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BSE-PES/Data/diatomics/CO/TZ/co_co-10.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 14:41:08 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/CO/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=6.0 Atoms=1
C 0.0000000 0.0000000000 0.000
Charge=8.0 Atoms=1
O 0.00000000 0.0000000000 1.000
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 6.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 6 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 8.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 8 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
8 : 0.00000000 0.00000000 0.42864927 Isotope 1
6 : 0.00000000 0.00000000 -0.57135073 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
C 12.000000
O 15.994915
Total mass: 27.994915 amu
Natural abundance: 98.663 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
C 1 6.0000 47 35 [10s5p2d1f|4s3p2d1f]
O 1 8.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
C : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.5713507257
O : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4286492743
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 C z 3
2 O z 6
Symmetry B1 ( 2)
3 C x 1
4 O x 4
Symmetry B2 ( 3)
5 C y 2
6 O y 5
Interatomic separations (in Angstrom):
--------------------------------------
C O
------ ------
C : 0.000000
O : 0.529177 0.000000
Max interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
between atoms 2 and 1, "O " and "C ".
Min YX interatomic separation is 0.5292 Angstrom ( 1.0000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: O C 0.529177
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 1.919934 0.000000 1.000000 0.000000
IC 1.919934 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 263227.28 MHz ( 8.780317 cm-1)
@ Nuclear repulsion energy : 48.000000000000 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 0.00108984 0.00277010 0.00924005
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.69 seconds
Total CPU time used in HERMIT: 0.73 seconds
Total wall time used in HERMIT: 0.19 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-20.748212 -11.466834 -1.718899 -0.782691 -0.253684
-0.034579
Huckel EWMO eigenvalues for symmetry : 2
-0.882841 -0.140259
Huckel EWMO eigenvalues for symmetry : 3
-0.882841 -0.140259
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 14:41:08 2019
Host name : nazare087.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.23 seconds
WALL time used in FORMSUP is 0.05 seconds
@ 1 -106.692211914 7.62D+00 -1.07D+02 5 1 1 0
Virial theorem: -V/T = 1.895483
@ MULPOP C -0.21; O 0.21;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -108.100864125 2.56D+00 -1.41D+00 5 1 1 0
Virial theorem: -V/T = 1.839195
@ MULPOP C -1.22; O 1.22;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -108.261869698 3.58D-01 -1.61D-01 5 1 1 0
Virial theorem: -V/T = 1.871753
@ MULPOP C -1.28; O 1.28;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -108.270779780 9.80D-02 -8.91D-03 5 1 1 0
Virial theorem: -V/T = 1.870672
@ MULPOP C -1.30; O 1.30;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -108.271600874 2.32D-02 -8.21D-04 5 1 1 0
Virial theorem: -V/T = 1.870713
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 6 -108.271642125 3.98D-03 -4.13D-05 5 1 1 0
Virial theorem: -V/T = 1.870718
@ MULPOP C -1.32; O 1.32;
-----------------------------------------------------------------------------
@ 7 -108.271643400 7.63D-04 -1.27D-06 5 1 1 0
Virial theorem: -V/T = 1.870728
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 8 -108.271643442 5.48D-05 -4.27D-08 5 1 1 0
Virial theorem: -V/T = 1.870722
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 9 -108.271643443 5.88D-06 -3.83D-10 5 1 1 0
Virial theorem: -V/T = 1.870722
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 10 -108.271643443 1.24D-06 -5.31D-12 5 1 1 0
Virial theorem: -V/T = 1.870722
@ MULPOP C -1.33; O 1.33;
-----------------------------------------------------------------------------
@ 11 -108.271643443 4.00D-07 -1.42D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -108.271643442819 4.00D-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 -20.84855637 -11.59357173 -1.52301948 -0.66197978 -0.45030997
0.25105157 0.36961883 0.70675732 0.81825551 1.04376852
1.25584426 1.63960561 1.94348402 2.23859625 2.85969966
2.97026455 3.15731887 3.22058216 3.53503567 3.77912205
5.03823911 6.32616119 6.56298150 7.08598239 7.25892708
2 B1 -1.17591672 0.24644693 0.53807210 0.85548964 1.41644504
1.56963338 2.79547814 2.93534682 3.42938830 3.64677279
4.88686074 5.94372114 6.11812619 7.04582816 9.58860911
10.98456408
3 B2 -1.17591672 0.24644693 0.53807210 0.85548964 1.41644504
1.56963338 2.79547814 2.93534682 3.42938830 3.64677279
4.88686074 5.94372114 6.11812619 7.04582816 9.58860911
10.98456408
4 A2 0.81825551 1.94348402 3.15731887 3.77912205 6.56298150
7.80073716
E(LUMO) : 0.24644693 au (symmetry 2)
- E(HOMO) : -0.45030997 au (symmetry 1)
------------------------------------------
gap : 0.69675690 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.404 0.087
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -108.271643442819
@ Nuclear repulsion: 48.000000000000
@ Electronic energy: -156.271643442819
@ Final gradient norm: 0.000000399860
Date and time (Linux) : Wed Oct 9 14:41:08 2019
Host name : nazare087.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :s -0.0111 -0.9647 0.0366 -0.0407 0.0243 -0.0918 0.0151
2 C :s 0.0052 0.0701 -0.9252 0.6975 0.5822 -0.2394 -0.1769
3 C :s 0.0187 0.0270 0.1734 -0.2652 0.0325 0.4052 -0.1422
4 C :s -0.0021 -0.0195 0.3140 -0.3407 0.3109 -3.7271 1.7545
5 C :pz -0.0073 -0.1268 -0.5794 0.9186 -0.8128 -0.2724 0.4643
6 C :pz 0.0369 0.1368 -0.0576 -0.2040 0.2167 -0.0137 0.0090
7 C :pz 0.0031 0.0423 0.1630 -0.2710 0.0889 -1.4180 -1.9102
8 C :dxx -0.0044 -0.0050 0.0021 0.0061 -0.0058 0.0610 -0.0729
9 C :dyy -0.0044 -0.0050 0.0021 0.0061 -0.0058 0.0610 -0.0729
10 C :dzz -0.0033 -0.0226 -0.0472 0.0649 -0.0314 0.0465 -0.0759
11 C :dxx 0.0049 0.0044 -0.0547 0.0538 -0.0309 0.3193 -0.4130
12 C :dyy 0.0049 0.0044 -0.0547 0.0538 -0.0309 0.3193 -0.4130
13 C :dzz 0.0074 0.0081 -0.0766 0.0363 -0.0319 0.2046 -0.7428
14 C :fxxz -0.0048 -0.0083 0.0174 -0.0009 -0.0081 0.0019 -0.0203
15 C :fyyz -0.0048 -0.0083 0.0174 -0.0009 -0.0081 0.0019 -0.0203
16 C :fzzz -0.0040 -0.0106 0.0087 0.0059 -0.0099 -0.0134 -0.0484
17 O :s -0.9844 0.0695 0.0448 -0.0508 0.0153 0.0276 -0.0578
18 O :s 0.0320 0.0134 -0.9338 -0.1054 -0.3043 0.2871 -0.0194
19 O :s -0.0189 0.0067 0.1063 -0.0880 0.0262 -0.2268 -0.0489
20 O :s -0.0489 -0.0721 0.7997 -0.7298 0.1254 3.3105 1.4874
21 O :pz 0.0589 0.0909 0.2430 -1.2084 0.1133 0.2497 -0.1323
22 O :pz -0.0587 -0.0331 0.0404 0.0955 -0.0391 -0.0661 0.5348
23 O :pz -0.0121 -0.0179 -0.2236 0.2892 -0.1504 0.1702 0.8688
24 O :dxx 0.0011 0.0054 0.0020 -0.0119 0.0072 -0.0228 -0.0033
25 O :dyy 0.0011 0.0054 0.0020 -0.0119 0.0072 -0.0228 -0.0033
26 O :dzz -0.0061 -0.0109 -0.0096 0.0193 -0.0149 -0.0219 -0.0064
27 O :dxx 0.0006 0.0013 0.0108 -0.0096 -0.0016 -0.1998 -0.0143
28 O :dyy 0.0006 0.0013 0.0108 -0.0096 -0.0016 -0.1998 -0.0143
29 O :dzz 0.0015 -0.0074 -0.0255 0.0203 -0.0183 -0.2140 -0.1662
30 O :fxxz 0.0018 -0.0036 -0.0047 0.0066 -0.0067 0.0075 -0.0157
31 O :fyyz 0.0018 -0.0036 -0.0047 0.0066 -0.0067 0.0075 -0.0157
Orbital 8 9 10 11 12 13 14
1 C :s 0.1088 0.0000 0.2345 0.2553 -0.1117 0.0000 0.0182
2 C :s 0.7802 0.0000 1.2328 1.5568 -0.1948 0.0000 0.6754
3 C :s 1.3505 0.0000 -1.8784 0.1582 -4.5301 0.0000 -7.2568
4 C :s -1.8500 -0.0000 3.0766 2.1097 0.2621 -0.0000 0.3648
5 C :pz 0.6556 0.0000 0.2245 -0.2183 -2.1704 -0.0000 0.2326
6 C :pz -3.3961 0.0000 0.0184 -1.6906 5.5416 0.0000 2.7752
7 C :pz -1.1765 0.0000 1.7645 -0.8331 0.1954 0.0000 0.2922
8 C :dxx 0.0713 0.0253 -0.1503 -0.1978 -0.2377 0.0947 -0.2787
9 C :dyy 0.0713 -0.0253 -0.1503 -0.1978 -0.2377 -0.0947 -0.2787
10 C :dzz -0.1784 0.0000 -0.0178 -0.3801 0.1158 -0.0000 0.3534
11 C :dxx 0.4988 0.5513 -0.8975 -0.9728 -2.0543 0.5015 -1.5387
12 C :dyy 0.4988 -0.5513 -0.8975 -0.9728 -2.0543 -0.5015 -1.5387
13 C :dzz -0.1974 0.0000 0.4839 -2.2526 0.0942 0.0000 -0.0226
14 C :fxxz 0.1678 0.0729 0.0107 0.0249 -0.2887 0.1577 -0.0923
15 C :fyyz 0.1678 -0.0729 0.0107 0.0249 -0.2887 -0.1577 -0.0923
16 C :fzzz 0.0776 -0.0000 0.1324 -0.0795 -0.0948 -0.0000 0.1541
17 O :s 0.1168 -0.0000 -0.0171 0.0346 -0.5217 -0.0000 -0.0653
18 O :s 0.3013 -0.0000 0.3624 0.0790 -2.1210 -0.0000 -0.2841
19 O :s 0.5650 0.0000 0.3265 0.5996 -1.9360 0.0000 -1.5770
20 O :s -0.3041 -0.0000 -4.4124 1.7119 13.3576 -0.0000 8.4777
21 O :pz -0.4387 0.0000 0.0417 0.1013 0.1418 -0.0000 -0.8727
22 O :pz 0.1150 0.0000 -1.0277 1.7896 -2.9135 0.0000 -2.1468
23 O :pz 3.4395 0.0000 -1.6906 0.7878 -4.2910 0.0000 -4.2776
24 O :dxx 0.0246 0.0162 0.0388 0.0651 -0.1295 -0.0154 -0.1296
25 O :dyy 0.0246 -0.0162 0.0388 0.0651 -0.1295 0.0154 -0.1296
26 O :dzz 0.0211 0.0000 0.0584 -0.0395 -0.0338 -0.0000 -0.0230
27 O :dxx 0.2924 -0.1036 0.2853 0.4325 -1.3478 -0.8455 -1.4082
28 O :dyy 0.2924 0.1036 0.2853 0.4325 -1.3478 0.8455 -1.4082
29 O :dzz -0.2419 -0.0000 0.6752 -0.0924 -0.6635 -0.0000 1.3250
30 O :fxxz 0.0362 0.0147 0.0080 -0.0841 0.0744 0.0745 -0.0520
31 O :fyyz 0.0362 -0.0147 0.0080 -0.0841 0.0744 -0.0745 -0.0520
32 O :fzzz 0.0875 0.0000 0.0026 -0.0119 -0.0059 0.0000 -0.2082
Orbital 15
1 C :s -0.3766
2 C :s -1.1181
3 C :s 2.4155
4 C :s -1.3312
5 C :pz 0.3493
6 C :pz 1.1287
7 C :pz -1.5052
8 C :dxx -0.0136
9 C :dyy -0.0136
10 C :dzz 0.2461
11 C :dxx -0.2764
12 C :dyy -0.2764
13 C :dzz -1.0732
14 C :fxxz -0.2108
15 C :fyyz -0.2108
16 C :fzzz -0.4565
17 O :s 0.0867
18 O :s 1.0594
19 O :s -1.8505
20 O :s 8.9803
21 O :pz -0.7471
22 O :pz 3.6850
23 O :pz -0.2782
24 O :dxx -0.1643
25 O :dyy -0.1643
26 O :dzz -0.1928
27 O :dxx -1.2812
28 O :dyy -1.2812
29 O :dzz -1.9579
30 O :fxxz -0.0751
31 O :fyyz -0.0751
32 O :fzzz -0.0913
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :px 0.9690 -0.0033 -0.3870 -0.0557 -0.4900 -1.9090 -2.0684
2 C :px -0.3591 0.2268 -2.8138 -0.0971 5.7844 5.5525 2.9155
3 C :px -0.2925 -1.6924 -0.7754 -1.8086 0.9045 0.5676 -0.2150
4 C :dxz 0.0885 0.0473 -0.1610 -0.0882 0.3580 0.3257 0.6788
5 C :dxz 0.0563 -0.2136 -0.5136 -1.2894 2.6480 0.1214 -0.4524
6 C :fxxx 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
7 C :fxyy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
8 C :fxzz 0.0332 -0.0464 0.0971 -0.1446 -0.0199 -0.3629 -0.3255
9 O :px 0.9686 0.2827 0.0516 -0.5976 -0.1441 -0.0539 1.2343
10 O :px -0.2805 -0.0320 0.5117 0.3203 -3.1735 0.0023 -1.8310
11 O :px -0.2849 0.7928 2.9348 2.9392 -3.0551 -1.6329 0.9109
12 O :dxz -0.0514 -0.0002 -0.0019 0.0229 0.1069 0.1345 0.1108
13 O :dxz 0.0234 -0.0021 -0.3261 -0.2008 0.3754 1.0806 -0.8326
14 O :fxxx -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
15 O :fxyy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
16 O :fxzz 0.0101 -0.0038 0.0433 -0.0078 0.0644 -0.1626 0.0203
Orbital 8 9 10 11
1 C :px -0.0000 0.6212 -1.5712 0.9485
2 C :px -0.0000 -1.3730 -6.2510 -1.0910
3 C :px -0.0000 -0.6071 0.4982 -0.0756
4 C :dxz -0.0000 -0.1616 -0.4484 -0.1109
5 C :dxz -0.0000 -1.5297 -1.2570 0.7581
6 C :fxxx -0.2070 0.0983 0.7621 0.4775
7 C :fxyy 0.6209 0.0983 0.7621 0.4775
8 C :fxzz 0.0000 -1.1127 0.4435 0.0740
9 O :px -0.0000 -0.9137 -0.5086 3.8598
10 O :px 0.0000 3.3529 3.0236 -6.0033
11 O :px 0.0000 1.1615 2.0011 -1.6127
12 O :dxz -0.0000 -0.1187 -0.0307 0.0973
13 O :dxz -0.0000 0.6258 -1.0473 0.9306
14 O :fxxx 0.0059 -0.0613 -0.0755 0.2193
15 O :fxyy -0.0178 -0.0613 -0.0755 0.2193
16 O :fxzz 0.0000 -0.1842 0.0075 0.5188
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 C :py 0.9690 -0.0033 -0.3870 -0.0557 -0.4900 -1.9090 -2.0684
2 C :py -0.3591 0.2268 -2.8138 -0.0971 5.7844 5.5525 2.9155
3 C :py -0.2925 -1.6924 -0.7754 -1.8086 0.9045 0.5676 -0.2150
4 C :dyz 0.0885 0.0473 -0.1610 -0.0882 0.3580 0.3257 0.6788
5 C :dyz 0.0563 -0.2136 -0.5136 -1.2894 2.6480 0.1214 -0.4524
6 C :fxxy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
7 C :fyyy 0.0134 -0.0347 0.1340 -0.0433 -0.2527 -0.3439 -0.3356
8 C :fyzz 0.0332 -0.0464 0.0971 -0.1446 -0.0199 -0.3629 -0.3255
9 O :py 0.9686 0.2827 0.0516 -0.5976 -0.1441 -0.0539 1.2343
10 O :py -0.2805 -0.0320 0.5117 0.3203 -3.1735 0.0023 -1.8310
11 O :py -0.2849 0.7928 2.9348 2.9392 -3.0551 -1.6329 0.9109
12 O :dyz -0.0514 -0.0002 -0.0019 0.0229 0.1069 0.1345 0.1108
13 O :dyz 0.0234 -0.0021 -0.3261 -0.2008 0.3754 1.0806 -0.8326
14 O :fxxy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
15 O :fyyy -0.0000 0.0041 -0.0010 0.0119 0.1110 -0.0142 0.1251
16 O :fyzz 0.0101 -0.0038 0.0433 -0.0078 0.0644 -0.1626 0.0203
Orbital 8 9 10 11
1 C :py 0.0000 0.6212 -1.5712 0.9485
2 C :py -0.0000 -1.3730 -6.2510 -1.0910
3 C :py -0.0000 -0.6071 0.4982 -0.0756
4 C :dyz -0.0000 -0.1616 -0.4484 -0.1109
5 C :dyz -0.0000 -1.5297 -1.2570 0.7581
6 C :fxxy 0.6209 0.0983 0.7621 0.4775
7 C :fyyy -0.2070 0.0983 0.7621 0.4775
8 C :fyzz 0.0000 -1.1127 0.4435 0.0740
9 O :py 0.0000 -0.9137 -0.5086 3.8598
10 O :py 0.0000 3.3529 3.0236 -6.0033
11 O :py 0.0000 1.1615 2.0011 -1.6127
12 O :dyz -0.0000 -0.1187 -0.0307 0.0973
13 O :dyz -0.0000 0.6258 -1.0473 0.9306
14 O :fxxy -0.0178 -0.0613 -0.0755 0.2193
15 O :fyyy 0.0059 -0.0613 -0.0755 0.2193
16 O :fyzz 0.0000 -0.1842 0.0075 0.5188
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 C :dxy 0.0507 -0.1893 -0.5569 -1.4139 -0.6902 -1.9169
2 C :dxy 1.1027 -1.0030 0.6305 -0.5171 -0.4303 -0.3002
3 C :fxyz 0.1458 -0.3153 0.9850 -1.5071 -0.3055 -1.1926
4 O :dxy 0.0325 0.0307 -0.0706 -0.0370 -0.8521 0.9717
5 O :dxy -0.2073 1.6910 -0.5487 2.0053 1.2854 1.4436
6 O :fxyz 0.0294 -0.1490 0.1530 -0.1971 -0.9498 -1.4764
Total CPU time used in SIRIUS : 0.46 seconds
Total wall time used in SIRIUS : 0.10 seconds
Date and time (Linux) : Wed Oct 9 14:41:08 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -108.6200356159322524
Iter. 1: Coupled cluster CC2 energy : -108.6200236978024378
Iter. 2: Coupled cluster CC2 energy : -108.6212754857378258
Iter. 3: Coupled cluster CC2 energy : -108.6214062150414321
Iter. 4: Coupled cluster CC2 energy : -108.6213670808385388
Iter. 5: Coupled cluster CC2 energy : -108.6213661343124670
Iter. 6: Coupled cluster CC2 energy : -108.6213686322493572
Iter. 7: Coupled cluster CC2 energy : -108.6213686008614303
Iter. 8: Coupled cluster CC2 energy : -108.6213684977907548
Iter. 9: Coupled cluster CC2 energy : -108.6213685080690396
Iter. 10: Coupled cluster CC2 energy : -108.6213685101983657
CC2 energy converged to within 0.10D-07 is -108.621368510198
Final 2-norm of the CC vector function: 1.92913717D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.2716434428
Total MP2 energy: -108.6200356159
Total CC2 energy: -108.6213685102
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4369838390 11.8909351356
2 0.5301423285 14.4259065874
3 0.5588433978 15.2069024098
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.184384671234909
@@ 1 2 -108.091226181674799
@@ 1 3 -108.062525112432652
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2882 %
Double Excitation Contribution : 2.7118 %
||T1||/||T2|| : 5.9897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.982702 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.037921 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.057920 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.072798 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.041392 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.036230 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.036230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9900
Printed all single excitations greater than 0.197270
Printed all double excitations greater than 0.032935
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.6335 %
Double Excitation Contribution : 3.3665 %
||T1||/||T2|| : 5.3577
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.833305 |
| 1 1 | 2 5 | 110 | | -0.508369 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.060953 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.065843 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.040107 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.046170 |
| 2 1 2 1 | 3 1 1 4 | 138 82 | 9535 | -0.037170 |
| 3 1 3 1 | 3 1 1 4 | 153 82 | 11710 | -0.037170 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.196605
Printed all double excitations greater than 0.036696
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2080 %
Double Excitation Contribution : 2.7920 %
||T1||/||T2|| : 5.9005
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.521707 |
| 1 1 | 2 5 | 110 | | 0.823707 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.039120 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.038673 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.049462 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.033427 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.079608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.197188
Printed all double excitations greater than 0.033419
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4102394346 11.1631828743
2 0.4751596059 12.9297505963
3 0.5072670148 13.8034376372
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.211129075551611
@@ 1 2 -108.146208904330564
@@ 1 3 -108.114101495384119
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1632 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4019 %
Double Excitation Contribution (+/-): 0.1433 % / 0.4547 %
||T1||/||T2|| : 12.8921
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.922877 |
| 1 1 | 2 5 | 110 | | -0.350105 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.029493 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.019443 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.015920 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.015920 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9879
Printed all single excitations greater than 0.199401
Printed all double excitations greater than 0.015467
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5037 %
Double Excitation Contribution (+/-): 0.1073 % / 0.3891 %
||T1||/||T2|| : 14.1589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.357293 |
| 1 1 | 2 5 | 110 | | 0.912379 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.033342 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.017824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.199503
Printed all double excitations greater than 0.014090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7898 %
Double Excitation Contribution (+/-): 0.3887 % / 0.8215 %
||T1||/||T2|| : 9.0349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.970158 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.035230 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.024454 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.029339 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.198786
Printed all double excitations greater than 0.022002
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160447962 11.3211547992
2 0.5383046970 14.6480159313
3 0.6654147726 18.1068570375
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.205323713951557
@@ 2 2 -108.083063813228563
@@ 2 3 -107.955953737551894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8190 %
Double Excitation Contribution : 3.1810 %
||T1||/||T2|| : 5.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.976431 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074146 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100235 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.043228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8157 %
Double Excitation Contribution : 4.1843 %
||T1||/||T2|| : 4.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.961420 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070364 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.068559 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.049883 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049818 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.043233 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.048231 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.065629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6546 %
Double Excitation Contribution : 2.3454 %
||T1||/||T2|| : 6.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | -0.205752 |
| 2 1 | 2 5 | 62 | | 0.952072 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.038669 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.048116 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036459 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.030638 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.041599 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.032317 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030629
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807167261 10.3598291099
2 0.5338124627 14.5257760197
3 0.6098075509 16.5937075626
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.240651784066543
@@ 2 2 -108.087556047457085
@@ 2 3 -108.011560959262894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4617 %
Double Excitation Contribution (+/-): 0.1058 % / 0.4325 %
||T1||/||T2|| : 13.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.972622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016809 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5481 %
Double Excitation Contribution (+/-): 0.4235 % / 1.0284 %
||T1||/||T2|| : 8.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.973408 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.033216 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.035672 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024574 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024292 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.033070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4076 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4592 %
||T1||/||T2|| : 12.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.932841 |
| 2 1 | 3 5 | 63 | | -0.295179 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023974 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023874 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015393
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4160447962 11.3211547992
2 0.5383046970 14.6480159313
3 0.6654147726 18.1068570375
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.205323713951586
@@ 3 2 -108.083063813228563
@@ 3 3 -107.955953737551624
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3212 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8190 %
Double Excitation Contribution : 3.1810 %
||T1||/||T2|| : 5.5170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.976431 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.074146 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.100235 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.043228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.196793
Printed all double excitations greater than 0.035670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8157 %
Double Excitation Contribution : 4.1843 %
||T1||/||T2|| : 4.7853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.961420 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.070364 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.068559 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.043233 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.048231 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.049883 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049818 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.065629 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195771
Printed all double excitations greater than 0.040911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1069 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6546 %
Double Excitation Contribution : 2.3454 %
||T1||/||T2|| : 6.4527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | -0.205752 |
| 3 1 | 2 5 | 62 | | 0.952072 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.038669 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.048116 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036459 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.030638 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.032317 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.041599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9786
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030629
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 62
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3807167261 10.3598291099
2 0.5338124627 14.5257760197
3 0.6098075509 16.5937075626
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.240651784066571
@@ 3 2 -108.087556047457099
@@ 3 3 -108.011560959262738
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3598 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4617 %
Double Excitation Contribution (+/-): 0.1058 % / 0.4325 %
||T1||/||T2|| : 13.5935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.972622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.016809 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.033771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014673
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5481 %
Double Excitation Contribution (+/-): 0.4235 % / 1.0284 %
||T1||/||T2|| : 8.2385
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.973408 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.033216 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.035672 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.024292 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.024574 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.033070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.198543
Printed all double excitations greater than 0.024099
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5937 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4076 %
Double Excitation Contribution (+/-): 0.1331 % / 0.4592 %
||T1||/||T2|| : 12.9542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.932841 |
| 3 1 | 3 5 | 63 | | -0.295179 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.023974 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.023874 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.017411 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015393
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8784048277 23.9026112586
2 1.0020221937 27.2664108994
3 1.0443364337 28.4178399424
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.742963682492217
@@ 4 2 -107.619346316507617
@@ 4 3 -107.577032076480251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.9026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0946 %
Double Excitation Contribution : 2.9054 %
||T1||/||T2|| : 5.7809
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.976938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.072488 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.051195 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.047204 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.036391 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | 0.046157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197073
Printed all double excitations greater than 0.034090
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.2664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2204 %
Double Excitation Contribution : 3.7796 %
||T1||/||T2|| : 5.0456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.967520 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 26 1 2 | 3 53 | 14787 | -0.048311 |
| 2 1 3 1 | 7 24 1 2 | 52 51 | 14716 | -0.057730 |
| 2 1 3 1 | 9 24 1 2 | 54 51 | 14718 | 0.057999 |
| 2 1 3 1 | 3 25 1 2 | 48 52 | 14772 | -0.048311 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.196184
Printed all double excitations greater than 0.038883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7004 %
Double Excitation Contribution : 4.2996 %
||T1||/||T2|| : 4.7178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.683271 |
| 3 2 | 1 1 | 31 | | 0.683302 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.042115 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | 16724 | -0.055399 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | 19173 | 0.045188 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | 19199 | -0.055395 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | 16698 | 0.045190 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.195653
Printed all double excitations greater than 0.041471
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8511456096 23.1608502009
2 0.9994993202 27.1977600201
3 1.0381478216 28.2494392396
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.770222900616943
@@ 4 2 -107.621869189977744
@@ 4 3 -107.583220688622319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.1609 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5442 %
Double Excitation Contribution (+/-): 0.0906 % / 0.3653 %
||T1||/||T2|| : 14.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.991013 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.017664 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.023974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.199544
Printed all double excitations greater than 0.013503
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7310 %
Double Excitation Contribution (+/-): 0.3307 % / 0.9383 %
||T1||/||T2|| : 8.8207
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.982878 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 3 26 1 2 | 3 53 | (-) 14787 | 0.024316 |
| 2 1 3 1 | 7 24 1 2 | 52 51 | (-) 14716 | 0.028459 |
| 2 1 3 1 | 9 24 1 2 | 54 51 | (-) 14718 | -0.029685 |
| 2 1 3 1 | 3 25 1 2 | 48 52 | (-) 14772 | 0.024316 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.198727
Printed all double excitations greater than 0.022530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2494 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5597 %
Double Excitation Contribution (+/-): 0.4744 % / 0.9659 %
||T1||/||T2|| : 8.2723
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.686479 |
| 3 2 | 1 1 | 31 | | 0.686474 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.027485 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.027485 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.198554
Printed all double excitations greater than 0.024002
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -108.6213685101983657
Iter. 1: Coupled cluster CCSD energy : -108.6290069651508219
Iter. 2: Coupled cluster CCSD energy : -108.6325908597330283
Iter. 3: Coupled cluster CCSD energy : -108.6325414484195164
Iter. 4: Coupled cluster CCSD energy : -108.6324988340654443
Iter. 5: Coupled cluster CCSD energy : -108.6325030187886256
Iter. 6: Coupled cluster CCSD energy : -108.6325030996327143
Iter. 7: Coupled cluster CCSD energy : -108.6325029343574045
Iter. 8: Coupled cluster CCSD energy : -108.6325029615935733
Iter. 9: Coupled cluster CCSD energy : -108.6325029630872478
CCSD energy converged to within 0.10D-07 is -108.632502963087
Final 2-norm of the CC vector function: 5.51965861D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.6213685102
Total CCSD energy: -108.6325029631
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4362800497 11.8717840558
2 0.5324396040 14.4884186336
3 0.5588118294 15.2060433903
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.196222913376317
@@ 1 2 -108.100063359068102
@@ 1 3 -108.073691133707158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8718 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3917 %
Double Excitation Contribution : 3.6083 %
||T1||/||T2|| : 5.1686
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.978192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.039807 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.062809 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.092141 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.048661 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.196359
Printed all double excitations greater than 0.037991
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4884 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4159 %
Double Excitation Contribution : 3.5841 %
||T1||/||T2|| : 5.1866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.709669 |
| 1 1 | 2 5 | 110 | | -0.668229 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.049465 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.060621 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.084132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.196383
Printed all double excitations greater than 0.037863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1015 %
Double Excitation Contribution : 3.8985 %
||T1||/||T2|| : 4.9649
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.684370 |
| 1 1 | 2 5 | 110 | | 0.685906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.047185 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.052476 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.061983 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.047561 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.090109 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.196063
Printed all double excitations greater than 0.039489
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4103650817 11.1666019048
2 0.4747871245 12.9196148628
3 0.5113755732 13.9152371969
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.222137881376852
@@ 1 2 -108.157715838585389
@@ 1 3 -108.121127389923913
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2526 %
Double Excitation Contribution (+/-): 0.1373 % / 0.6101 %
||T1||/||T2|| : 11.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925309 |
| 1 1 | 2 5 | 110 | | -0.341561 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.035632 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.021306 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.018486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.199251
Printed all double excitations greater than 0.017290
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9196 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3388 %
Double Excitation Contribution (+/-): 0.1020 % / 0.5592 %
||T1||/||T2|| : 12.2573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.346501 |
| 1 1 | 2 5 | 110 | | 0.916373 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.042712 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.022644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199338
Printed all double excitations greater than 0.016263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8009 %
Double Excitation Contribution (+/-): 0.3527 % / 0.8465 %
||T1||/||T2|| : 9.0772
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.969504 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.032519 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.028229 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.033915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.198797
Printed all double excitations greater than 0.021901
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4129686991 11.2374499367
2 0.5445963971 14.8192217995
3 0.6640087798 18.0685980271
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.219534264032532
@@ 2 2 -108.087906566035954
@@ 2 3 -107.968494183245539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4887 %
Double Excitation Contribution : 4.5113 %
||T1||/||T2|| : 4.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084060 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.128695 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.049382 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.045089 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.048429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7189 %
Double Excitation Contribution : 4.2811 %
||T1||/||T2|| : 4.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.959715 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.063653 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.066097 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.043667 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.045877 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.043287 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.076709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8358 %
Double Excitation Contribution : 3.1642 %
||T1||/||T2|| : 5.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | -0.202694 |
| 2 1 | 2 5 | 62 | | 0.948642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.042368 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.061924 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044434 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.040154 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.048569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035576
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3793246573 10.3219489888
2 0.5392495492 14.6737266670
3 0.6081415397 16.5483730900
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.253178305835945
@@ 2 2 -108.093253413935486
@@ 2 3 -108.024361423415513
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2409 %
Double Excitation Contribution (+/-): 0.0979 % / 0.6612 %
||T1||/||T2|| : 11.4338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.971799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023298 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045781 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.017692 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5617 %
Double Excitation Contribution (+/-): 0.3599 % / 1.0783 %
||T1||/||T2|| : 8.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.971265 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.030856 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.034495 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.025252 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.039226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1641 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7065 %
||T1||/||T2|| : 10.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.932142 |
| 2 1 | 3 5 | 63 | | -0.294908 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031834 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033340 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.021198 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.020576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018285
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4129686991 11.2374499367
2 0.5445963971 14.8192217995
3 0.6640087798 18.0685980271
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.219534264032561
@@ 3 2 -108.087906566035983
@@ 3 3 -107.968494183245468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4887 %
Double Excitation Contribution : 4.5113 %
||T1||/||T2|| : 4.6007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.969740 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084060 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.128695 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.049382 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.045089 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.048429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.195437
Printed all double excitations greater than 0.042480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.8192 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7189 %
Double Excitation Contribution : 4.2811 %
||T1||/||T2|| : 4.7285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.959715 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.063653 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.066097 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.043287 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.043667 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.045877 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.076709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.195672
Printed all double excitations greater than 0.041382
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0686 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8358 %
Double Excitation Contribution : 3.1642 %
||T1||/||T2|| : 5.5320
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | -0.202694 |
| 3 1 | 2 5 | 62 | | 0.948642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.042368 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.061924 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044434 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.040154 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.048569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.196810
Printed all double excitations greater than 0.035576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3793246573 10.3219489888
2 0.5392495492 14.6737266670
3 0.6081415397 16.5483730900
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.253178305835974
@@ 3 2 -108.093253413935500
@@ 3 3 -108.024361423415456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2409 %
Double Excitation Contribution (+/-): 0.0979 % / 0.6612 %
||T1||/||T2|| : 11.4338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.971799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.023298 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.045781 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.017692 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.018536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.199239
Printed all double excitations greater than 0.017426
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5617 %
Double Excitation Contribution (+/-): 0.3599 % / 1.0783 %
||T1||/||T2|| : 8.2782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.971265 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.030856 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.034495 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.025252 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.039226 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.198557
Printed all double excitations greater than 0.023986
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1641 %
Double Excitation Contribution (+/-): 0.1293 % / 0.7065 %
||T1||/||T2|| : 10.8919
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.932142 |
| 3 1 | 3 5 | 63 | | -0.294908 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.031834 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.033340 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.021198 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.020576 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.199162
Printed all double excitations greater than 0.018285
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8681513009 23.6235986020
2 0.9959743415 27.1018404706
3 1.0377703154 28.2391667732
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.764351662155931
@@ 4 2 -107.636528621558128
@@ 4 3 -107.594732647719056
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.6236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1279 %
Double Excitation Contribution : 6.8721 %
||T1||/||T2|| : 3.6813
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.957039 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.136082 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.053615 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.073296 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.053615 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.073296 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | 0.065154 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.070204 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | 15737 | 0.056948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.193006
Printed all double excitations greater than 0.052429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.1018 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4921 %
Double Excitation Contribution : 8.5079 %
||T1||/||T2|| : 3.2793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.946323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.094995 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.094995 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.107255 |
| 2 1 3 1 | 9 24 1 2 | 54 51 | 14718 | 0.060340 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.191303
Printed all double excitations greater than 0.058337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8492 %
Double Excitation Contribution : 16.1508 %
||T1||/||T2|| : 2.2785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.632824 |
| 3 2 | 1 1 | 31 | | 0.632845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.278128 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.089022 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.109362 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.089020 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.109360 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.183138
Printed all double excitations greater than 0.080376
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8470291057 23.0488344334
2 0.9939179016 27.0458818924
3 1.0384010993 28.2563312779
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.785473857344613
@@ 4 2 -107.638585061531160
@@ 4 3 -107.594101863758908
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0488 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2227 %
Double Excitation Contribution (+/-): 0.0982 % / 0.6791 %
||T1||/||T2|| : 11.2983
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.989449 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.027203 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.038389 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.017851 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.019025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.199221
Printed all double excitations greater than 0.017633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 27.0459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8591 %
Double Excitation Contribution (+/-): 0.2884 % / 1.8525 %
||T1||/||T2|| : 6.7608
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.979063 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.048936 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.048936 |
| 2 1 3 1 | 9 24 1 2 | 54 51 | (-) 14718 | -0.030970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.197847
Printed all double excitations greater than 0.029264
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.2563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1297 %
Double Excitation Contribution (+/-): 0.4003 % / 1.4700 %
||T1||/||T2|| : 7.2434
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.685397 |
| 3 2 | 1 1 | 31 | | 0.685392 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.034679 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | (-) 6543 | -0.028848 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.034680 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | (-) 6757 | 0.028848 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | 0.031461 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | 0.031462 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.198121
Printed all double excitations greater than 0.027352
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -108.6325029630872478
Iter. 1: Coupled cluster CC3 energy : -108.6396898188956328
Iter. 2: Coupled cluster CC3 energy : -108.6398088332000640
Iter. 3: Coupled cluster CC3 energy : -108.6399416279851948
Iter. 4: Coupled cluster CC3 energy : -108.6399576283519650
Iter. 5: Coupled cluster CC3 energy : -108.6399532880387682
Iter. 6: Coupled cluster CC3 energy : -108.6399533980691388
Iter. 7: Coupled cluster CC3 energy : -108.6399536568652593
Iter. 8: Coupled cluster CC3 energy : -108.6399536251581281
Iter. 9: Coupled cluster CC3 energy : -108.6399536271492252
CC3 energy converged to within 0.10D-07 is -108.639953627149
Final 2-norm of the CC vector function: 2.17972946D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.6325029631
Total CC3 energy: -108.6399536271
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.558812
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4356714256 11.8552225519
2 0.5306350393 14.4393139297
3 0.5566983617 15.1485330087
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.204282201528486
@@ 1 2 -108.109318587846175
@@ 1 3 -108.083255265469390
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5666 %
Double Excitation Contribution : 4.4334 %
||T1||/||T2|| : 4.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052449 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072414 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.101347 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051597 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048643 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042150 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5405 %
Double Excitation Contribution : 4.4595 %
||T1||/||T2|| : 4.6286
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.708701 |
| 1 1 | 2 5 | 110 | | -0.662560 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062555 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.069888 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.088752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195490
Printed all double excitations greater than 0.042235
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1085 %
Double Excitation Contribution : 4.8915 %
||T1||/||T2|| : 4.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.651022 |
| 1 1 | 2 5 | 110 | | 0.710412 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.057472 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.058105 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.079440 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.051479 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.099573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044234
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= 0.556698
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435671 11.855198
2 0.530633 14.439269
3 0.556696 15.148458
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.083258010707340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5666 %
Double Excitation Contribution : 4.4334 %
||T1||/||T2|| : 4.6428
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052449 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072414 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.101347 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051597 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048643 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042150 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195516
Printed all double excitations greater than 0.042111
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5403 %
Double Excitation Contribution : 4.4597 %
||T1||/||T2|| : 4.6285
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.708748 |
| 1 1 | 2 5 | 110 | | -0.662509 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062560 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.069892 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.088745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.195489
Printed all double excitations greater than 0.042236
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1085 %
Double Excitation Contribution : 4.8915 %
||T1||/||T2|| : 4.4095
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.650996 |
| 1 1 | 2 5 | 110 | | 0.710436 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.057469 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.058103 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | 6077 | -0.079439 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.051480 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.099577 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.195047
Printed all double excitations greater than 0.044233
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= 0.530633
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435676 11.855347
2 0.530645 14.439588
Converged root to diff. -0.000012 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.109308507210812
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5740 %
Double Excitation Contribution : 4.4260 %
||T1||/||T2|| : 4.6469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.973946 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.052333 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072319 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.101265 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051573 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048622 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.042106 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.042106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195524
Printed all double excitations greater than 0.042076
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4396 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5484 %
Double Excitation Contribution : 4.4516 %
||T1||/||T2|| : 4.6329
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.708845 |
| 1 1 | 2 5 | 110 | | -0.662469 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 4 4 | 82 82 | 3403 | -0.062427 |
| 1 1 1 1 | 3 1 4 4 | 84 82 | 3568 | 0.069819 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.088697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.195498
Printed all double excitations greater than 0.042198
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.435676
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.435682 11.855505
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.204271822584005
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.8555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6001 %
Double Excitation Contribution : 4.3999 %
||T1||/||T2|| : 4.6613
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.974082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.051855 |
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | 0.072002 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.100963 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.051497 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.048508 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.041989 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.041989 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9876
Printed all single excitations greater than 0.195551
Printed all double excitations greater than 0.041952
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.511376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4107776601 11.1778287335
2 0.4757850108 12.9467687290
3 0.5108206354 13.9001365731
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -108.229175967060584
@@ 1 2 -108.164168616393511
@@ 1 3 -108.129132991717753
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1011 %
Double Excitation Contribution (+/-): 0.1681 % / 0.7308 %
||T1||/||T2|| : 10.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925427 |
| 1 1 | 2 5 | 110 | | -0.338658 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039768 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023645 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019565 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019248 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2126 %
Double Excitation Contribution (+/-): 0.1256 % / 0.6618 %
||T1||/||T2|| : 11.2250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.336681 |
| 1 1 | 2 5 | 110 | | 0.920126 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.047451 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3985 %
Double Excitation Contribution (+/-): 0.4867 % / 1.1149 %
||T1||/||T2|| : 7.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.967841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.038654 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.036893 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.043415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025310
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= 0.510821
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410777 11.177815
2 0.475784 12.946754
3 0.510819 13.900092
Converged root to diff. 0.000002 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -108.129134615521934
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1011 %
Double Excitation Contribution (+/-): 0.1681 % / 0.7308 %
||T1||/||T2|| : 10.4999
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925428 |
| 1 1 | 2 5 | 110 | | -0.338656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039768 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023645 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019565 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019248 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199099
Printed all double excitations greater than 0.018962
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2126 %
Double Excitation Contribution (+/-): 0.1256 % / 0.6618 %
||T1||/||T2|| : 11.2250
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.336679 |
| 1 1 | 2 5 | 110 | | 0.920127 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.047450 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023550 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199211
Printed all double excitations greater than 0.017747
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.9001 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3985 %
Double Excitation Contribution (+/-): 0.4867 % / 1.1149 %
||T1||/||T2|| : 7.8384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 4 | 82 | | 0.967841 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 4 4 | 84 82 | (-) 3568 | 0.038654 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (+) 6077 | -0.036893 |
| 1 1 1 1 | 2 1 5 4 | 110 82 | (-) 6077 | -0.043415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.198392
Printed all double excitations greater than 0.025310
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= 0.475784
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410772 11.177680
2 0.475771 12.946374
Converged root to diff. 0.000014 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -108.164183123446207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1025 %
Double Excitation Contribution (+/-): 0.1678 % / 0.7297 %
||T1||/||T2|| : 10.5082
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925441 |
| 1 1 | 2 5 | 110 | | -0.338644 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039725 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023626 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019557 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019229 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019229 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018947
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.9464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2138 %
Double Excitation Contribution (+/-): 0.1253 % / 0.6608 %
||T1||/||T2|| : 11.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.336740 |
| 1 1 | 2 5 | 110 | | 0.920110 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.047406 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.023544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.199212
Printed all double excitations greater than 0.017733
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.410772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.410766 11.177503
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -108.229187927470448
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1052 %
Double Excitation Contribution (+/-): 0.1672 % / 0.7276 %
||T1||/||T2|| : 10.5241
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.925474 |
| 1 1 | 2 5 | 110 | | -0.338595 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.039647 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.023585 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | (-) 6437 | 0.019541 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.019194 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.019194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9871
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018919
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.664009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125790177 11.2268461684
2 0.5426486658 14.7662213360
3 0.6634044631 18.0521537317
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.227374609420309
@@ 2 2 -108.097304961353885
@@ 2 3 -107.976549164061808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.964888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.951053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053109 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052172 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049493 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.099289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1726 %
Double Excitation Contribution : 3.8274 %
||T1||/||T2|| : 5.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | -0.201060 |
| 2 1 | 2 5 | 62 | | 0.945673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.053765 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.039362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039127
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= 0.663404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412579 11.226841
2 0.542648 14.766205
3 0.663405 18.052155
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -107.976549111454105
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.964888 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.951053 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.053109 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.052172 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049493 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.099289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1726 %
Double Excitation Contribution : 3.8274 %
||T1||/||T2|| : 5.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 4 | 47 | | -0.201060 |
| 2 1 | 2 5 | 62 | | 0.945673 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 |
| 2 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.053765 |
| 2 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.039362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039127
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= 0.542648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412566 11.226501
2 0.542675 14.766946
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.097278341705135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6626 %
Double Excitation Contribution : 5.3374 %
||T1||/||T2|| : 4.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.965091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094828 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138957 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052415 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047733 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2444 %
Double Excitation Contribution : 5.7556 %
||T1||/||T2|| : 4.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.951436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.081394 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078214 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052738 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.051984 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.049304 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.098166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047982
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412557 11.226242
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.227396802846982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6967 %
Double Excitation Contribution : 5.3033 %
||T1||/||T2|| : 4.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.965272 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094366 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138546 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052306 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047643 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194624
Printed all double excitations greater than 0.046058
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.608142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801531443 10.3444932670
2 0.5376176674 14.6293209065
3 0.6079294473 16.5426017641
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -108.259800482893482
@@ 2 2 -108.102335959718133
@@ 2 3 -108.032024179809099
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0943 %
Double Excitation Contribution (+/-): 0.1200 % / 0.7857 %
||T1||/||T2|| : 10.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.970976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.4968 % / 1.4691 %
||T1||/||T2|| : 7.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.968215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.050757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9975 %
Double Excitation Contribution (+/-): 0.1519 % / 0.8506 %
||T1||/||T2|| : 9.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.931218 |
| 2 1 | 3 5 | 63 | | -0.295027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020025
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= 0.607929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380153 10.344487
2 0.537617 14.629301
3 0.607929 16.542599
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -108.032024285232993
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0943 %
Double Excitation Contribution (+/-): 0.1200 % / 0.7857 %
||T1||/||T2|| : 10.4602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.970976 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.4968 % / 1.4691 %
||T1||/||T2|| : 7.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.968215 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.050757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9975 %
Double Excitation Contribution (+/-): 0.1519 % / 0.8506 %
||T1||/||T2|| : 9.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.931218 |
| 2 1 | 3 5 | 63 | | -0.295027 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 |
| 2 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020025
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= 0.537617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380129 10.343825
2 0.537623 14.629464
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -108.102330704569766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0975 %
Double Excitation Contribution (+/-): 0.1194 % / 0.7831 %
||T1||/||T2|| : 10.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026127 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049652 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0479 %
Double Excitation Contribution (+/-): 0.4931 % / 1.4590 %
||T1||/||T2|| : 7.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | 0.968306 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039643 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.040954 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033470 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.050425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027944
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380081 10.342525
Converged root to diff. 0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -108.259872809815789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1048 %
Double Excitation Contribution (+/-): 0.1183 % / 0.7769 %
||T1||/||T2|| : 10.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.971048 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025972 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049448 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018923
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.664009
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4125790177 11.2268461684
2 0.5426486658 14.7662213360
3 0.6634044631 18.0521537317
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.227374609420295
@@ 3 2 -108.097304961353885
@@ 3 3 -107.976549164061765
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.964888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.951053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049493 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053109 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052172 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.099289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1726 %
Double Excitation Contribution : 3.8274 %
||T1||/||T2|| : 5.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | -0.201060 |
| 3 1 | 2 5 | 62 | | 0.945673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.039362 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.053765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039127
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= 0.663404
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412579 11.226841
2 0.542648 14.766205
3 0.663405 18.052155
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -107.976549111454062
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2268 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6277 %
Double Excitation Contribution : 5.3723 %
||T1||/||T2|| : 4.1969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.964888 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.095300 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.139372 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052527 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047823 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.050024 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.194554
Printed all double excitations greater than 0.046357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1760 %
Double Excitation Contribution : 5.8240 %
||T1||/||T2|| : 4.0212
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.951053 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.082271 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078711 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049493 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.053109 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.052172 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.099289 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9671
Printed all single excitations greater than 0.194089
Printed all double excitations greater than 0.048266
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1726 %
Double Excitation Contribution : 3.8274 %
||T1||/||T2|| : 5.0128
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 4 | 47 | | -0.201060 |
| 3 1 | 2 5 | 62 | | 0.945673 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 3 3 | 31 72 | 7699 | -0.039518 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.048465 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.068604 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.048584 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | 10178 | 0.042950 |
| 3 1 1 1 | 5 14 4 4 | 50 95 | 10202 | -0.039362 |
| 3 1 1 1 | 5 14 5 4 | 65 95 | 10217 | -0.053765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.196135
Printed all double excitations greater than 0.039127
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= 0.542648
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412566 11.226501
2 0.542675 14.766946
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.097278341705135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6626 %
Double Excitation Contribution : 5.3374 %
||T1||/||T2|| : 4.2114
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.965091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094828 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138957 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052415 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047733 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194589
Printed all double excitations greater than 0.046205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2444 %
Double Excitation Contribution : 5.7556 %
||T1||/||T2|| : 4.0465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.951436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.081394 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.078214 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.049304 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052738 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.051984 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.098166 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9672
Printed all single excitations greater than 0.194159
Printed all double excitations greater than 0.047982
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412566
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412557 11.226242
Converged root to diff. 0.000010 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.227396802846968
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2262 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6967 %
Double Excitation Contribution : 5.3033 %
||T1||/||T2|| : 4.2256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.965272 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.094366 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.138546 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.052306 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | 10013 | 0.047643 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.049964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.194624
Printed all double excitations greater than 0.046058
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.608142
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3801531443 10.3444932670
2 0.5376176674 14.6293209065
3 0.6079294473 16.5426017641
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -108.259800482893482
@@ 3 2 -108.102335959718133
@@ 3 3 -108.032024179809071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0943 %
Double Excitation Contribution (+/-): 0.1200 % / 0.7857 %
||T1||/||T2|| : 10.4603
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.970976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.4968 % / 1.4691 %
||T1||/||T2|| : 7.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.968215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.050757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9975 %
Double Excitation Contribution (+/-): 0.1519 % / 0.8506 %
||T1||/||T2|| : 9.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.931218 |
| 3 1 | 3 5 | 63 | | -0.295027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020025
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= 0.607929
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380153 10.344487
2 0.537617 14.629301
3 0.607929 16.542599
Converged root to diff. 0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -108.032024285232978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0943 %
Double Excitation Contribution (+/-): 0.1200 % / 0.7857 %
||T1||/||T2|| : 10.4602
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.970976 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026190 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049735 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019143 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019033
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6293 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0341 %
Double Excitation Contribution (+/-): 0.4968 % / 1.4691 %
||T1||/||T2|| : 7.0617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.968215 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039889 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.041102 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033747 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.050757 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5426 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9975 %
Double Excitation Contribution (+/-): 0.1519 % / 0.8506 %
||T1||/||T2|| : 9.9372
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.931218 |
| 3 1 | 3 5 | 63 | | -0.295027 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | -0.036561 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036641 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.022979 |
| 3 1 1 1 | 11 14 2 4 | 26 95 | (-) 10178 | -0.022137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.198995
Printed all double excitations greater than 0.020025
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= 0.537617
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380129 10.343825
2 0.537623 14.629464
Converged root to diff. -0.000006 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -108.102330704569766
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0975 %
Double Excitation Contribution (+/-): 0.1194 % / 0.7831 %
||T1||/||T2|| : 10.4785
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.971002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.026127 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049652 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199095
Printed all double excitations greater than 0.019000
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0479 %
Double Excitation Contribution (+/-): 0.4931 % / 1.4590 %
||T1||/||T2|| : 7.0870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | 0.968306 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | 0.039643 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.040954 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.033470 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.050425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.198038
Printed all double excitations greater than 0.027944
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.380129
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.380081 10.342525
Converged root to diff. 0.000048 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -108.259872809815789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.3425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1048 %
Double Excitation Contribution (+/-): 0.1183 % / 0.7769 %
||T1||/||T2|| : 10.5216
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.971048 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.025972 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.049448 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | (-) 10014 | -0.019123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.199103
Printed all double excitations greater than 0.018923
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 1.037770
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8635154404 23.4974504201
2 0.9772597757 26.5925912290
3 1.0115425427 27.5254727743
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.776438186743519
@@ 4 2 -107.662693851466642
@@ 4 3 -107.628411084443101
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3997 %
Double Excitation Contribution : 11.6003 %
||T1||/||T2|| : 2.7605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.932890 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.220667 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.072621 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.098573 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.072621 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.098573 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.068975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.188042
Printed all double excitations greater than 0.068118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5926 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.0665 %
Double Excitation Contribution : 45.9335 %
||T1||/||T2|| : 1.0849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.711750 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.292843 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.292843 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.414751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9220
Printed all single excitations greater than 0.147060
Printed all double excitations greater than 0.135548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.2783 %
Double Excitation Contribution : 42.7217 %
||T1||/||T2|| : 1.1579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.332022 |
| 3 2 | 1 1 | 31 | | 0.332025 |
| 4 1 | 1 4 | 19 | | -0.531631 |
| 4 1 | 1 5 | 25 | | -0.243401 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.557216 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.149664 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.149664 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.151365
Printed all double excitations greater than 0.130724
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= 1.011543
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863568 23.498883
2 0.977682 26.604071
3 1.011841 27.533605
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= 1.011841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863568 23.498868
2 0.977677 26.603947
3 1.011838 27.533517
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.628115463738794
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.4989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.4640 %
Double Excitation Contribution : 11.5360 %
||T1||/||T2|| : 2.7692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.933220 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.219571 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.072457 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.098335 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.072457 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.098335 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.069025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.188111
Printed all double excitations greater than 0.067929
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6039 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 54.8369 %
Double Excitation Contribution : 45.1631 %
||T1||/||T2|| : 1.1019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.717402 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.289586 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.289586 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.410681 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.148104
Printed all double excitations greater than 0.134407
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 27.5335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 57.1526 %
Double Excitation Contribution : 42.8474 %
||T1||/||T2|| : 1.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.335640 |
| 3 2 | 1 1 | 31 | | 0.335642 |
| 4 1 | 1 4 | 19 | | -0.526216 |
| 4 1 | 1 5 | 25 | | -0.242501 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.557589 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.150286 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.150286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.151199
Printed all double excitations greater than 0.130916
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= 0.977677
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863635 23.500691
2 0.978199 26.618158
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= 0.978199
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863634 23.500666
2 0.978192 26.617952
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.661761852331182
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5447 %
Double Excitation Contribution : 11.4553 %
||T1||/||T2|| : 2.7802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.933636 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.218196 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.072241 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.098035 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.072241 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.098035 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.069089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.188196
Printed all double excitations greater than 0.067691
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 55.8100 %
Double Excitation Contribution : 44.1900 %
||T1||/||T2|| : 1.1238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.724499 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.285463 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.285463 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.405405 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9232
Printed all single excitations greater than 0.149412
Printed all double excitations greater than 0.132951
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.863634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863842 23.506327
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.863842
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.863841 23.506318
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.776112300621691
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.5063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7945 %
Double Excitation Contribution : 11.2055 %
||T1||/||T2|| : 2.8150
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.934929 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.213913 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.071552 |
| 3 2 1 1 | 3 1 5 5 | 63 61 | 6543 | 0.097075 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.071552 |
| 3 2 1 1 | 1 3 5 5 | 61 63 | 6757 | 0.097075 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.069287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.188462
Printed all double excitations greater than 0.066949
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 1.038401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.8470634717 23.0497695786
2 0.9769617996 26.5844828871
3 1.0335267216 28.1236927128
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -107.792890155450650
@@ 4 2 -107.662991827557789
@@ 4 3 -107.606426905546016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0531 %
Double Excitation Contribution (+/-): 0.1240 % / 0.8228 %
||T1||/||T2|| : 10.2281
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.988598 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030777 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041535 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6891 %
Double Excitation Contribution (+/-): 0.4174 % / 12.8935 %
||T1||/||T2|| : 2.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.922569 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.211471 |
| 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | -0.073004 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.211469 |
| 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | 0.073004 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.186214
Printed all double excitations greater than 0.072968
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9024 %
Double Excitation Contribution (+/-): 0.6554 % / 5.4422 %
||T1||/||T2|| : 3.9243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.647395 |
| 3 2 | 1 1 | 31 | | 0.647383 |
| 4 1 | 1 4 | 19 | | -0.252465 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.117965 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.117970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193806
Printed all double excitations greater than 0.049387
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= 1.033527
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847061 23.049695
2 0.977052 26.586929
3 1.033562 28.124653
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -107.606391623154892
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0497 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0532 %
Double Excitation Contribution (+/-): 0.1240 % / 0.8228 %
||T1||/||T2|| : 10.2282
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.988598 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030777 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041535 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199051
Printed all double excitations greater than 0.019461
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.5869 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7768 %
Double Excitation Contribution (+/-): 0.4164 % / 12.8067 %
||T1||/||T2|| : 2.5617
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.923033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.210610 |
| 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | -0.072782 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.210609 |
| 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | 0.072782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.186308
Printed all double excitations greater than 0.072727
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 28.1247 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0115 %
Double Excitation Contribution (+/-): 0.6512 % / 5.3373 %
||T1||/||T2|| : 3.9622
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.648801 |
| 3 2 | 1 1 | 31 | | 0.648773 |
| 4 1 | 1 4 | 19 | | -0.247230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.115959 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.115977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9643
Printed all single excitations greater than 0.193919
Printed all double excitations greater than 0.048943
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= 0.977052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847066 23.049844
2 0.978026 26.613443
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= 0.978026
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847067 23.049859
2 0.978023 26.613366
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -107.661930392192374
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0563 %
Double Excitation Contribution (+/-): 0.1235 % / 0.8202 %
||T1||/||T2|| : 10.2453
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.988613 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030717 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041480 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199054
Printed all double excitations greater than 0.019429
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7176 %
Double Excitation Contribution (+/-): 0.4061 % / 11.8763 %
||T1||/||T2|| : 2.6724
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 4 | 19 | | 0.927995 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.201204 |
| 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | -0.070299 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.201203 |
| 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | 0.070299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9757
Printed all single excitations greater than 0.187315
Printed all double excitations greater than 0.070092
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.847067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.847074 23.050069
Converged root to diff. -0.000008 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -107.792879146906230
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 23.0501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0632 %
Double Excitation Contribution (+/-): 0.1222 % / 0.8146 %
||T1||/||T2|| : 10.2831
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.988640 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | -0.030583 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.041370 |
| 2 1 3 1 | 8 14 1 3 | 53 68 | (-) 15737 | -0.020144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199061
Printed all double excitations greater than 0.019358
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -108.2716434428
Total MP2 energy: -108.6200356159
Total CC2 energy: -108.6213685102
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4369838 | 11.89094 | 95906.866 | 97.29 |
| ^1A1 | 2 | 0.5301423 | 14.42591 | 116352.791 | 96.63 |
| ^1A1 | 3 | 0.5588434 | 15.20690 | 122651.948 | 97.21 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4102394 | 11.16318 | 90037.148 | 99.40 |
| ^3A1 | 2 | 0.4751596 | 12.92975 | 104285.478 | 99.50 |
| ^3A1 | 3 | 0.5072670 | 13.80344 | 111332.240 | 98.79 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4160448 | 11.32115 | 91311.277 | 96.82 |
| ^1B1 | 2 | 0.5383047 | 14.64802 | 118144.224 | 95.82 |
| ^1B1 | 3 | 0.6654148 | 18.10686 | 146041.661 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3807167 | 10.35983 | 83557.662 | 99.46 |
| ^3B1 | 2 | 0.5338125 | 14.52578 | 117158.292 | 98.55 |
| ^3B1 | 3 | 0.6098076 | 16.59371 | 133837.286 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4160448 | 11.32115 | 91311.277 | 96.82 |
| ^1B2 | 2 | 0.5383047 | 14.64802 | 118144.224 | 95.82 |
| ^1B2 | 3 | 0.6654148 | 18.10686 | 146041.661 | 97.65 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3807167 | 10.35983 | 83557.662 | 99.46 |
| ^3B2 | 2 | 0.5338125 | 14.52578 | 117158.292 | 98.55 |
| ^3B2 | 3 | 0.6098076 | 16.59371 | 133837.286 | 99.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8784048 | 23.90261 | 192787.574 | 97.09 |
| ^1A2 | 2 | 1.0020222 | 27.26641 | 219918.450 | 96.22 |
| ^1A2 | 3 | 1.0443364 | 28.41784 | 229205.352 | 95.70 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8511456 | 23.16085 | 186804.867 | 99.54 |
| ^3A2 | 2 | 0.9994993 | 27.19776 | 219364.743 | 98.73 |
| ^3A2 | 3 | 1.0381478 | 28.24944 | 227847.108 | 98.56 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.1843846712
2 ^1A1 -108.0912261817
3 ^1A1 -108.0625251124
1 ^3A1 -108.2111290756
2 ^3A1 -108.1462089043
3 ^3A1 -108.1141014954
1 ^1B1 -108.2053237140
2 ^1B1 -108.0830638132
3 ^1B1 -107.9559537376
1 ^3B1 -108.2406517841
2 ^3B1 -108.0875560475
3 ^3B1 -108.0115609593
1 ^1B2 -108.2053237140
2 ^1B2 -108.0830638132
3 ^1B2 -107.9559537376
1 ^3B2 -108.2406517841
2 ^3B2 -108.0875560475
3 ^3B2 -108.0115609593
1 ^1A2 -107.7429636825
2 ^1A2 -107.6193463165
3 ^1A2 -107.5770320765
1 ^3A2 -107.7702229006
2 ^3A2 -107.6218691900
3 ^3A2 -107.5832206886
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.6213685102
Total CCSD energy: -108.6325029631
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4362800 | 11.87178 | 95752.402 | 96.39 |
| ^1A1 | 2 | 0.5324396 | 14.48842 | 116856.985 | 96.42 |
| ^1A1 | 3 | 0.5588118 | 15.20604 | 122645.019 | 96.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4103651 | 11.16660 | 90064.724 | 99.25 |
| ^3A1 | 2 | 0.4747871 | 12.91961 | 104203.728 | 99.34 |
| ^3A1 | 3 | 0.5113756 | 13.91524 | 112233.964 | 98.80 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4129687 | 11.23745 | 90636.152 | 95.49 |
| ^1B1 | 2 | 0.5445964 | 14.81922 | 119525.092 | 95.72 |
| ^1B1 | 3 | 0.6640088 | 18.06860 | 145733.081 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3793247 | 10.32195 | 83252.139 | 99.24 |
| ^3B1 | 2 | 0.5392495 | 14.67373 | 118351.595 | 98.56 |
| ^3B1 | 3 | 0.6081415 | 16.54837 | 133471.639 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4129687 | 11.23745 | 90636.152 | 95.49 |
| ^1B2 | 2 | 0.5445964 | 14.81922 | 119525.092 | 95.72 |
| ^1B2 | 3 | 0.6640088 | 18.06860 | 145733.081 | 96.84 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3793247 | 10.32195 | 83252.139 | 99.24 |
| ^3B2 | 2 | 0.5392495 | 14.67373 | 118351.595 | 98.56 |
| ^3B2 | 3 | 0.6081415 | 16.54837 | 133471.639 | 99.16 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8681513 | 23.62360 | 190537.185 | 93.13 |
| ^1A2 | 2 | 0.9959743 | 27.10184 | 218591.099 | 91.49 |
| ^1A2 | 3 | 1.0377703 | 28.23917 | 227764.255 | 83.85 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8470291 | 23.04883 | 185901.399 | 99.22 |
| ^3A2 | 2 | 0.9939179 | 27.04588 | 218139.763 | 97.86 |
| ^3A2 | 3 | 1.0384011 | 28.25633 | 227902.696 | 98.13 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.1962229134
2 ^1A1 -108.1000633591
3 ^1A1 -108.0736911337
1 ^3A1 -108.2221378814
2 ^3A1 -108.1577158386
3 ^3A1 -108.1211273899
1 ^1B1 -108.2195342640
2 ^1B1 -108.0879065660
3 ^1B1 -107.9684941832
1 ^3B1 -108.2531783058
2 ^3B1 -108.0932534139
3 ^3B1 -108.0243614234
1 ^1B2 -108.2195342640
2 ^1B2 -108.0879065660
3 ^1B2 -107.9684941832
1 ^3B2 -108.2531783058
2 ^3B2 -108.0932534139
3 ^3B2 -108.0243614234
1 ^1A2 -107.7643516622
2 ^1A2 -107.6365286216
3 ^1A2 -107.5947326477
1 ^3A2 -107.7854738573
2 ^3A2 -107.6385850615
3 ^3A2 -107.5941018638
Total SCF energy: -108.2716434428
Total RSTAR energy: -108.6325029631
Total CC3 energy: -108.6399536271
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.4356818 | 11.85550 | 95621.103 | 95.60 |
| ^1A1 | 2 | 0.5306451 | 14.43959 | 116463.141 | 95.55 |
| ^1A1 | 3 | 0.5566956 | 15.14846 | 122180.564 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.4107657 | 11.17750 | 90152.650 | 99.11 |
| ^3A1 | 2 | 0.4757705 | 12.94637 | 104419.555 | 99.21 |
| ^3A1 | 3 | 0.5108190 | 13.90009 | 112111.813 | 98.40 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.4125568 | 11.22624 | 90545.756 | 94.70 |
| ^1B1 | 2 | 0.5426753 | 14.76695 | 119103.457 | 94.24 |
| ^1B1 | 3 | 0.6634045 | 18.05216 | 145600.460 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.3800808 | 10.34253 | 83418.097 | 99.10 |
| ^3B1 | 2 | 0.5376229 | 14.62946 | 117994.592 | 98.05 |
| ^3B1 | 3 | 0.6079293 | 16.54260 | 133425.067 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.4125568 | 11.22624 | 90545.756 | 94.70 |
| ^1B2 | 2 | 0.5426753 | 14.76695 | 119103.457 | 94.24 |
| ^1B2 | 3 | 0.6634045 | 18.05216 | 145600.460 | 96.17 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.3800808 | 10.34253 | 83418.097 | 99.10 |
| ^3B2 | 2 | 0.5376229 | 14.62946 | 117994.592 | 98.05 |
| ^3B2 | 3 | 0.6079293 | 16.54260 | 133425.067 | 99.00 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.8638413 | 23.50632 | 189591.255 | 88.79 |
| ^1A2 | 2 | 0.9781918 | 26.61795 | 214688.277 | 55.81 |
| ^1A2 | 3 | 1.0118382 | 27.53352 | 222072.806 | 57.15 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.8470745 | 23.05007 | 185911.358 | 99.06 |
| ^3A2 | 2 | 0.9780232 | 26.61337 | 214651.287 | 87.72 |
| ^3A2 | 3 | 1.0335620 | 28.12465 | 226840.638 | 94.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -108.2042718226
2 ^1A1 -108.1093085072
3 ^1A1 -108.0832580107
1 ^3A1 -108.2291879275
2 ^3A1 -108.1641831234
3 ^3A1 -108.1291346155
1 ^1B1 -108.2273968028
2 ^1B1 -108.0972783417
3 ^1B1 -107.9765491115
1 ^3B1 -108.2598728098
2 ^3B1 -108.1023307046
3 ^3B1 -108.0320242852
1 ^1B2 -108.2273968028
2 ^1B2 -108.0972783417
3 ^1B2 -107.9765491115
1 ^3B2 -108.2598728098
2 ^3B2 -108.1023307046
3 ^3B2 -108.0320242852
1 ^1A2 -107.7761123006
2 ^1A2 -107.6617618523
3 ^1A2 -107.6281154637
1 ^3A2 -107.7928791469
2 ^3A2 -107.6619303922
3 ^3A2 -107.6063916232
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 22461.369 2252.529
Date and time (Linux) : Wed Oct 9 15:18:40 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 14 minutes 23 seconds
Total wall time used in DALTON: 37 minutes 33 seconds
Date and time (Linux) : Wed Oct 9 15:18:40 2019
Host name : nazare087.cluster
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