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.479629
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2291865879 6.2364842982
2 0.2579618027 7.0194977259
3 0.4677994077 12.7294694170
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -112.903674444667445
@@ 1 2 -112.874899229791993
@@ 1 3 -112.665061624801581
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3518 %
Double Excitation Contribution (+/-): 0.9161 % / 0.7321 %
||T1||/||T2|| : 7.7247
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.678683 |
| 3 3 | 1 1 | 97 | | 0.678683 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.073073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198345
Printed all double excitations greater than 0.025677
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9033 %
Double Excitation Contribution (+/-): 0.2176 % / 1.8791 %
||T1||/||T2|| : 6.8333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.680144 |
| 3 3 | 1 1 | 97 | | -0.680144 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.095642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197892
Printed all double excitations greater than 0.028960
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6174 %
Double Excitation Contribution (+/-): 0.3662 % / 2.0164 %
||T1||/||T2|| : 6.4008
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948360 |
| 1 1 | 4 3 | 58 | | 0.208851 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.041048 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.036363 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031710 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.041048 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.036363 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031710 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034907 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034907 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197603
Printed all double excitations greater than 0.030872
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= 0.467799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.229180 6.236305
2 0.257974 7.019835
3 0.467895 12.732068
Converged root to diff. -0.000096 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -112.664966119812050
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3554 %
Double Excitation Contribution (+/-): 0.9131 % / 0.7315 %
||T1||/||T2|| : 7.7333
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.678694 |
| 3 3 | 1 1 | 97 | | 0.678694 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.072923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198349
Printed all double excitations greater than 0.025648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0198 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9077 %
Double Excitation Contribution (+/-): 0.2174 % / 1.8749 %
||T1||/||T2|| : 6.8406
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.680156 |
| 3 3 | 1 1 | 97 | | -0.680156 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.095492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197897
Printed all double excitations greater than 0.028930
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7321 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6194 %
Double Excitation Contribution (+/-): 0.3658 % / 2.0148 %
||T1||/||T2|| : 6.4036
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948377 |
| 1 1 | 4 3 | 58 | | 0.208854 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 2 | 82 28 | (-) 3349 | 0.041012 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.036357 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.031692 |
| 3 1 3 1 | 1 1 1 2 | 97 28 | (-) 4684 | 0.041012 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.036357 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.031692 |
| 1 2 2 1 | 1 1 1 3 | 46 31 | (-) 7282 | -0.034898 |
| 1 3 3 1 | 1 1 1 3 | 52 31 | (-) 10654 | -0.034898 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.197605
Printed all double excitations greater than 0.030859
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= 0.257974
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228998 6.231343
2 0.258138 7.024298
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= 0.258138
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228998 6.231357
2 0.258139 7.024309
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 -112.874722409464155
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4218 %
Double Excitation Contribution (+/-): 0.8523 % / 0.7259 %
||T1||/||T2|| : 7.8969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.678917 |
| 3 3 | 1 1 | 97 | | 0.678917 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.069530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9626
Printed all single excitations greater than 0.198415
Printed all double excitations greater than 0.025126
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.0243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9940 %
Double Excitation Contribution (+/-): 0.2158 % / 1.7903 %
||T1||/||T2|| : 6.9892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.680465 |
| 3 3 | 1 1 | 97 | | -0.680465 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.092063 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197984
Printed all double excitations greater than 0.028327
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.228998
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.228981 6.230880
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 -112.903880415806199
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4292 %
Double Excitation Contribution (+/-): 0.8457 % / 0.7251 %
||T1||/||T2|| : 7.9159
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.678941 |
| 3 3 | 1 1 | 97 | | 0.678941 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.069161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.198423
Printed all double excitations greater than 0.025066
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.544701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679931129 7.2924635613
2 0.4383173460 11.9272217088
3 0.5444060971 14.8140434753
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.864867919611456
@@ 2 2 -112.694543686499429
@@ 2 3 -112.588454935399341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8119 %
Double Excitation Contribution : 7.1881 %
||T1||/||T2|| : 3.5933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.132974 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6893 %
Double Excitation Contribution : 39.3107 %
||T1||/||T2|| : 1.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.749984 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.444358 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.226528 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.258523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.155807
Printed all double excitations greater than 0.125397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4683 %
Double Excitation Contribution : 16.5317 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.897364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.153431 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.093552 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.191909 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.178974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.182722
Printed all double excitations greater than 0.081318
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= 0.544406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267995 7.292507
2 0.438323 11.927362
3 0.544407 14.814064
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.588454168947422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8119 %
Double Excitation Contribution : 7.1881 %
||T1||/||T2|| : 3.5933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933475 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.132974 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.094172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6894 %
Double Excitation Contribution : 39.3106 %
||T1||/||T2|| : 1.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.749984 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.444358 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.226527 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.258521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.155807
Printed all double excitations greater than 0.125396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4681 %
Double Excitation Contribution : 16.5319 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.897363 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.153431 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.093552 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.191909 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.178977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.182722
Printed all double excitations greater than 0.081319
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= 0.438323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268589 7.308685
2 0.440010 11.973275
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= 0.440010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268581 7.308454
2 0.439982 11.972510
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 -112.692879374188323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9184 %
Double Excitation Contribution : 7.0816 %
||T1||/||T2|| : 3.6223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933720 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054858 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.131351 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.092575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192788
Printed all double excitations greater than 0.053223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6085 %
Double Excitation Contribution : 38.3915 %
||T1||/||T2|| : 1.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.755484 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.439251 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.222224 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.256131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.156982
Printed all double excitations greater than 0.123922
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269447 7.332024
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269443 7.331925
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 -112.863417721193116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0655 %
Double Excitation Contribution : 6.9345 %
||T1||/||T2|| : 3.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054691 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.129101 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.090432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052667
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.519763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1961618101 5.3378343832
2 0.3933578546 10.7038117143
3 0.4687651055 12.7557473888
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -112.936699222387418
@@ 2 2 -112.739503177904808
@@ 2 3 -112.664095927077412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4555 %
Double Excitation Contribution (+/-): 0.2700 % / 1.2745 %
||T1||/||T2|| : 7.9840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959309 |
| 2 1 | 2 3 | 32 | | -0.219399 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027297 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.043124 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.032061 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5485 %
Double Excitation Contribution (+/-): 0.9896 % / 5.4619 %
||T1||/||T2|| : 3.8079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.927311 |
| 2 1 | 2 2 | 17 | | -0.213881 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.067707 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.072619 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.131364 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.115783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4252 %
Double Excitation Contribution (+/-): 12.9516 % / 67.6232 %
||T1||/||T2|| : 0.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.089682 |
| 1 2 | 2 1 | 47 | | 0.089421 |
| 2 1 | 1 2 | 16 | | -0.353044 |
| 2 1 | 1 3 | 31 | | -0.131448 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.460092 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.324498 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.589606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.088148
Printed all double excitations greater than 0.179527
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= 0.468765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196496 5.346924
2 0.393721 10.713704
3 0.470186 12.794408
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= 0.470186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196489 5.346742
2 0.393729 10.713902
3 0.470150 12.793426
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -112.662711269744463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.2681 % / 1.2666 %
||T1||/||T2|| : 8.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959350 |
| 2 1 | 2 3 | 32 | | -0.219645 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.027090 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042896 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031947 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7115 %
Double Excitation Contribution (+/-): 0.9549 % / 5.3336 %
||T1||/||T2|| : 3.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.928422 |
| 2 1 | 2 2 | 17 | | -0.213989 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.066637 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.071011 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.129537 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.114165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1615 %
Double Excitation Contribution (+/-): 12.9983 % / 67.8401 %
||T1||/||T2|| : 0.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.092800 |
| 1 2 | 2 1 | 47 | | 0.090849 |
| 2 1 | 1 2 | 16 | | -0.347949 |
| 2 1 | 1 3 | 31 | | -0.131391 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.459918 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.325043 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.590809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9063
Printed all single excitations greater than 0.087548
Printed all double excitations greater than 0.179820
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= 0.393729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196956 5.359456
2 0.394228 10.727495
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= 0.394228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196954 5.359399
2 0.394231 10.727574
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 -112.738629938124447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4794 %
Double Excitation Contribution (+/-): 0.2658 % / 1.2548 %
||T1||/||T2|| : 8.0476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959405 |
| 2 1 | 2 3 | 32 | | -0.220026 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026801 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.042563 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031738 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.039136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9313 %
Double Excitation Contribution (+/-): 0.9104 % / 5.1583 %
||T1||/||T2|| : 3.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.929921 |
| 2 1 | 2 2 | 17 | | -0.214153 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.065223 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.068907 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.126997 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.111841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049269
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198031 5.388698
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198027 5.388598
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 -112.934833694332909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5120 %
Double Excitation Contribution (+/-): 0.2604 % / 1.2275 %
||T1||/||T2|| : 8.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.959524 |
| 2 1 | 2 3 | 32 | | -0.220857 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.026162 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.041818 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.031267 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.038284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024396
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.544701
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2679931129 7.2924635613
2 0.4383173460 11.9272217088
3 0.5444060971 14.8140434753
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.864867919611456
@@ 3 2 -112.694543686499429
@@ 3 3 -112.588454935399341
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8119 %
Double Excitation Contribution : 7.1881 %
||T1||/||T2|| : 3.5933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094172 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.132974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9272 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6893 %
Double Excitation Contribution : 39.3107 %
||T1||/||T2|| : 1.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.749984 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.226528 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.444358 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.258523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.155807
Printed all double excitations greater than 0.125397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4683 %
Double Excitation Contribution : 16.5317 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.897364 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.093552 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.153431 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.178974 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.191909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.182722
Printed all double excitations greater than 0.081318
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= 0.544406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.267995 7.292507
2 0.438323 11.927362
3 0.544407 14.814064
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.588454168947422
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2925 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8119 %
Double Excitation Contribution : 7.1881 %
||T1||/||T2|| : 3.5933
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933475 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054962 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.094172 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.132974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9492
Printed all single excitations greater than 0.192678
Printed all double excitations greater than 0.053621
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9274 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 60.6894 %
Double Excitation Contribution : 39.3106 %
||T1||/||T2|| : 1.2425
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.749984 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.226527 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.444358 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.258521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9371
Printed all single excitations greater than 0.155807
Printed all double excitations greater than 0.125396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.4681 %
Double Excitation Contribution : 16.5319 %
||T1||/||T2|| : 2.2470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.897363 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.093552 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.153431 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.178977 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.191909 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9521
Printed all single excitations greater than 0.182722
Printed all double excitations greater than 0.081319
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= 0.438323
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268589 7.308685
2 0.440010 11.973275
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= 0.440010
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.268581 7.308454
2 0.439982 11.972510
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 -112.692879374188323
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9184 %
Double Excitation Contribution : 7.0816 %
||T1||/||T2|| : 3.6223
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933720 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054858 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.092575 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.131351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9490
Printed all single excitations greater than 0.192788
Printed all double excitations greater than 0.053223
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.6085 %
Double Excitation Contribution : 38.3915 %
||T1||/||T2|| : 1.2668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.755484 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.222224 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.439251 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.256131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9374
Printed all single excitations greater than 0.156982
Printed all double excitations greater than 0.123922
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.268581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269447 7.332024
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.269447
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.269443 7.331925
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 -112.863417721193116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0655 %
Double Excitation Contribution : 6.9345 %
||T1||/||T2|| : 3.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 23 1 1 | 7 23 | 1723 | -0.054691 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.090432 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.129101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9489
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052667
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.519763
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1961618101 5.3378343832
2 0.3933578546 10.7038117143
3 0.4687651055 12.7557473888
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -112.936699222387418
@@ 3 2 -112.739503177904808
@@ 3 3 -112.664095927077412
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4555 %
Double Excitation Contribution (+/-): 0.2700 % / 1.2745 %
||T1||/||T2|| : 7.9840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959309 |
| 3 1 | 2 3 | 32 | | -0.219399 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.043124 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.032061 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027297 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198449
Printed all double excitations greater than 0.024856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.5485 %
Double Excitation Contribution (+/-): 0.9896 % / 5.4619 %
||T1||/||T2|| : 3.8079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.927311 |
| 3 1 | 2 2 | 17 | | -0.213881 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.067707 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.131364 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.072619 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.115783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9727
Printed all single excitations greater than 0.193441
Printed all double excitations greater than 0.050800
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7557 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.4252 %
Double Excitation Contribution (+/-): 12.9516 % / 67.6232 %
||T1||/||T2|| : 0.4910
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.089682 |
| 1 3 | 2 1 | 53 | | 0.089421 |
| 3 1 | 1 2 | 16 | | -0.353044 |
| 3 1 | 1 3 | 31 | | -0.131448 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.460092 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.324498 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.589606 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9070
Printed all single excitations greater than 0.088148
Printed all double excitations greater than 0.179527
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= 0.468765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196496 5.346924
2 0.393721 10.713704
3 0.470186 12.794408
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= 0.470186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196489 5.346742
2 0.393729 10.713902
3 0.470150 12.793426
Converged root to diff. 0.000036 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -112.662711269744463
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3467 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4653 %
Double Excitation Contribution (+/-): 0.2681 % / 1.2666 %
||T1||/||T2|| : 8.0100
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959350 |
| 3 1 | 2 3 | 32 | | -0.219645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042896 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031947 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.027090 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039498 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.198459
Printed all double excitations greater than 0.024776
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7139 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7115 %
Double Excitation Contribution (+/-): 0.9549 % / 5.3336 %
||T1||/||T2|| : 3.8603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.928422 |
| 3 1 | 2 2 | 17 | | -0.213989 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.066637 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.129537 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.071011 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.114165 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.193609
Printed all double excitations greater than 0.050154
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1615 %
Double Excitation Contribution (+/-): 12.9983 % / 67.8401 %
||T1||/||T2|| : 0.4869
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.092800 |
| 1 3 | 2 1 | 53 | | 0.090849 |
| 3 1 | 1 2 | 16 | | -0.347949 |
| 3 1 | 1 3 | 31 | | -0.131391 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.459918 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.325043 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.590809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9063
Printed all single excitations greater than 0.087548
Printed all double excitations greater than 0.179820
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= 0.393729
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196956 5.359456
2 0.394228 10.727495
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= 0.394228
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.196954 5.359399
2 0.394231 10.727574
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 -112.738629938124447
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4794 %
Double Excitation Contribution (+/-): 0.2658 % / 1.2548 %
||T1||/||T2|| : 8.0476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959405 |
| 3 1 | 2 3 | 32 | | -0.220026 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.042563 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031738 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026801 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.039136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9869
Printed all single excitations greater than 0.198474
Printed all double excitations greater than 0.024663
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7276 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9313 %
Double Excitation Contribution (+/-): 0.9104 % / 5.1583 %
||T1||/||T2|| : 3.9342
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.929921 |
| 3 1 | 2 2 | 17 | | -0.214153 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.065223 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.126997 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.068907 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.111841 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9738
Printed all single excitations greater than 0.193836
Printed all double excitations greater than 0.049269
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.196954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198031 5.388698
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.198031
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.198027 5.388598
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 -112.934833694332895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3886 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5120 %
Double Excitation Contribution (+/-): 0.2604 % / 1.2275 %
||T1||/||T2|| : 8.1367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.959524 |
| 3 1 | 2 3 | 32 | | -0.220857 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.041818 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.031267 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.026162 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.038284 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.198506
Printed all double excitations greater than 0.024396
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.643417
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2803397267 7.6284320114
2 0.2844818466 7.7411448285
3 0.5483158148 14.9204323058
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.852521305874774
@@ 4 2 -112.848379185937418
@@ 4 3 -112.584545217699116
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6284 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.6114 %
Double Excitation Contribution : 9.3886 %
||T1||/||T2|| : 3.1066
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.656075 |
| 3 2 | 1 1 | 19 | | 0.656075 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.116529 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.116529 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.116529 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.116529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190380
Printed all double excitations greater than 0.061282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7411 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7464 %
Double Excitation Contribution : 12.2536 %
||T1||/||T2|| : 2.6760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.646295 |
| 3 2 | 1 1 | 19 | | 0.646295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.077217 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.136643 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.123424 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.136643 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.123424 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9535
Printed all single excitations greater than 0.187346
Printed all double excitations greater than 0.070010
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7401 %
Double Excitation Contribution : 98.2599 %
||T1||/||T2|| : 0.1331
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.049012 |
| 3 2 | 1 1 | 19 | | 0.049012 |
| 4 1 | 1 2 | 7 | | -0.029860 |
| 4 1 | 1 3 | 13 | | 0.103772 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.896291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9054
Printed all single excitations greater than 0.026382
Printed all double excitations greater than 0.198252
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= 0.548316
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280593 7.635333
2 0.284853 7.751246
3 0.551868 15.017079
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= 0.551868
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280579 7.634947
2 0.284836 7.750776
3 0.551740 15.013610
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= 0.551740
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.280580 7.634959
2 0.284836 7.750791
3 0.551745 15.013734
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 -112.581116437696053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6350 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8241 %
Double Excitation Contribution : 9.1759 %
||T1||/||T2|| : 3.1461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.656855 |
| 3 2 | 1 1 | 19 | | 0.656855 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.114658 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.114658 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.114658 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.114658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.190603
Printed all double excitations greater than 0.060584
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7508 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.9771 %
Double Excitation Contribution : 12.0229 %
||T1||/||T2|| : 2.7051
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.647151 |
| 3 2 | 1 1 | 19 | | 0.647151 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.076255 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.134929 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.121849 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.134929 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.121849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.187592
Printed all double excitations greater than 0.069348
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.7564 %
Double Excitation Contribution : 98.2436 %
||T1||/||T2|| : 0.1337
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.048336 |
| 3 2 | 1 1 | 19 | | 0.048336 |
| 4 1 | 1 2 | 7 | | -0.029994 |
| 4 1 | 1 3 | 13 | | 0.105157 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.896453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9057
Printed all single excitations greater than 0.026506
Printed all double excitations greater than 0.198236
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= 0.284836
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281261 7.653488
2 0.285762 7.775980
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= 0.285762
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281258 7.653419
2 0.285759 7.775895
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 -112.847102126388933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3018 %
Double Excitation Contribution : 8.6982 %
||T1||/||T2|| : 3.2398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.658608 |
| 3 2 | 1 1 | 19 | | 0.658608 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110414 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.110414 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.110414 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191104
Printed all double excitations greater than 0.058985
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5036 %
Double Excitation Contribution : 11.4964 %
||T1||/||T2|| : 2.7746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.649105 |
| 3 2 | 1 1 | 19 | | 0.649105 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.074010 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.131001 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.118233 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.131001 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.118233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.188153
Printed all double excitations greater than 0.067813
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281258
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281269 7.653716
Converged root to diff. -0.000011 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -112.851592121583039
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3058 %
Double Excitation Contribution : 8.6942 %
||T1||/||T2|| : 3.2407
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.658622 |
| 3 2 | 1 1 | 19 | | 0.658622 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.110381 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.110381 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.110381 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.110381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9572
Printed all single excitations greater than 0.191108
Printed all double excitations greater than 0.058972
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.601744
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2578975708 7.0177498852
2 0.2740692013 7.4578023354
3 0.5032503511 13.6941386582
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -112.874963461755314
@@ 4 2 -112.858791831278822
@@ 4 3 -112.629610681409375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8392 %
Double Excitation Contribution (+/-): 0.2187 % / 1.9421 %
||T1||/||T2|| : 6.7290
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.679913 |
| 3 2 | 1 1 | 19 | | 0.679913 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.055268 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.042874 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.055268 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.042874 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9666
Printed all single excitations greater than 0.197827
Printed all double excitations greater than 0.029399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4578 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9187 %
Double Excitation Contribution (+/-): 0.2418 % / 2.8394 %
||T1||/||T2|| : 5.6084
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.678769 |
| 3 2 | 1 1 | 19 | | 0.678769 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.041530 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.066704 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.047222 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.066704 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.047222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.196895
Printed all double excitations greater than 0.035107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6941 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.1045 %
Double Excitation Contribution (+/-): 8.0382 % / 89.8573 %
||T1||/||T2|| : 0.1466
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.099050 |
| 3 2 | 1 1 | 19 | | 0.099050 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255949 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.841657 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.199842 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.199842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.029014
Printed all double excitations greater than 0.197884
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= 0.503250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257943 7.018999
2 0.274351 7.465463
3 0.507075 13.798207
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= 0.507075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257945 7.019045
2 0.274360 7.465728
3 0.506932 13.794330
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= 0.506932
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.257945 7.019032
2 0.274360 7.465718
3 0.506938 13.794475
Converged root to diff. -0.000005 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -112.625923377303224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8904 %
Double Excitation Contribution (+/-): 0.2179 % / 1.8917 %
||T1||/||T2|| : 6.8120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.680096 |
| 3 2 | 1 1 | 19 | | 0.680096 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.054226 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.041917 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.054226 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.041917 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.197879
Printed all double excitations greater than 0.029049
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9871 %
Double Excitation Contribution (+/-): 0.2402 % / 2.7727 %
||T1||/||T2|| : 5.6736
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.679013 |
| 3 2 | 1 1 | 19 | | 0.679013 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.040902 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.065642 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.046305 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.065642 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.046305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.196964
Printed all double excitations greater than 0.034716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7945 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.0484 %
Double Excitation Contribution (+/-): 8.0105 % / 89.9411 %
||T1||/||T2|| : 0.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.097766 |
| 3 2 | 1 1 | 19 | | 0.097766 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 2 3 | 16 31 | (+) 2356 | 0.255460 |
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.842504 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.200386 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.200386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.028625
Printed all double excitations greater than 0.197941
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= 0.274360
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258124 7.023912
2 0.274961 7.482074
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= 0.274961
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258125 7.023952
2 0.274962 7.482106
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 -112.857898680452166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9882 %
Double Excitation Contribution (+/-): 0.2159 % / 1.7960 %
||T1||/||T2|| : 6.9789
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.680444 |
| 3 2 | 1 1 | 19 | | 0.680444 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052206 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040088 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.052206 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.040088 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197978
Printed all double excitations greater than 0.028368
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.4821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1141 %
Double Excitation Contribution (+/-): 0.2370 % / 2.6489 %
||T1||/||T2|| : 5.8009
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.679472 |
| 3 2 | 1 1 | 19 | | 0.679472 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.039707 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.063633 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.044608 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.063633 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.197093
Printed all double excitations greater than 0.033976
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.258125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.258135 7.024217
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 -112.874725817932728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.0242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9936 %
Double Excitation Contribution (+/-): 0.2157 % / 1.7906 %
||T1||/||T2|| : 6.9887
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.680464 |
| 3 2 | 1 1 | 19 | | 0.680464 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.052095 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.039983 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.052095 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.039983 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.197983
Printed all double excitations greater than 0.028329
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -112.7296828864
Total MP2 energy: -113.1109094114
Total CC2 energy: -113.1268705068
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3076776 | 8.37233 | 67527.427 | 95.52 |
| ^1A1 | 2 | 0.4068179 | 11.07008 | 89286.201 | 92.46 |
| ^1A1 | 3 | 0.5262620 | 14.32032 | 115501.149 | 94.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2411704 | 6.56258 | 52930.792 | 98.81 |
| ^3A1 | 2 | 0.2705686 | 7.36255 | 59382.937 | 98.63 |
| ^3A1 | 3 | 0.4767359 | 12.97264 | 104631.426 | 98.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2748107 | 7.47798 | 60313.975 | 95.32 |
| ^1B1 | 2 | 0.4755564 | 12.94055 | 104372.567 | 91.04 |
| ^1B1 | 3 | 0.5524468 | 15.03284 | 121248.058 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2051029 | 5.58113 | 45014.875 | 99.09 |
| ^3B1 | 2 | 0.4023724 | 10.94911 | 88310.542 | 97.69 |
| ^3B1 | 3 | 0.5309594 | 14.44814 | 116532.124 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2748107 | 7.47798 | 60313.975 | 95.32 |
| ^1B2 | 2 | 0.4755564 | 12.94055 | 104372.567 | 91.04 |
| ^1B2 | 3 | 0.5524468 | 15.03284 | 121248.058 | 94.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2051029 | 5.58113 | 45014.875 | 99.09 |
| ^3B2 | 2 | 0.4023724 | 10.94911 | 88310.542 | 97.69 |
| ^3B2 | 3 | 0.5309594 | 14.44814 | 116532.124 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2960398 | 8.05565 | 64973.218 | 94.87 |
| ^1A2 | 2 | 0.3076773 | 8.37233 | 67527.364 | 93.96 |
| ^1A2 | 3 | 0.6714650 | 18.27149 | 147369.528 | 92.31 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2705674 | 7.36251 | 59382.670 | 98.63 |
| ^3A2 | 2 | 0.2944969 | 8.01367 | 64634.606 | 98.30 |
| ^3A2 | 3 | 0.6704061 | 18.24268 | 147137.141 | 97.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8191929096
2 ^1A1 -112.7200526384
3 ^1A1 -112.6006085459
1 ^3A1 -112.8857000708
2 ^3A1 -112.8563019351
3 ^3A1 -112.6501346474
1 ^1B1 -112.8520598131
2 ^1B1 -112.6513140960
3 ^1B1 -112.5744237020
1 ^3B1 -112.9217676437
2 ^3B1 -112.7244980665
3 ^3B1 -112.5959110761
1 ^1B2 -112.8520598131
2 ^1B2 -112.6513140960
3 ^1B2 -112.5744237020
1 ^3B2 -112.9217676437
2 ^3B2 -112.7244980665
3 ^3B2 -112.5959110761
1 ^1A2 -112.8308307396
2 ^1A2 -112.8191931951
3 ^1A2 -112.4554055264
1 ^3A2 -112.8563031505
2 ^3A2 -112.8323735687
3 ^3A2 -112.4564643593
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1268705068
Total CCSD energy: -113.1068017016
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2827711 | 7.69459 | 62061.081 | 93.42 |
| ^1A1 | 2 | 0.4273063 | 11.62760 | 93782.891 | 92.58 |
| ^1A1 | 3 | 0.5339468 | 14.52943 | 117187.774 | 92.95 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2210603 | 6.01536 | 48517.124 | 98.80 |
| ^3A1 | 2 | 0.2521609 | 6.86165 | 55342.912 | 98.50 |
| ^3A1 | 3 | 0.4796288 | 13.05136 | 105266.348 | 98.19 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2717695 | 7.39523 | 59646.516 | 94.64 |
| ^1B1 | 2 | 0.4636585 | 12.61679 | 101761.269 | 79.37 |
| ^1B1 | 3 | 0.5447006 | 14.82206 | 119547.964 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1996001 | 5.43139 | 43807.157 | 98.89 |
| ^3B1 | 2 | 0.4008761 | 10.90839 | 87982.141 | 97.33 |
| ^3B1 | 3 | 0.5197630 | 14.14347 | 114074.799 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2717695 | 7.39523 | 59646.516 | 94.64 |
| ^1B2 | 2 | 0.4636585 | 12.61679 | 101761.269 | 79.37 |
| ^1B2 | 3 | 0.5447006 | 14.82206 | 119547.964 | 93.22 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1996001 | 5.43139 | 43807.157 | 98.89 |
| ^3B2 | 2 | 0.4008761 | 10.90839 | 87982.141 | 97.33 |
| ^3B2 | 3 | 0.5197630 | 14.14347 | 114074.799 | 97.81 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2781504 | 7.56886 | 61046.958 | 93.57 |
| ^1A2 | 2 | 0.2827705 | 7.69458 | 62060.947 | 90.97 |
| ^1A2 | 3 | 0.6434171 | 17.50827 | 141213.730 | 2.83 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2521619 | 6.86168 | 55343.148 | 98.50 |
| ^3A2 | 2 | 0.2714605 | 7.38681 | 59578.684 | 97.80 |
| ^3A2 | 3 | 0.6017444 | 16.37430 | 132067.630 | 1.31 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8240306068
2 ^1A1 -112.6794954041
3 ^1A1 -112.5728549104
1 ^3A1 -112.8857414189
2 ^3A1 -112.8546408386
3 ^3A1 -112.6271729268
1 ^1B1 -112.8350321737
2 ^1B1 -112.6431432405
3 ^1B1 -112.5621010956
1 ^3B1 -112.9072016071
2 ^3B1 -112.7059255686
3 ^3B1 -112.5870386701
1 ^1B2 -112.8350321737
2 ^1B2 -112.6431432405
3 ^1B2 -112.5621010956
1 ^3B2 -112.9072016071
2 ^3B2 -112.7059255686
3 ^3B2 -112.5870386701
1 ^1A2 -112.8286512917
2 ^1A2 -112.8240312166
3 ^1A2 -112.4633845994
1 ^3A2 -112.8546397643
2 ^3A2 -112.8353412410
3 ^3A2 -112.5050572977
Total SCF energy: -112.7296828864
Total RSTAR energy: -113.1068017016
Total CC3 energy: -113.1328610325
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2857622 | 7.77598 | 62717.545 | 91.74 |
| ^1A1 | 2 | 0.4211684 | 11.46058 | 92435.786 | 88.36 |
| ^1A1 | 3 | 0.5210170 | 14.17759 | 114350.014 | 90.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2289806 | 6.23088 | 50255.436 | 98.43 |
| ^3A1 | 2 | 0.2581386 | 7.02431 | 56654.879 | 97.99 |
| ^3A1 | 3 | 0.4678949 | 12.73207 | 102691.063 | 97.62 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2694433 | 7.33193 | 59135.971 | 93.07 |
| ^1B1 | 2 | 0.4399817 | 11.97251 | 96564.811 | 61.61 |
| ^1B1 | 3 | 0.5444069 | 14.81406 | 119483.495 | 83.47 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1980273 | 5.38860 | 43461.977 | 98.51 |
| ^3B1 | 2 | 0.3942311 | 10.72757 | 86523.723 | 93.93 |
| ^3B1 | 3 | 0.4701498 | 12.79343 | 103185.945 | 19.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2694433 | 7.33193 | 59135.971 | 93.07 |
| ^1B2 | 2 | 0.4399817 | 11.97251 | 96564.811 | 61.61 |
| ^1B2 | 3 | 0.5444069 | 14.81406 | 119483.495 | 83.47 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1980273 | 5.38860 | 43461.977 | 98.51 |
| ^3B2 | 2 | 0.3942311 | 10.72757 | 86523.723 | 93.93 |
| ^3B2 | 3 | 0.4701498 | 12.79343 | 103185.945 | 19.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2812689 | 7.65372 | 61731.390 | 91.31 |
| ^1A2 | 2 | 0.2857589 | 7.77590 | 62716.830 | 88.50 |
| ^1A2 | 3 | 0.5517446 | 15.01373 | 121093.940 | 1.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2581352 | 7.02422 | 56654.131 | 97.99 |
| ^3A2 | 2 | 0.2749624 | 7.48211 | 60347.260 | 97.11 |
| ^3A2 | 3 | 0.5069377 | 13.79448 | 111259.954 | 2.05 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -112.8470988697
2 ^1A1 -112.7116925990
3 ^1A1 -112.6118440258
1 ^3A1 -112.9038804158
2 ^3A1 -112.8747224095
3 ^3A1 -112.6649661198
1 ^1B1 -112.8634177212
2 ^1B1 -112.6928793742
3 ^1B1 -112.5884541689
1 ^3B1 -112.9348336943
2 ^3B1 -112.7386299381
3 ^3B1 -112.6627112697
1 ^1B2 -112.8634177212
2 ^1B2 -112.6928793742
3 ^1B2 -112.5884541689
1 ^3B2 -112.9348336943
2 ^3B2 -112.7386299381
3 ^3B2 -112.6627112697
1 ^1A2 -112.8515921216
2 ^1A2 -112.8471021264
3 ^1A2 -112.5811164377
1 ^3A2 -112.8747258179
2 ^3A2 -112.8578986805
3 ^3A2 -112.6259233773
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 14521.986 1505.905
Date and time (Linux) : Wed Oct 9 15:45:46 2019
Host name : nazare050.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 2 minutes 3 seconds
Total wall time used in DALTON: 25 minutes 6 seconds
Date and time (Linux) : Wed Oct 9 15:45:46 2019
Host name : nazare050.cluster
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