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BSE-PES/Data/diatomics/BF/TZ/bf_bf-11.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +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 15:39:55 2019
Host name : nazare066.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/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=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.100
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/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
----------------------------
9 : 0.00000000 0.00000000 0.40357083 Isotope 1
5 : 0.00000000 0.00000000 -0.69642917 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
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
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
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 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
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.6964291741
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.4035708259
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.582095 0.000000
Max interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.5821 Angstrom ( 1.1000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.582095
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 2.361739 0.000000 1.000000 0.000000
IC 2.361739 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 213986.01 MHz ( 7.137805 cm-1)
@ Nuclear repulsion energy : 40.909090909091 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 32 16 16 6
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B s 4
5 B pz 7
6 B pz 10
7 B pz 13
8 B dxx 14
9 B dyy 17
10 B dzz 19
11 B dxx 20
12 B dyy 23
13 B dzz 25
14 B fxxz 28
15 B fyyz 33
16 B fzzz 35
17 F s 36
18 F s 37
19 F s 38
20 F s 39
21 F pz 42
22 F pz 45
23 F pz 48
24 F dxx 49
25 F dyy 52
26 F dzz 54
27 F dxx 55
28 F dyy 58
29 F dzz 60
30 F fxxz 63
31 F fyyz 68
32 F fzzz 70
Symmetry B1 ( 2)
33 B px 5
34 B px 8
35 B px 11
36 B dxz 16
37 B dxz 22
38 B fxxx 26
39 B fxyy 29
40 B fxzz 31
41 F px 40
42 F px 43
43 F px 46
44 F dxz 51
45 F dxz 57
46 F fxxx 61
47 F fxyy 64
48 F fxzz 66
Symmetry B2 ( 3)
49 B py 6
50 B py 9
51 B py 12
52 B dyz 18
53 B dyz 24
54 B fxxy 27
55 B fyyy 32
56 B fyzz 34
57 F py 41
58 F py 44
59 F py 47
60 F dyz 53
61 F dyz 59
62 F fxxy 62
63 F fyyy 67
64 F fyzz 69
Symmetry A2 ( 4)
65 B dxy 15
66 B dxy 21
67 B fxyz 30
68 F dxy 50
69 F dxy 56
70 F 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 0.14999156 0.38124050 1.27168142
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 0.61 seconds
Total CPU time used in HERMIT: 0.64 seconds
Total wall time used in HERMIT: 0.16 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.402679 -7.950611 -1.741053 -0.709081 -0.281738
-0.099937
Huckel EWMO eigenvalues for symmetry : 2
-0.868249 -0.171651
Huckel EWMO eigenvalues for symmetry : 3
-0.868249 -0.171651
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:39:55 2019
Host name : nazare066.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -119.528494044 7.42D+00 -1.20D+02 5 1 1 0
Virial theorem: -V/T = 1.922558
@ MULPOP B -0.32; F 0.32;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -120.788230150 2.25D+00 -1.26D+00 5 1 1 0
Virial theorem: -V/T = 1.880312
@ MULPOP B -1.08; F 1.08;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -120.908067701 4.79D-01 -1.20D-01 5 1 1 0
Virial theorem: -V/T = 1.910770
@ MULPOP B -1.23; F 1.23;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -120.917975104 9.18D-02 -9.91D-03 5 1 1 0
Virial theorem: -V/T = 1.906803
@ MULPOP B -1.20; F 1.20;
-----------------------------------------------------------------------------
@ 5 -120.918758587 1.92D-02 -7.83D-04 5 1 1 0
Virial theorem: -V/T = 1.906962
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 6 -120.918820359 5.14D-03 -6.18D-05 5 1 1 0
Virial theorem: -V/T = 1.906954
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 7 -120.918824338 1.04D-03 -3.98D-06 5 1 1 0
Virial theorem: -V/T = 1.906978
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 8 -120.918824593 1.38D-04 -2.55D-07 5 1 1 0
Virial theorem: -V/T = 1.906973
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 9 -120.918824596 1.53D-05 -2.54D-09 5 1 1 0
Virial theorem: -V/T = 1.906973
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 10 -120.918824596 1.78D-06 -2.15D-11 5 1 1 0
Virial theorem: -V/T = 1.906973
@ MULPOP B -1.22; F 1.22;
-----------------------------------------------------------------------------
@ 11 -120.918824596 2.99D-07 -3.41D-13 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -120.918824595903 2.99D-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 -26.56819818 -8.00281958 -1.83415464 -0.86334475 -0.34163083
0.13611826 0.24741883 0.54899826 0.56476060 0.71793859
0.94607261 1.00001441 1.72947337 1.73478425 2.02580237
2.04655088 2.39877594 2.96189737 3.17685306 3.29817228
3.95847290 4.76868126 7.01589498 7.34107136 7.67309420
2 B1 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187
1.34321691 1.93498756 2.14945597 2.31065438 3.05351605
3.71918860 6.27768189 7.26831052 8.53147242 8.96703306
10.95831727
3 B2 -1.22931281 0.14764525 0.47670806 0.64744031 0.92035187
1.34321691 1.93498756 2.14945597 2.31065438 3.05351605
3.71918860 6.27768189 7.26831052 8.53147242 8.96703306
10.95831727
4 A2 0.54899826 1.73478425 2.02580237 3.29817228 7.34107136
9.33827611
E(LUMO) : 0.13611826 au (symmetry 1)
- E(HOMO) : -0.34163083 au (symmetry 1)
------------------------------------------
gap : 0.47774909 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.394 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -120.918824595903
@ Nuclear repulsion: 40.909090909091
@ Electronic energy: -161.827915504994
@ Final gradient norm: 0.000000299394
Date and time (Linux) : Wed Oct 9 15:39:55 2019
Host name : nazare066.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s -0.0063 -1.0149 0.0410 0.0136 -0.0033 0.0225 0.1096
2 B :s -0.0200 -0.1775 -0.9787 1.1544 0.6477 -0.0023 0.1195
3 B :s -0.0006 0.0150 0.1539 -0.2535 0.0054 -0.7582 -0.3446
4 B :s 0.0094 0.0789 0.3739 -0.5010 0.3244 2.9449 3.1909
5 B :pz 0.0076 -0.1522 -0.7393 1.2036 -0.6423 0.3945 0.3189
6 B :pz -0.0103 0.0907 0.3202 -0.4951 0.2275 -0.7519 0.6320
7 B :pz -0.0023 0.0525 0.2634 -0.4319 0.0839 0.8282 -1.2136
8 B :dxx -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140
9 B :dyy -0.0004 -0.0037 -0.0011 0.0194 -0.0052 -0.0640 -0.1140
10 B :dzz 0.0019 -0.0230 -0.0556 0.0939 -0.0373 -0.0617 -0.1007
11 B :dxx -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116
12 B :dyy -0.0003 0.0017 0.0273 -0.0252 -0.0033 -0.4930 -0.6116
13 B :dzz -0.0005 -0.0002 0.0092 0.0067 -0.0323 -0.4326 -0.7257
14 B :fxxz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433
15 B :fyyz 0.0000 -0.0086 -0.0230 0.0405 -0.0102 0.0675 -0.0433
16 B :fzzz 0.0008 -0.0100 -0.0285 0.0457 -0.0159 0.0769 -0.0639
17 F :s -0.9951 0.0509 0.0344 -0.0467 0.0107 0.0146 -0.0190
18 F :s 0.0076 -0.0069 -0.9346 -0.0787 -0.1624 -0.0630 0.0575
19 F :s -0.0117 -0.0013 0.0125 -0.0159 0.0060 0.0196 -0.0575
20 F :s 0.0219 0.1170 0.6491 -0.9331 -0.0289 -0.4448 -0.1448
21 F :pz 0.0167 0.1397 0.1293 -1.1974 -0.0050 -0.1492 -0.0209
22 F :pz -0.0141 -0.0524 -0.0023 0.0647 -0.0067 -0.1054 0.1586
23 F :pz -0.0094 -0.0799 -0.1711 0.3022 -0.1047 -0.0351 0.5458
26 F :dzz -0.0024 -0.0154 -0.0083 0.0163 -0.0099 -0.0021 0.0035
27 F :dxx -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366
28 F :dyy -0.0036 0.0106 0.0070 -0.0260 0.0175 0.0030 -0.0366
29 F :dzz -0.0025 -0.0020 -0.0200 0.0124 -0.0098 0.0282 -0.0734
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.0564 0.0287 0.4682 0.0825 0.0335 -0.0000
2 B :s 0.0000 -0.6065 0.4848 2.2415 0.8724 -0.5646 -0.0000
3 B :s -0.0000 1.3048 -1.6971 -0.9341 1.1986 -4.4457 0.0000
4 B :s -0.0000 -1.0292 3.8992 0.8463 0.4728 2.4170 0.0000
5 B :pz -0.0000 -0.3354 0.2537 -2.1206 0.1004 1.0061 0.0000
6 B :pz 0.0000 1.5104 -4.1214 7.4724 -2.2820 -7.3724 -0.0000
7 B :pz 0.0000 -0.4742 0.2786 0.2660 -0.8659 0.2180 -0.0000
8 B :dxx -0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 -0.3271
9 B :dyy 0.0234 -0.0010 -0.2542 -0.1942 0.0483 -0.0589 0.3271
10 B :dzz -0.0000 -0.0326 -0.3782 -0.0173 -0.2894 -0.6086 -0.0000
11 B :dxx 0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 0.2064
12 B :dyy -0.5068 0.6844 -0.9999 -0.8304 -0.2055 -0.9392 -0.2064
13 B :dzz -0.0000 -0.4001 -2.2630 0.7606 -1.6454 -1.1490 -0.0000
14 B :fxxz 0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 -0.4014
15 B :fyyz -0.0238 -0.1230 0.1931 -0.4151 0.0351 0.5851 0.4014
16 B :fzzz -0.0000 -0.2270 0.1109 -0.3309 -0.1282 0.6854 -0.0000
17 F :s 0.0000 -0.0838 0.0720 -0.1530 0.0665 0.2311 -0.0000
18 F :s 0.0000 -0.4472 0.4349 -0.7384 0.0202 0.3807 -0.0000
19 F :s -0.0000 0.0836 0.0366 -0.2435 -0.4453 -0.5529 0.0000
20 F :s -0.0000 0.0941 3.5254 -1.4364 3.6672 8.3915 0.0000
21 F :pz -0.0000 0.0761 0.3185 0.0556 -0.4084 0.4214 0.0000
22 F :pz -0.0000 0.5856 -0.0359 0.3713 0.1057 -1.5498 0.0000
23 F :pz 0.0000 0.6660 0.9767 -3.2461 4.1123 -0.4284 -0.0000
24 F :dxx 0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 -0.0269
25 F :dyy -0.0080 0.0135 0.0044 -0.0042 -0.0524 -0.0622 0.0269
26 F :dzz -0.0000 0.0140 -0.0212 -0.0067 -0.0289 -0.0893 0.0000
27 F :dxx 0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 -0.0097
28 F :dyy -0.0120 0.0967 0.0135 -0.1333 -0.3032 -0.5271 0.0097
29 F :dzz 0.0000 -0.0218 -0.0748 -0.0675 -0.5533 -0.4052 -0.0000
30 F :fxxz -0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 -0.0140
31 F :fyyz 0.0056 -0.0162 -0.0118 -0.0047 0.0093 0.0256 0.0140
32 F :fzzz -0.0000 -0.0173 0.0158 -0.0373 0.0181 0.0504 0.0000
Orbital 15
8 B :dxx -0.3829
9 B :dyy 0.3829
11 B :dxx 0.2442
12 B :dyy -0.2442
14 B :fxxz 0.3745
15 B :fyyz -0.3745
27 F :dxx -0.1654
28 F :dyy 0.1654
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 0.0000
2 B :px -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000
3 B :px -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 -0.0000
4 B :dxz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 0.0000
5 B :dxz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000
6 B :fxxx 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045
7 B :fxyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135
8 B :fxzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 0.0000
9 F :px 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000
10 F :px -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 -0.0000
11 F :px -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000
12 F :dxz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000
13 F :dxz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000
14 F :fxxx 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016
15 F :fxyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048
16 F :fxzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000
Orbital 8 9 10 11
1 B :px -0.4630 0.6697 0.3520 4.9012
2 B :px -2.5534 3.7275 -0.4036 1.0333
3 B :px 0.1770 -0.9317 0.0055 -1.6676
4 B :dxz 0.2124 0.2966 1.4733 1.4128
5 B :dxz -1.5502 -0.2607 0.4201 1.0797
6 B :fxxx 0.2158 -0.7493 0.0543 -0.2002
7 B :fxyy 0.2158 -0.7493 0.0543 -0.2002
8 B :fxzz -0.7454 -0.6748 1.0968 0.2414
9 F :px -0.3993 0.3515 -0.1316 -2.4242
10 F :px 0.6875 -1.3093 -1.6752 2.2215
11 F :px 3.1604 0.7059 -0.9676 -3.2124
12 F :dxz -0.0231 -0.0606 -0.0013 0.0099
13 F :dxz -0.0373 0.0020 -0.8996 1.2871
14 F :fxxx -0.0192 0.0613 0.0278 -0.2398
15 F :fxyy -0.0192 0.0613 0.0278 -0.2398
16 F :fxzz -0.0314 0.0718 0.0311 -0.2926
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py 0.8486 -0.1140 0.4099 0.5328 1.7420 -1.5087 -0.0000
2 B :py -0.4496 0.8065 1.3985 -5.3217 0.9837 7.3523 -0.0000
3 B :py -0.2840 -1.2355 -0.7621 0.6710 -0.0305 0.0421 0.0000
4 B :dyz 0.1002 0.0954 0.1240 -0.2817 0.0691 0.9619 -0.0000
5 B :dyz 0.0093 -0.0249 -0.7466 -1.7764 2.0652 1.2397 -0.0000
6 B :fxxy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 0.6135
7 B :fyyy 0.0086 -0.0701 -0.0994 0.2714 0.1746 -0.4328 -0.2045
8 B :fyzz 0.0339 -0.0472 -0.1372 0.0749 0.2521 -0.1770 -0.0000
9 F :py 1.0346 0.2531 -0.2156 0.3095 -0.1377 0.6023 -0.0000
10 F :py -0.2605 -0.1917 -0.1556 0.6173 0.7397 -0.3624 0.0000
11 F :py -0.2143 -0.0051 0.0265 2.4758 -4.7329 -4.5066 0.0000
12 F :dyz -0.0401 -0.0084 -0.0130 -0.0066 -0.0355 -0.0148 -0.0000
13 F :dyz -0.0130 0.0443 0.0737 -0.2085 -0.0816 0.5897 -0.0000
14 F :fxxy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 -0.0048
15 F :fyyy 0.0114 0.0086 0.0024 -0.0218 -0.0549 -0.0132 0.0016
16 F :fyzz 0.0275 0.0095 -0.0067 -0.0070 -0.0491 -0.0431 0.0000
Orbital 8 9 10 11
1 B :py -0.4630 0.6697 0.3520 4.9012
2 B :py -2.5534 3.7275 -0.4036 1.0333
3 B :py 0.1770 -0.9317 0.0055 -1.6676
4 B :dyz 0.2124 0.2966 1.4733 1.4128
5 B :dyz -1.5502 -0.2607 0.4201 1.0797
6 B :fxxy 0.2158 -0.7493 0.0543 -0.2002
7 B :fyyy 0.2158 -0.7493 0.0543 -0.2002
8 B :fyzz -0.7454 -0.6748 1.0968 0.2414
9 F :py -0.3993 0.3515 -0.1316 -2.4242
10 F :py 0.6875 -1.3093 -1.6752 2.2215
11 F :py 3.1604 0.7059 -0.9676 -3.2124
12 F :dyz -0.0231 -0.0606 -0.0013 0.0099
13 F :dyz -0.0373 0.0020 -0.8996 1.2871
14 F :fxxy -0.0192 0.0613 0.0278 -0.2398
15 F :fyyy -0.0192 0.0613 0.0278 -0.2398
16 F :fyzz -0.0314 0.0718 0.0311 -0.2926
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0469 0.6541 0.7659 -1.3748 -0.5674 0.6879
2 B :dxy -1.0135 -0.4129 -0.4883 0.0646 0.1768 0.0324
3 B :fxyz -0.0475 0.8028 -0.7490 -1.0673 -0.1623 0.4942
4 F :dxy -0.0160 0.0537 -0.0024 -0.0140 0.3835 1.1708
5 F :dxy -0.0239 0.0195 0.3309 1.9172 0.1780 -1.3496
6 F :fxyz 0.0113 0.0280 -0.0184 -0.0274 -1.0075 0.4716
Total CPU time used in SIRIUS : 0.44 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:39:55 2019
Host name : nazare066.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 : -121.2673602548092191
Iter. 1: Coupled cluster CC2 energy : -121.2673429403602796
Iter. 2: Coupled cluster CC2 energy : -121.2688025718651801
Iter. 3: Coupled cluster CC2 energy : -121.2689429823471556
Iter. 4: Coupled cluster CC2 energy : -121.2688939259467844
Iter. 5: Coupled cluster CC2 energy : -121.2688889716851151
Iter. 6: Coupled cluster CC2 energy : -121.2688915987553031
Iter. 7: Coupled cluster CC2 energy : -121.2688916262366661
Iter. 8: Coupled cluster CC2 energy : -121.2688915321107856
Iter. 9: Coupled cluster CC2 energy : -121.2688915488563026
Iter. 10: Coupled cluster CC2 energy : -121.2688915533923080
CC2 energy converged to within 0.10D-07 is -121.268891553392
Final 2-norm of the CC vector function: 3.11341083D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9188245959
Total MP2 energy: -121.2673602548
Total CC2 energy: -121.2688915534
+--------------------------------------------+
! 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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2745012240 7.4695582728
2 0.3833279006 10.4308827819
3 0.5883669359 16.0102787500
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -120.994390329377168
@@ 1 2 -120.885563652781556
@@ 1 3 -120.680524617463760
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4696 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7578 %
Double Excitation Contribution : 2.2422 %
||T1||/||T2|| : 6.6030
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 | | 0.982567 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.066772 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.064883 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.047806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197745
Printed all double excitations greater than 0.029948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4309 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1150 %
Double Excitation Contribution : 1.8850 %
||T1||/||T2|| : 7.2145
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.984243 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.034015 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.089049 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.198106
Printed all double excitations greater than 0.027459
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8912 %
Double Excitation Contribution : 3.1088 %
||T1||/||T2|| : 5.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.983669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.054278 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | -0.040933 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.067018 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.051159 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.049724 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.051159 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.049724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9934
Printed all single excitations greater than 0.196867
Printed all double excitations greater than 0.035264
--------------------------
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.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2545654620 6.9270785932
2 0.3268919226 8.8951817005
3 0.5618645983 15.2891134582
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.014326091386820
@@ 1 2 -120.941999630810926
@@ 1 3 -120.707026955094918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5190 %
Double Excitation Contribution (+/-): 0.0865 % / 0.3946 %
||T1||/||T2|| : 14.3834
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 | | 0.972164 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.031690 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.026678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.199518
Printed all double excitations greater than 0.013871
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6913 %
Double Excitation Contribution (+/-): 0.0478 % / 0.2609 %
||T1||/||T2|| : 17.9696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.975501 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.025756 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.012564 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.012910 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.013419 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.012691 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9762
Printed all single excitations greater than 0.199691
Printed all double excitations greater than 0.011113
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6653 %
Double Excitation Contribution (+/-): 0.0563 % / 0.2784 %
||T1||/||T2|| : 17.2559
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.996233 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.017974 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.021282 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.017387 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011571
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2784359929 7.5766287802
2 0.5437912262 14.7973119861
3 0.6366161648 17.3232070547
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -120.990455560511819
@@ 2 2 -120.725100327192138
@@ 2 3 -120.632275388588482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9838 %
Double Excitation Contribution : 3.0162 %
||T1||/||T2|| : 5.6704
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 | | 0.981926 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080374 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.093345 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0337 %
Double Excitation Contribution : 1.9663 %
||T1||/||T2|| : 7.0609
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 | | 0.983442 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052868 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.036193 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.036193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2530 %
Double Excitation Contribution : 4.7470 %
||T1||/||T2|| : 4.4795
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 | | 0.948726 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052856 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | 7513 | 0.049677 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.045141 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | 0.051262 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | 0.049273 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.071573 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043575
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346719171 6.3857477005
2 0.4485368398 12.2053082807
3 0.6326706493 17.2158441158
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.034219636254193
@@ 2 2 -120.820354713572513
@@ 2 3 -120.636220904118233
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6480 %
Double Excitation Contribution (+/-): 0.0547 % / 0.2973 %
||T1||/||T2|| : 16.8258
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 | | 0.954935 |
| 2 1 | 2 5 | 62 | | -0.275239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016927 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027798 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6302 %
Double Excitation Contribution (+/-): 0.0631 % / 0.3066 %
||T1||/||T2|| : 16.4145
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 | | 0.269613 |
| 2 1 | 2 5 | 62 | | 0.951354 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013898 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020351 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020690 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.014784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.012162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3028 %
Double Excitation Contribution (+/-): 0.5314 % / 1.1657 %
||T1||/||T2|| : 7.6107
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 | | 0.956879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.026897 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.035595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026055
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2784359929 7.5766287802
2 0.5437912262 14.7973119861
3 0.6366161648 17.3232070547
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -120.990455560511805
@@ 3 2 -120.725100327192138
@@ 3 3 -120.632275388588482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9838 %
Double Excitation Contribution : 3.0162 %
||T1||/||T2|| : 5.6704
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 | | 0.981926 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.080374 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.093345 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.060742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.196961
Printed all double excitations greater than 0.034735
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0337 %
Double Excitation Contribution : 1.9663 %
||T1||/||T2|| : 7.0609
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 | | 0.983442 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052868 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.036193 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.036193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198024
Printed all double excitations greater than 0.028045
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2530 %
Double Excitation Contribution : 4.7470 %
||T1||/||T2|| : 4.4795
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 | | 0.948726 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | 0.052856 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | 7513 | 0.049677 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | 0.049273 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.045141 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | 0.051262 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.071573 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.047877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9591
Printed all single excitations greater than 0.195195
Printed all double excitations greater than 0.043575
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2346719171 6.3857477005
2 0.4485368398 12.2053082807
3 0.6326706493 17.2158441158
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.034219636254193
@@ 3 2 -120.820354713572499
@@ 3 3 -120.636220904118218
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3857 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6480 %
Double Excitation Contribution (+/-): 0.0547 % / 0.2973 %
||T1||/||T2|| : 16.8258
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 | | 0.954935 |
| 3 1 | 2 5 | 62 | | -0.275239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016927 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.027798 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.015752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9945
Printed all single excitations greater than 0.199648
Printed all double excitations greater than 0.011866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2053 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6302 %
Double Excitation Contribution (+/-): 0.0631 % / 0.3066 %
||T1||/||T2|| : 16.4145
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 | | 0.269613 |
| 3 1 | 2 5 | 62 | | 0.951354 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.013898 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.020351 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.020690 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.014784 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199630
Printed all double excitations greater than 0.012162
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3028 %
Double Excitation Contribution (+/-): 0.5314 % / 1.1657 %
||T1||/||T2|| : 7.6107
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 | | 0.956879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 12 4 4 | 47 93 | (+) 9983 | 0.026897 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.035595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.198296
Printed all double excitations greater than 0.026055
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5883667633 16.0102740520
2 0.9555613440 26.0021468679
3 0.9781186548 26.6159625191
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.680524790111917
@@ 4 2 -120.313330209386109
@@ 4 3 -120.290772898576279
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.0103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2318 %
Double Excitation Contribution : 3.7682 %
||T1||/||T2|| : 5.0535
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 | | 0.980315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.101971 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.049552 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.049550 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.050795 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.054089 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | 15734 | -0.040792 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | -0.066793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.196196
Printed all double excitations greater than 0.038824
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2621 %
Double Excitation Contribution : 4.7379 %
||T1||/||T2|| : 4.4840
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 | | -0.972212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 25 4 2 | 20 52 | 14744 | 0.046728 |
| 4 1 1 1 | 3 26 1 2 | 3 53 | 14787 | -0.050728 |
| 2 1 3 1 | 7 24 1 2 | 52 51 | 14716 | -0.047268 |
| 2 1 3 1 | 13 24 1 2 | 58 51 | 14722 | -0.047104 |
| 2 1 3 1 | 3 25 1 2 | 48 52 | 14772 | -0.050728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.195205
Printed all double excitations greater than 0.043534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.6160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.6157 %
Double Excitation Contribution : 91.3843 %
||T1||/||T2|| : 0.3071
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 | | -0.191515 |
| 3 2 | 1 1 | 31 | | -0.191521 |
| 4 1 | 1 5 | 25 | | -0.095321 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.954044 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.058705
Printed all double excitations greater than 0.191190
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5618638829 15.2890939923
2 0.9558897420 26.0110830313
3 0.9748961311 26.5282731884
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.707027670454835
@@ 4 2 -120.313001811413884
@@ 4 3 -120.293995422284397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2891 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6653 %
Double Excitation Contribution (+/-): 0.0563 % / 0.2785 %
||T1||/||T2|| : 17.2549
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 | | 0.996233 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.017976 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.021285 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.017390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9968
Printed all single excitations greater than 0.199665
Printed all double excitations greater than 0.011572
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 26.0111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3314 %
Double Excitation Contribution (+/-): 0.4812 % / 1.1873 %
||T1||/||T2|| : 7.6767
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 | | -0.987315 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | (-) 4921 | 0.018022 |
| 3 2 1 1 | 2 1 5 4 | 62 46 | (-) 4922 | -0.012604 |
| 3 2 1 1 | 1 2 5 4 | 61 47 | (-) 5029 | -0.007388 |
| 3 2 1 1 | 2 2 5 4 | 62 47 | (-) 5030 | 0.010818 |
| 3 2 1 1 | 1 3 5 4 | 61 48 | (-) 5137 | 0.007016 |
| 3 2 1 1 | 2 3 5 4 | 62 48 | (-) 5138 | -0.005913 |
| 3 2 1 1 | 3 3 5 4 | 63 48 | (-) 5139 | 0.005374 |
| 3 2 1 1 | 1 6 5 4 | 61 51 | (-) 5461 | -0.005657 |
| 3 2 1 1 | 2 6 5 4 | 62 51 | (-) 5462 | 0.007503 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | (-) 6526 | -0.018022 |
| 3 2 1 1 | 2 1 4 5 | 47 61 | (+) 6527 | -0.005298 |
| 3 2 1 1 | 2 1 4 5 | 47 61 | (-) 6527 | 0.007388 |
| 3 2 1 1 | 3 1 4 5 | 48 61 | (-) 6528 | -0.007016 |
| 3 2 1 1 | 6 1 4 5 | 51 61 | (-) 6531 | 0.005657 |
| 3 2 1 1 | 1 2 4 5 | 46 62 | (+) 6634 | 0.005298 |
| 3 2 1 1 | 1 2 4 5 | 46 62 | (-) 6634 | 0.012605 |
| 3 2 1 1 | 2 2 4 5 | 47 62 | (-) 6635 | -0.010818 |
| 3 2 1 1 | 3 2 4 5 | 48 62 | (-) 6636 | 0.005913 |
| 3 2 1 1 | 6 2 4 5 | 51 62 | (+) 6639 | -0.005943 |
| 3 2 1 1 | 6 2 4 5 | 51 62 | (-) 6639 | -0.007503 |
| 3 2 1 1 | 3 3 4 5 | 48 63 | (-) 6744 | -0.005374 |
| 3 2 1 1 | 2 6 4 5 | 47 66 | (+) 7067 | 0.005943 |
| 1 2 3 1 | 22 4 1 3 | 103 34 | (+) 3667 | -0.005449 |
| 1 2 3 1 | 22 1 1 4 | 103 46 | (+) 4963 | 0.015127 |
| 1 2 3 1 | 22 2 1 4 | 103 47 | (+) 5071 | -0.012772 |
| 1 2 3 1 | 22 3 1 4 | 103 48 | (+) 5179 | 0.020103 |
| 1 2 3 1 | 22 5 1 4 | 103 50 | (+) 5395 | 0.017437 |
| 1 2 3 1 | 22 10 1 4 | 103 55 | (+) 5935 | -0.009304 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (+) 6691 | -0.005650 |
| 3 1 1 2 | 4 1 3 1 | 34 76 | (+) 8134 | -0.005449 |
| 3 1 1 2 | 1 1 4 1 | 46 76 | (+) 8146 | 0.015127 |
| 3 1 1 2 | 2 1 4 1 | 47 76 | (+) 8147 | -0.012772 |
| 3 1 1 2 | 3 1 4 1 | 48 76 | (+) 8148 | 0.020103 |
| 3 1 1 2 | 5 1 4 1 | 50 76 | (+) 8150 | 0.017437 |
| 3 1 1 2 | 10 1 4 1 | 55 76 | (+) 8155 | -0.009304 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (+) 8162 | -0.005650 |
| 4 1 1 1 | 3 8 5 2 | 27 35 | (-) 13731 | 0.006846 |
| 4 1 1 1 | 1 9 4 2 | 19 36 | (-) 13783 | -0.008073 |
| 4 1 1 1 | 5 9 4 2 | 23 36 | (-) 13787 | -0.006689 |
| 4 1 1 1 | 1 24 5 2 | 25 51 | (+) 14689 | -0.007732 |
| 4 1 1 1 | 1 24 5 2 | 25 51 | (-) 14689 | 0.008005 |
| 4 1 1 1 | 2 24 5 2 | 26 51 | (-) 14690 | -0.006610 |
| 4 1 1 1 | 4 24 5 2 | 28 51 | (-) 14692 | 0.009889 |
| 4 1 1 1 | 5 24 5 2 | 29 51 | (+) 14693 | 0.009041 |
| 4 1 1 1 | 5 24 5 2 | 29 51 | (-) 14693 | -0.009324 |
| 4 1 1 1 | 6 24 5 2 | 30 51 | (-) 14694 | 0.009753 |
| 4 1 1 1 | 2 25 1 2 | 2 52 | (-) 14726 | -0.008683 |
| 4 1 1 1 | 4 25 1 2 | 4 52 | (-) 14728 | -0.014261 |
| 4 1 1 1 | 5 25 1 2 | 5 52 | (-) 14729 | -0.008800 |
| 4 1 1 1 | 3 25 2 2 | 9 52 | (-) 14733 | 0.007571 |
| 4 1 1 1 | 2 25 4 2 | 20 52 | (-) 14744 | -0.023738 |
| 4 1 1 1 | 6 25 4 2 | 24 52 | (-) 14748 | 0.021421 |
| 4 1 1 1 | 1 25 5 2 | 25 52 | (-) 14749 | 0.009882 |
| 4 1 1 1 | 6 25 5 2 | 30 52 | (-) 14754 | -0.009248 |
| 4 1 1 1 | 1 26 1 2 | 1 53 | (-) 14785 | 0.019877 |
| 4 1 1 1 | 2 26 1 2 | 2 53 | (-) 14786 | -0.015570 |
| 4 1 1 1 | 3 26 1 2 | 3 53 | (-) 14787 | 0.025739 |
| 4 1 1 1 | 5 26 1 2 | 5 53 | (-) 14789 | 0.018996 |
| 4 1 1 1 | 1 26 2 2 | 7 53 | (-) 14791 | -0.006265 |
| 4 1 1 1 | 3 26 2 2 | 9 53 | (-) 14793 | -0.005310 |
| 4 1 1 1 | 4 26 2 2 | 10 53 | (-) 14794 | -0.010068 |
| 4 1 1 1 | 5 26 2 2 | 11 53 | (-) 14795 | -0.005565 |
| 4 1 1 1 | 5 14 4 3 | 23 68 | (+) 15707 | -0.020533 |
| 4 1 1 1 | 1 14 5 3 | 25 68 | (+) 15709 | 0.006366 |
| 4 1 1 1 | 1 14 5 3 | 25 68 | (-) 15709 | 0.006951 |
| 4 1 1 1 | 3 14 5 3 | 27 68 | (+) 15711 | 0.015554 |
| 4 1 1 1 | 4 14 5 3 | 28 68 | (+) 15712 | 0.007681 |
| 3 1 2 1 | 3 8 1 2 | 33 35 | (-) 13737 | -0.006103 |
| 3 1 2 1 | 5 8 1 2 | 35 35 | (-) 13739 | 0.007232 |
| 3 1 2 1 | 4 9 1 2 | 34 36 | (-) 13798 | -0.008073 |
| 3 1 2 1 | 8 9 1 2 | 38 36 | (-) 13802 | -0.006689 |
| 3 1 2 1 | 1 24 1 2 | 31 51 | (+) 14695 | -0.008500 |
| 3 1 2 1 | 1 24 1 2 | 31 51 | (-) 14695 | 0.006059 |
| 3 1 2 1 | 2 24 1 2 | 32 51 | (+) 14696 | -0.009106 |
| 3 1 2 1 | 2 24 1 2 | 32 51 | (-) 14696 | 0.013225 |
| 3 1 2 1 | 6 24 1 2 | 36 51 | (-) 14700 | -0.005573 |
| 3 1 2 1 | 8 24 1 2 | 38 51 | (+) 14702 | 0.005645 |
| 3 1 2 1 | 10 24 1 2 | 40 51 | (+) 14704 | 0.005890 |
| 3 1 2 1 | 10 24 1 2 | 40 51 | (-) 14704 | -0.009045 |
| 3 1 2 1 | 3 14 1 3 | 33 68 | (+) 15717 | -0.005970 |
| 2 1 3 1 | 5 8 1 2 | 50 35 | (-) 13754 | 0.005376 |
| 2 1 3 1 | 7 24 1 2 | 52 51 | (-) 14716 | 0.023403 |
| 2 1 3 1 | 10 24 1 2 | 55 51 | (-) 14719 | -0.016299 |
| 2 1 3 1 | 11 24 1 2 | 56 51 | (-) 14720 | -0.020656 |
| 2 1 3 1 | 13 24 1 2 | 58 51 | (-) 14722 | 0.023983 |
| 2 1 3 1 | 14 24 1 2 | 59 51 | (-) 14723 | -0.007081 |
| 2 1 3 1 | 1 25 1 2 | 46 52 | (-) 14770 | 0.019877 |
| 2 1 3 1 | 2 25 1 2 | 47 52 | (-) 14771 | -0.015570 |
| 2 1 3 1 | 3 25 1 2 | 48 52 | (-) 14772 | 0.025739 |
| 2 1 3 1 | 5 25 1 2 | 50 52 | (-) 14774 | 0.018996 |
| 2 1 3 1 | 7 25 1 2 | 52 52 | (-) 14776 | -0.006265 |
| 2 1 3 1 | 9 25 1 2 | 54 52 | (-) 14778 | -0.005310 |
| 2 1 3 1 | 10 25 1 2 | 55 52 | (-) 14779 | -0.010068 |
| 2 1 3 1 | 11 25 1 2 | 56 52 | (-) 14780 | -0.005565 |
| 2 1 3 1 | 11 13 1 3 | 56 67 | (+) 15680 | 0.005728 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.011138 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.006626 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.008142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9944
Printed all single excitations greater than 0.198324
Printed all double excitations greater than 0.005167
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 26.5283 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8706 %
Double Excitation Contribution (+/-): 0.1066 % / 79.0228 %
||T1||/||T2|| : 0.5136
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 | | -0.316364 |
| 3 2 | 1 1 | 31 | | 0.316368 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.887603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.091369
Printed all double excitations greater than 0.177909
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 : -121.2688915533923080
Iter. 1: Coupled cluster CCSD energy : -121.2755628111777497
Iter. 2: Coupled cluster CCSD energy : -121.2797745971905243
Iter. 3: Coupled cluster CCSD energy : -121.2794974776915780
Iter. 4: Coupled cluster CCSD energy : -121.2794028635076131
Iter. 5: Coupled cluster CCSD energy : -121.2794082219332239
Iter. 6: Coupled cluster CCSD energy : -121.2794075795974322
Iter. 7: Coupled cluster CCSD energy : -121.2794073059170756
Iter. 8: Coupled cluster CCSD energy : -121.2794073215863051
Iter. 9: Coupled cluster CCSD energy : -121.2794073230730731
CCSD energy converged to within 0.10D-07 is -121.279407323073
Final 2-norm of the CC vector function: 7.92781784D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2688915534
Total CCSD energy: -121.2794073231
+--------------------------------------------+
! 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 0.2736948415 7.4476154888
2 0.3790908725 10.3155873820
3 0.5690370042 15.4842845504
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.005712481554738
@@ 1 2 -120.900316450574849
@@ 1 3 -120.710370318894178
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4667 %
Double Excitation Contribution : 3.5333 %
||T1||/||T2|| : 5.2252
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 | | 0.976235 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.077848 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.091803 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.074362 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.040436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.196435
Printed all double excitations greater than 0.037594
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.3156 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.3653 %
Double Excitation Contribution : 3.6347 %
||T1||/||T2|| : 5.1490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.975770 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058541 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.127253 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.045174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9868
Printed all single excitations greater than 0.196332
Printed all double excitations greater than 0.038130
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.4599 %
Double Excitation Contribution : 13.5401 %
||T1||/||T2|| : 2.5269
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.929009 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | -0.075994 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.135685 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.175573 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.135685 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.175573 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9835
Printed all single excitations greater than 0.185968
Printed all double excitations greater than 0.073594
--------------------------
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 0.2552005172 6.9443593244
2 0.3279747937 8.9246481218
3 0.5603755337 15.2485939489
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.024206805861027
@@ 1 2 -120.951432529401771
@@ 1 3 -120.719031789390584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9444 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2791 %
Double Excitation Contribution (+/-): 0.0845 % / 0.6363 %
||T1||/||T2|| : 11.7355
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 | | 0.973103 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.043156 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.034179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9747
Printed all single excitations greater than 0.199278
Printed all double excitations greater than 0.016981
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9246 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4760 %
Double Excitation Contribution (+/-): 0.0454 % / 0.4786 %
||T1||/||T2|| : 13.7777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.976976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037878 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.020470 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.018419 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019068 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014478
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2734 %
Double Excitation Contribution (+/-): 0.0599 % / 0.6667 %
||T1||/||T2|| : 11.6885
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.994426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.032449 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.038044 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.029584 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.017483 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.017483 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017049
*******************************************************************************
--------------------------
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 0.2752101707 7.4888496947
2 0.5414883477 14.7346474750
3 0.6455839707 17.5672334671
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.004197152323854
@@ 2 2 -120.737918975353679
@@ 2 3 -120.633823352351612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8845 %
Double Excitation Contribution : 5.1155 %
||T1||/||T2|| : 4.3068
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 | | 0.971130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100965 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.130013 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.082199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.194817
Printed all double excitations greater than 0.045235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1805 %
Double Excitation Contribution : 3.8195 %
||T1||/||T2|| : 5.0181
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 | | 0.974307 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078518 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.041674 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.042144 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.060615 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042144 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.060615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2837 %
Double Excitation Contribution : 5.7163 %
||T1||/||T2|| : 4.0613
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 | | 0.936007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.065147 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057139 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.083725 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.058643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194200
Printed all double excitations greater than 0.047817
*******************************************************************************
--------------------------
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 0.2351004235 6.3974079519
2 0.4481897173 12.1958625955
3 0.6392048059 17.3936475632
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.044306899567303
@@ 2 2 -120.831217605804511
@@ 2 3 -120.640202517136714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3889 %
Double Excitation Contribution (+/-): 0.0532 % / 0.5579 %
||T1||/||T2|| : 12.7529
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 | | 0.954909 |
| 2 1 | 2 5 | 62 | | -0.270447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026121 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.041637 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024024 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.017218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.0635 % / 0.6404 %
||T1||/||T2|| : 11.8779
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 | | 0.261511 |
| 2 1 | 2 5 | 62 | | 0.952045 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019416 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038048 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035092 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.024138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.4629 % / 2.2416 %
||T1||/||T2|| : 5.9979
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 | | 0.942622 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080954 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038598 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | (-) 7535 | 0.042186 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.033951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
*******************************************************************************
--------------------------
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 0.2752101707 7.4888496947
2 0.5414883477 14.7346474750
3 0.6455839707 17.5672334671
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.004197152323854
@@ 3 2 -120.737918975353665
@@ 3 3 -120.633823352351612
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4888 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8845 %
Double Excitation Contribution : 5.1155 %
||T1||/||T2|| : 4.3068
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 | | 0.971130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.100965 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.130013 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.082199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9884
Printed all single excitations greater than 0.194817
Printed all double excitations greater than 0.045235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1805 %
Double Excitation Contribution : 3.8195 %
||T1||/||T2|| : 5.0181
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 | | 0.974307 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.078518 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.041674 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.042144 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.060615 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.042144 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.060615 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196143
Printed all double excitations greater than 0.039087
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.5672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2837 %
Double Excitation Contribution : 5.7163 %
||T1||/||T2|| : 4.0613
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 | | 0.936007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.065147 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.057139 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.083725 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.058643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.194200
Printed all double excitations greater than 0.047817
*******************************************************************************
--------------------------
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 0.2351004235 6.3974079519
2 0.4481897173 12.1958625955
3 0.6392048059 17.3936475632
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.044306899567303
@@ 3 2 -120.831217605804511
@@ 3 3 -120.640202517136714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.3974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3889 %
Double Excitation Contribution (+/-): 0.0532 % / 0.5579 %
||T1||/||T2|| : 12.7529
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 | | 0.954909 |
| 3 1 | 2 5 | 62 | | -0.270447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026121 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.041637 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.024024 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.017218 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015635
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2962 %
Double Excitation Contribution (+/-): 0.0635 % / 0.6404 %
||T1||/||T2|| : 11.8779
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 | | 0.261511 |
| 3 1 | 2 5 | 62 | | 0.952045 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.019416 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.038048 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.035092 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.024138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9891
Printed all single excitations greater than 0.199295
Printed all double excitations greater than 0.016779
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2955 %
Double Excitation Contribution (+/-): 0.4629 % / 2.2416 %
||T1||/||T2|| : 5.9979
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 | | 0.942622 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.080954 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.038598 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.033951 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | (-) 7535 | 0.042186 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9484
Printed all single excitations greater than 0.197277
Printed all double excitations greater than 0.032891
*******************************************************************************
--------------------------
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 0.5690373933 15.4842951389
2 0.7135029927 19.4154040688
3 0.9087928116 24.7295103641
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.710369929775155
@@ 4 2 -120.565904330392101
@@ 4 3 -120.370614511456708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8680 %
Double Excitation Contribution : 17.1320 %
||T1||/||T2|| : 2.1993
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 | | 0.909507 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.265662 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.171889 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.171889 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.110903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9845
Printed all single excitations greater than 0.182064
Printed all double excitations greater than 0.082782
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 19.4154 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 12.2421 %
Double Excitation Contribution : 87.7579 %
||T1||/||T2|| : 0.3735
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 | | -0.338793 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.793662 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.305323 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.305323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9649
Printed all single excitations greater than 0.069977
Printed all double excitations greater than 0.187358
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 24.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1031 %
Double Excitation Contribution : 94.8969 %
||T1||/||T2|| : 0.2319
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 | | 0.087478 |
| 2 3 | 2 1 | 47 | | -0.052875 |
| 3 2 | 1 1 | 31 | | 0.087479 |
| 3 2 | 2 1 | 32 | | -0.052875 |
| 4 1 | 1 4 | 19 | | 0.075984 |
| 4 1 | 1 5 | 25 | | 0.141581 |
| 4 1 | 3 5 | 27 | | 0.047818 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.416662 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.513246 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.513237 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.386060 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9479
Printed all single excitations greater than 0.045180
Printed all double excitations greater than 0.194830
*******************************************************************************
--------------------------
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 0.5603748746 15.2485760131
2 0.6732607610 18.3203572402
3 0.8421491735 22.9160447221
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.719032448519684
@@ 4 2 -120.606146562105607
@@ 4 3 -120.437258149577559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2733 %
Double Excitation Contribution (+/-): 0.0600 % / 0.6668 %
||T1||/||T2|| : 11.6877
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 | | 0.994426 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.017494 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.017494 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.032441 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.038045 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.029593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017050
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3204 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.2802 %
Double Excitation Contribution (+/-): 0.1698 % / 97.5500 %
||T1||/||T2|| : 0.1528
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 | | -0.102229 |
| 3 2 | 1 1 | 31 | | 0.102229 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.820040 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.365061 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.365061 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.030201
Printed all double excitations greater than 0.197707
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.4078 %
Double Excitation Contribution (+/-): 0.1943 % / 91.3979 %
||T1||/||T2|| : 0.3030
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 | | 0.181159 |
| 3 2 | 1 1 | 31 | | 0.181159 |
| 4 1 | 1 5 | 25 | | 0.117598 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.656434 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.656434 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9702
Printed all single excitations greater than 0.057993
Printed all double excitations greater than 0.191408
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 : -121.2794073230730731
Iter. 1: Coupled cluster CC3 energy : -121.2862039604215312
Iter. 2: Coupled cluster CC3 energy : -121.2862984951795653
Iter. 3: Coupled cluster CC3 energy : -121.2864559503592119
Iter. 4: Coupled cluster CC3 energy : -121.2864739540602699
Iter. 5: Coupled cluster CC3 energy : -121.2864686391611571
Iter. 6: Coupled cluster CC3 energy : -121.2864684769917147
Iter. 7: Coupled cluster CC3 energy : -121.2864687609157244
Iter. 8: Coupled cluster CC3 energy : -121.2864687106566208
Iter. 9: Coupled cluster CC3 energy : -121.2864687149742764
CC3 energy converged to within 0.10D-07 is -121.286468714974
Final 2-norm of the CC vector function: 3.14889047D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2794073231
Total CC3 energy: -121.2864687150
+--------------------------------------------+
! 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= 0.569037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2731775451 7.4335391379
2 0.3778551755 10.2819623551
3 0.5610391025 15.2666505742
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.013291169851129
@@ 1 2 -120.908613539517248
@@ 1 3 -120.725429612502325
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8256 %
Double Excitation Contribution : 4.1744 %
||T1||/||T2|| : 4.7912
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 | | 0.972976 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087772 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098483 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079345 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9869 %
Double Excitation Contribution : 4.0131 %
||T1||/||T2|| : 4.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.974145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061814 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.133566 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.046719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2667 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8395 %
Double Excitation Contribution : 21.1605 %
||T1||/||T2|| : 1.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.886941 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.190686 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.220184 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.190686 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.220184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.177583
Printed all double excitations greater than 0.092001
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= 0.561039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273177 7.433518
2 0.377855 10.281969
3 0.561053 15.267041
Converged root to diff. -0.000014 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.725415270575922
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4335 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8256 %
Double Excitation Contribution : 4.1744 %
||T1||/||T2|| : 4.7912
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 | | 0.972975 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087772 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098483 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079345 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.195781
Printed all double excitations greater than 0.040863
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2820 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9869 %
Double Excitation Contribution : 4.0131 %
||T1||/||T2|| : 4.8907
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.974145 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061815 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.133566 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.046719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195946
Printed all double excitations greater than 0.040065
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8395 %
Double Excitation Contribution : 21.1605 %
||T1||/||T2|| : 1.9302
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.886941 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.190686 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.220184 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.190686 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.220184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.177583
Printed all double excitations greater than 0.092001
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= 0.377855
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273225 7.434832
2 0.377909 10.283415
Converged root to diff. -0.000053 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.908560144267469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8659 %
Double Excitation Contribution : 4.1341 %
||T1||/||T2|| : 4.8155
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 | | 0.973185 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087093 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.098048 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.079054 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195822
Printed all double excitations greater than 0.040665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.2834 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0063 %
Double Excitation Contribution : 3.9937 %
||T1||/||T2|| : 4.9030
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.974238 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061626 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | -0.133228 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | 0.046683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.195966
Printed all double excitations greater than 0.039968
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.273225
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.273250 7.435524
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -121.013218231769955
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8853 %
Double Excitation Contribution : 4.1147 %
||T1||/||T2|| : 4.8273
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 | | 0.973286 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.086759 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.097842 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | -0.078916 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.044263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.195842
Printed all double excitations greater than 0.040569
--------------------------
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= 0.560376
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2553885132 6.9494749546
2 0.3288643472 8.9488541044
3 0.5605792800 15.2541381695
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -121.031080201807356
@@ 1 2 -120.957604367780945
@@ 1 3 -120.725889434928575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.1003 % / 0.7393 %
||T1||/||T2|| : 10.8679
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 | | 0.972578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046986 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0544 % / 0.5444 %
||T1||/||T2|| : 12.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041337 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.021344 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019607 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019327 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1546 %
Double Excitation Contribution (+/-): 0.0687 % / 0.7767 %
||T1||/||T2|| : 10.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.035959 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040289 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.030991 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.020618 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.020618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018389
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= 0.560579
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255389 6.949477
2 0.328864 8.948856
3 0.560579 15.254139
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -120.725889393601278
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1605 %
Double Excitation Contribution (+/-): 0.1003 % / 0.7393 %
||T1||/||T2|| : 10.8679
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 | | 0.972578 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046986 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199159
Printed all double excitations greater than 0.018325
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9489 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4012 %
Double Excitation Contribution (+/-): 0.0544 % / 0.5444 %
||T1||/||T2|| : 12.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977769 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041337 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.021344 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019607 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019327 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.199400
Printed all double excitations greater than 0.015476
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1546 %
Double Excitation Contribution (+/-): 0.0687 % / 0.7767 %
||T1||/||T2|| : 10.8301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.993856 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.035959 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.040289 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | (-) 6327 | -0.030991 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.020618 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.020618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199153
Printed all double excitations greater than 0.018389
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= 0.328864
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255406 6.949962
2 0.328831 8.947957
Converged root to diff. 0.000033 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -120.957637348952133
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9500 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1684 %
Double Excitation Contribution (+/-): 0.0993 % / 0.7323 %
||T1||/||T2|| : 10.9199
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 | | 0.972646 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046696 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036182 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199167
Printed all double excitations greater than 0.018239
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9480 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4061 %
Double Excitation Contribution (+/-): 0.0538 % / 0.5401 %
||T1||/||T2|| : 12.9376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977735 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.041078 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.021292 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019542 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | 0.019320 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | 0.015787 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.199405
Printed all double excitations greater than 0.015413
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.255406
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.255413 6.950140
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 -121.031055747982947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.9501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1704 %
Double Excitation Contribution (+/-): 0.0990 % / 0.7306 %
||T1||/||T2|| : 10.9336
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 | | 0.972662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.046625 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | -0.036145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.199169
Printed all double excitations greater than 0.018216
*******************************************************************************
--------------------------
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= 0.645584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746194298 7.4727748151
2 0.5401129357 14.6972206096
3 0.6408292015 17.4378496149
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.011849285200313
@@ 2 2 -120.746355779291420
@@ 2 3 -120.645639513478372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1493 %
Double Excitation Contribution : 5.8507 %
||T1||/||T2|| : 4.0115
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 | | 0.967286 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112766 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137950 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1045 %
Double Excitation Contribution : 4.8955 %
||T1||/||T2|| : 4.4076
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 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109216 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048284 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047965 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.063570 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047965 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0387 %
Double Excitation Contribution : 8.9613 %
||T1||/||T2|| : 3.1873
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 | | 0.921538 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120198 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065624 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.116658 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.068469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190828
Printed all double excitations greater than 0.059871
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= 0.640829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274620 7.472786
2 0.540116 14.697313
3 0.640836 17.438036
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.645632650105284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1493 %
Double Excitation Contribution : 5.8507 %
||T1||/||T2|| : 4.0115
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 | | 0.967287 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112764 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137949 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1046 %
Double Excitation Contribution : 4.8954 %
||T1||/||T2|| : 4.4077
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 | | 0.968905 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109212 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048283 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047964 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.063570 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047964 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0421 %
Double Excitation Contribution : 8.9579 %
||T1||/||T2|| : 3.1880
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 | | 0.921557 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120182 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065619 |
| 1 1 2 1 | 8 16 1 3 | 83 70 | 7535 | -0.116617 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | 7539 | 0.068458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
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= 0.540116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274638 7.473272
2 0.540191 14.699354
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.746277395881876
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1751 %
Double Excitation Contribution : 5.8249 %
||T1||/||T2|| : 4.0209
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 | | 0.967423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112302 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137683 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1504 %
Double Excitation Contribution : 4.8496 %
||T1||/||T2|| : 4.4295
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 | | 0.969139 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107852 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048032 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.047755 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | -0.063516 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047755 |
| 4 3 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195090
Printed all double excitations greater than 0.044044
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274687 7.474602
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.011782149680485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2315 %
Double Excitation Contribution : 5.7685 %
||T1||/||T2|| : 4.0417
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 | | 0.967722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111321 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137089 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048036
*******************************************************************************
--------------------------
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= 0.639205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2357129102 6.4140745630
2 0.4483231221 12.1994927262
3 0.6305948408 17.1593584931
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -121.050755804764734
@@ 2 2 -120.838145592854033
@@ 2 3 -120.655873874202527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3023 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6348 %
||T1||/||T2|| : 11.9303
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 | | 0.954505 |
| 2 1 | 2 5 | 62 | | -0.269937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028918 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025217 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.0748 % / 0.7467 %
||T1||/||T2|| : 10.9875
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 | | 0.261284 |
| 2 1 | 2 5 | 62 | | 0.951398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021659 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036956 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1965 %
Double Excitation Contribution (+/-): 0.6624 % / 10.1410 %
||T1||/||T2|| : 2.8734
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 | | 0.899144 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.247510 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068198 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101458 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.188888
Printed all double excitations greater than 0.065737
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= 0.630595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235710 6.413992
2 0.448322 12.199462
3 0.630632 17.160380
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -120.655836316524429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3024 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6347 %
||T1||/||T2|| : 11.9309
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 | | 0.954508 |
| 2 1 | 2 5 | 62 | | -0.269928 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028909 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025214 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.0748 % / 0.7467 %
||T1||/||T2|| : 10.9876
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 | | 0.261267 |
| 2 1 | 2 5 | 62 | | 0.951403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021658 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036955 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2647 %
Double Excitation Contribution (+/-): 0.6620 % / 10.0733 %
||T1||/||T2|| : 2.8836
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 | | 0.899492 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.246424 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068221 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101085 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.188960
Printed all double excitations greater than 0.065529
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= 0.448322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235703 6.413810
2 0.448364 12.200607
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -120.838104632218077
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0623 % / 0.6304 %
||T1||/||T2|| : 11.9731
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 | | 0.954560 |
| 2 1 | 2 5 | 62 | | -0.269870 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028735 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044041 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025155 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1846 %
Double Excitation Contribution (+/-): 0.0741 % / 0.7413 %
||T1||/||T2|| : 11.0290
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 | | 0.261123 |
| 2 1 | 2 5 | 62 | | 0.951488 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021500 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042728 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036867 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018060
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235700 6.413720
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -121.050768825408952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3122 %
Double Excitation Contribution (+/-): 0.0618 % / 0.6261 %
||T1||/||T2|| : 12.0159
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 | | 0.954617 |
| 2 1 | 2 5 | 62 | | -0.269796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028562 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.043888 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025089 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016587
*******************************************************************************
--------------------------
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= 0.645584
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2746194298 7.4727748151
2 0.5401129357 14.6972206096
3 0.6408292015 17.4378496149
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.011849285200313
@@ 3 2 -120.746355779291434
@@ 3 3 -120.645639513478372
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1493 %
Double Excitation Contribution : 5.8507 %
||T1||/||T2|| : 4.0115
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 | | 0.967286 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112766 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137950 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1045 %
Double Excitation Contribution : 4.8955 %
||T1||/||T2|| : 4.4076
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 | | 0.968904 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109216 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048284 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047965 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.063570 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047965 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044252
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0387 %
Double Excitation Contribution : 8.9613 %
||T1||/||T2|| : 3.1873
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 | | 0.921538 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120198 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065624 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.116658 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.068469 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190828
Printed all double excitations greater than 0.059871
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= 0.640829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274620 7.472786
2 0.540116 14.697313
3 0.640836 17.438036
Converged root to diff. -0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.645632650105284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1493 %
Double Excitation Contribution : 5.8507 %
||T1||/||T2|| : 4.0115
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 | | 0.967287 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112764 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137949 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085945 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194061
Printed all double excitations greater than 0.048376
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6973 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1046 %
Double Excitation Contribution : 4.8954 %
||T1||/||T2|| : 4.4077
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 | | 0.968905 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.109212 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048283 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047964 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.063570 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047964 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.195043
Printed all double excitations greater than 0.044251
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0421 %
Double Excitation Contribution : 8.9579 %
||T1||/||T2|| : 3.1880
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 | | 0.921557 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.120182 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.065619 |
| 1 1 3 1 | 2 16 1 3 | 83 70 | 7535 | -0.116617 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | 7539 | 0.068458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9414
Printed all single excitations greater than 0.190832
Printed all double excitations greater than 0.059860
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= 0.540116
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274638 7.473272
2 0.540191 14.699354
Converged root to diff. -0.000075 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.746277395881890
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1751 %
Double Excitation Contribution : 5.8249 %
||T1||/||T2|| : 4.0209
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 | | 0.967423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.112302 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137683 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194088
Printed all double excitations greater than 0.048270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1504 %
Double Excitation Contribution : 4.8496 %
||T1||/||T2|| : 4.4295
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 | | 0.969139 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.107852 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.048032 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.047755 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.063516 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.047755 |
| 4 2 1 1 | 2 15 3 3 | 14 45 | 20474 | 0.063516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.195090
Printed all double excitations greater than 0.044044
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.274638
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.274687 7.474602
Converged root to diff. -0.000049 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.011782149680485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2315 %
Double Excitation Contribution : 5.7685 %
||T1||/||T2|| : 4.0417
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 | | 0.967722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.111321 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.137089 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.085542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9874
Printed all single excitations greater than 0.194146
Printed all double excitations greater than 0.048036
*******************************************************************************
--------------------------
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= 0.639205
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2357129102 6.4140745630
2 0.4483231221 12.1994927262
3 0.6305948408 17.1593584931
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -121.050755804764719
@@ 3 2 -120.838145592854048
@@ 3 3 -120.655873874202527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4141 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3023 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6348 %
||T1||/||T2|| : 11.9303
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 | | 0.954505 |
| 3 1 | 2 5 | 62 | | -0.269937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028918 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025217 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018151 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.0748 % / 0.7467 %
||T1||/||T2|| : 10.9875
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 | | 0.261284 |
| 3 1 | 2 5 | 62 | | 0.951398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021659 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036956 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018128
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1965 %
Double Excitation Contribution (+/-): 0.6624 % / 10.1410 %
||T1||/||T2|| : 2.8734
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 | | 0.899144 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.247510 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068198 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101458 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068955 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.188888
Printed all double excitations greater than 0.065737
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= 0.630595
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235710 6.413992
2 0.448322 12.199462
3 0.630632 17.160380
Converged root to diff. -0.000038 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -120.655836316524429
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4140 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3024 %
Double Excitation Contribution (+/-): 0.0629 % / 0.6347 %
||T1||/||T2|| : 11.9309
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 | | 0.954508 |
| 3 1 | 2 5 | 62 | | -0.269928 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028909 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044185 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025214 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018150 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9938
Printed all single excitations greater than 0.199301
Printed all double excitations greater than 0.016705
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1995 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1785 %
Double Excitation Contribution (+/-): 0.0748 % / 0.7467 %
||T1||/||T2|| : 10.9876
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 | | 0.261267 |
| 3 1 | 2 5 | 62 | | 0.951403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021658 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042934 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036955 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025521 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199177
Printed all double excitations greater than 0.018127
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2647 %
Double Excitation Contribution (+/-): 0.6620 % / 10.0733 %
||T1||/||T2|| : 2.8836
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 | | 0.899492 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.246424 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.068221 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.101085 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.068745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.188960
Printed all double excitations greater than 0.065529
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= 0.448322
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235703 6.413810
2 0.448364 12.200607
Converged root to diff. -0.000042 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -120.838104632218091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3073 %
Double Excitation Contribution (+/-): 0.0623 % / 0.6304 %
||T1||/||T2|| : 11.9731
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 | | 0.954560 |
| 3 1 | 2 5 | 62 | | -0.269870 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028735 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.044041 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025155 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018114 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199306
Printed all double excitations greater than 0.016646
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.2006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1846 %
Double Excitation Contribution (+/-): 0.0741 % / 0.7413 %
||T1||/||T2|| : 11.0290
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 | | 0.261123 |
| 3 1 | 2 5 | 62 | | 0.951488 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.021500 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042728 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | 0.036867 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | 0.025468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018060
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.235703
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.235700 6.413720
Converged root to diff. 0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -121.050768825408952
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4137 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3122 %
Double Excitation Contribution (+/-): 0.0618 % / 0.6261 %
||T1||/||T2|| : 12.0159
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 | | 0.954617 |
| 3 1 | 2 5 | 62 | | -0.269796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028562 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | 0.043888 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.025089 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.018073 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.199311
Printed all double excitations greater than 0.016587
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.908793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5599490398 15.2369884609
2 0.6713548107 18.2684936955
3 0.8590469632 23.3758569693
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.726519675142427
@@ 4 2 -120.615113904260454
@@ 4 3 -120.427421751799741
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.5610 %
Double Excitation Contribution : 28.4390 %
||T1||/||T2|| : 1.5863
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 | | 0.844983 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.381447 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.215763 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.215763 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.169188
Printed all double excitations greater than 0.106656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 21.0980 %
Double Excitation Contribution : 78.9020 %
||T1||/||T2|| : 0.5171
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 | | -0.453764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.766942 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.248430 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.248429 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.091865
Printed all double excitations greater than 0.177654
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3759 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2408 %
Double Excitation Contribution : 95.7592 %
||T1||/||T2|| : 0.2104
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 | | 0.063611 |
| 3 2 | 1 1 | 31 | | 0.063618 |
| 4 1 | 1 5 | 25 | | 0.162102 |
| 4 1 | 3 5 | 27 | | 0.044055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.381992 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.538274 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.538208 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.355157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.041186
Printed all double excitations greater than 0.195713
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.859047
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560130 15.241914
2 0.672021 18.286617
3 0.859815 23.396743
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.859815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560127 15.241841
2 0.672011 18.286343
3 0.859803 23.396428
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.426665782350128
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2418 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7985 %
Double Excitation Contribution : 28.2015 %
||T1||/||T2|| : 1.5956
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 | | 0.846388 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.379054 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.215144 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.215144 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115432 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9828
Printed all single excitations greater than 0.169468
Printed all double excitations greater than 0.106210
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.2863 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9122 %
Double Excitation Contribution : 79.0878 %
||T1||/||T2|| : 0.5142
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 | | -0.451670 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.767373 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.249927 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.249932 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.091460
Printed all double excitations greater than 0.177863
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3964 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.2370 %
Double Excitation Contribution : 95.7630 %
||T1||/||T2|| : 0.2103
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 | | 0.063740 |
| 3 2 | 1 1 | 31 | | 0.063753 |
| 4 1 | 1 5 | 25 | | 0.161733 |
| 4 1 | 3 5 | 27 | | 0.044137 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.383224 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.537615 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.537475 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.356208 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9423
Printed all single excitations greater than 0.041168
Printed all double excitations greater than 0.195717
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= 0.672011
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560741 15.258543
2 0.674299 18.348596
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= 0.674299
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560734 15.258359
2 0.674273 18.347891
Converged root to diff. 0.000026 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.612196095946402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2584 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.5978 %
Double Excitation Contribution : 27.4022 %
||T1||/||T2|| : 1.6277
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 | | 0.851101 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.370962 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.212993 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.212993 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170409
Printed all double excitations greater than 0.104694
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.3479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.2896 %
Double Excitation Contribution : 79.7104 %
||T1||/||T2|| : 0.5045
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 | | -0.444580 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.768805 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.254938 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.254939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.090088
Printed all double excitations greater than 0.178561
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561061 15.267258
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.561061
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.561061 15.267234
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.725408186393352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2672 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.0206 %
Double Excitation Contribution : 26.9794 %
||T1||/||T2|| : 1.6452
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 | | 0.853583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.366681 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.211784 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.211784 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | 0.115864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.170904
Printed all double excitations greater than 0.103883
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.842149
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5605493132 15.2533227292
2 0.6245786902 16.9956507073
3 0.7991336959 21.7455340343
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -120.725919401807133
@@ 4 2 -120.661890024813047
@@ 4 3 -120.487335019073200
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2533 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1447 %
Double Excitation Contribution (+/-): 0.0693 % / 0.7859 %
||T1||/||T2|| : 10.7668
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 | | 0.993809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020895 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020895 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036264 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040460 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.031095 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199143
Printed all double excitations greater than 0.018496
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 16.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5531 %
Double Excitation Contribution (+/-): 0.1886 % / 98.2583 %
||T1||/||T2|| : 0.1256
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 | | -0.084444 |
| 3 2 | 1 1 | 31 | | 0.084444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.837570 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.342896 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.342896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.024925
Printed all double excitations greater than 0.198441
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7455 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.1886 %
Double Excitation Contribution (+/-): 0.2234 % / 93.5879 %
||T1||/||T2|| : 0.2568
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 | | 0.141885 |
| 3 2 | 1 1 | 31 | | 0.141885 |
| 4 1 | 1 5 | 25 | | 0.134276 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.661948 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.661948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.049754
Printed all double excitations greater than 0.193713
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.799134
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560553 15.253421
2 0.625238 17.013603
3 0.799615 21.758635
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.799615
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560553 15.253424
2 0.625231 17.013410
3 0.799610 21.758499
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -120.486858562065663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1461 %
Double Excitation Contribution (+/-): 0.0692 % / 0.7847 %
||T1||/||T2|| : 10.7755
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 | | 0.993816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020849 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020849 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036231 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040440 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.031084 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199144
Printed all double excitations greater than 0.018481
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5616 %
Double Excitation Contribution (+/-): 0.1886 % / 98.2498 %
||T1||/||T2|| : 0.1260
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 | | -0.084669 |
| 3 2 | 1 1 | 31 | | 0.084669 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.837056 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.343536 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.343536 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9752
Printed all single excitations greater than 0.024993
Printed all double excitations greater than 0.198432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2050 %
Double Excitation Contribution (+/-): 0.2229 % / 93.5722 %
||T1||/||T2|| : 0.2572
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 | | 0.142242 |
| 3 2 | 1 1 | 31 | | 0.142242 |
| 4 1 | 1 5 | 25 | | 0.134100 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.661908 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.661908 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.049820
Printed all double excitations greater than 0.193696
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= 0.625231
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560570 15.253888
2 0.627688 17.080264
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= 0.627688
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560571 15.253902
2 0.627656 17.079402
Converged root to diff. 0.000032 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -120.658812223872019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1519 %
Double Excitation Contribution (+/-): 0.0688 % / 0.7793 %
||T1||/||T2|| : 10.8123
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 | | 0.993844 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020749 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020749 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036030 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040327 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.031015 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199150
Printed all double excitations greater than 0.018419
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0794 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 1.5946 %
Double Excitation Contribution (+/-): 0.1887 % / 98.2167 %
||T1||/||T2|| : 0.1273
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 | | -0.085535 |
| 3 2 | 1 1 | 31 | | 0.085535 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.835119 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.345886 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.345886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9754
Printed all single excitations greater than 0.025256
Printed all double excitations greater than 0.198399
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.560571
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.560577 15.254073
Converged root to diff. -0.000006 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -120.725891826714999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1535 %
Double Excitation Contribution (+/-): 0.0686 % / 0.7779 %
||T1||/||T2|| : 10.8228
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 | | 0.993852 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.020709 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.020709 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.035980 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | 0.040299 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | 0.030998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199152
Printed all double excitations greater than 0.018401
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -120.9188245959
Total MP2 energy: -121.2673602548
Total CC2 energy: -121.2688915534
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2745012 | 7.46956 | 60246.054 | 97.76 |
| ^1A1 | 2 | 0.3833279 | 10.43088 | 84130.749 | 98.11 |
| ^1A1 | 3 | 0.5883669 | 16.01028 | 129131.615 | 96.89 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2545655 | 6.92708 | 55870.660 | 99.52 |
| ^3A1 | 2 | 0.3268919 | 8.89518 | 71744.484 | 99.69 |
| ^3A1 | 3 | 0.5618646 | 15.28911 | 123315.024 | 99.67 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2784360 | 7.57663 | 61109.636 | 96.98 |
| ^1B1 | 2 | 0.5437912 | 14.79731 | 119348.378 | 98.03 |
| ^1B1 | 3 | 0.6366162 | 17.32321 | 139721.097 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2346719 | 6.38575 | 51504.532 | 99.65 |
| ^3B1 | 2 | 0.4485368 | 12.20531 | 98442.457 | 99.63 |
| ^3B1 | 3 | 0.6326706 | 17.21584 | 138855.156 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2784360 | 7.57663 | 61109.636 | 96.98 |
| ^1B2 | 2 | 0.5437912 | 14.79731 | 119348.378 | 98.03 |
| ^1B2 | 3 | 0.6366162 | 17.32321 | 139721.097 | 95.25 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2346719 | 6.38575 | 51504.532 | 99.65 |
| ^3B2 | 2 | 0.4485368 | 12.20531 | 98442.457 | 99.63 |
| ^3B2 | 3 | 0.6326706 | 17.21584 | 138855.156 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5883668 | 16.01027 | 129131.577 | 96.23 |
| ^1A2 | 2 | 0.9555613 | 26.00215 | 209721.472 | 95.26 |
| ^1A2 | 3 | 0.9781187 | 26.61596 | 214672.229 | 8.62 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5618639 | 15.28909 | 123314.867 | 99.67 |
| ^3A2 | 2 | 0.9558897 | 26.01108 | 209793.547 | 98.33 |
| ^3A2 | 3 | 0.9748961 | 26.52827 | 213964.967 | 20.87 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -120.9943903294
2 ^1A1 -120.8855636528
3 ^1A1 -120.6805246175
1 ^3A1 -121.0143260914
2 ^3A1 -120.9419996308
3 ^3A1 -120.7070269551
1 ^1B1 -120.9904555605
2 ^1B1 -120.7251003272
3 ^1B1 -120.6322753886
1 ^3B1 -121.0342196363
2 ^3B1 -120.8203547136
3 ^3B1 -120.6362209041
1 ^1B2 -120.9904555605
2 ^1B2 -120.7251003272
3 ^1B2 -120.6322753886
1 ^3B2 -121.0342196363
2 ^3B2 -120.8203547136
3 ^3B2 -120.6362209041
1 ^1A2 -120.6805247901
2 ^1A2 -120.3133302094
3 ^1A2 -120.2907728986
1 ^3A2 -120.7070276705
2 ^3A2 -120.3130018114
3 ^3A2 -120.2939954223
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2688915534
Total CCSD energy: -121.2794073231
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2736948 | 7.44762 | 60069.074 | 96.47 |
| ^1A1 | 2 | 0.3790909 | 10.31559 | 83200.829 | 96.37 |
| ^1A1 | 3 | 0.5690370 | 15.48428 | 124889.186 | 86.46 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2552005 | 6.94436 | 56010.039 | 99.28 |
| ^3A1 | 2 | 0.3279748 | 8.92465 | 71982.146 | 99.48 |
| ^3A1 | 3 | 0.5603755 | 15.24859 | 122988.213 | 99.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2752102 | 7.48885 | 60401.650 | 94.88 |
| ^1B1 | 2 | 0.5414883 | 14.73465 | 118842.954 | 96.18 |
| ^1B1 | 3 | 0.6455840 | 17.56723 | 141689.303 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2351004 | 6.39741 | 51598.578 | 99.39 |
| ^3B1 | 2 | 0.4481897 | 12.19586 | 98366.272 | 99.30 |
| ^3B1 | 3 | 0.6392048 | 17.39365 | 140289.238 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2752102 | 7.48885 | 60401.650 | 94.88 |
| ^1B2 | 2 | 0.5414883 | 14.73465 | 118842.954 | 96.18 |
| ^1B2 | 3 | 0.6455840 | 17.56723 | 141689.303 | 94.28 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2351004 | 6.39741 | 51598.578 | 99.39 |
| ^3B2 | 2 | 0.4481897 | 12.19586 | 98366.272 | 99.30 |
| ^3B2 | 3 | 0.6392048 | 17.39365 | 140289.238 | 97.30 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5690374 | 15.48430 | 124889.271 | 82.87 |
| ^1A2 | 2 | 0.7135030 | 19.41540 | 156595.805 | 12.24 |
| ^1A2 | 3 | 0.9087928 | 24.72951 | 199456.965 | 5.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5603749 | 15.24858 | 122988.068 | 99.27 |
| ^3A2 | 2 | 0.6732608 | 18.32036 | 147763.656 | 2.28 |
| ^3A2 | 3 | 0.8421492 | 22.91604 | 184830.378 | 8.41 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.0057124816
2 ^1A1 -120.9003164506
3 ^1A1 -120.7103703189
1 ^3A1 -121.0242068059
2 ^3A1 -120.9514325294
3 ^3A1 -120.7190317894
1 ^1B1 -121.0041971523
2 ^1B1 -120.7379189754
3 ^1B1 -120.6338233524
1 ^3B1 -121.0443068996
2 ^3B1 -120.8312176058
3 ^3B1 -120.6402025171
1 ^1B2 -121.0041971523
2 ^1B2 -120.7379189754
3 ^1B2 -120.6338233524
1 ^3B2 -121.0443068996
2 ^3B2 -120.8312176058
3 ^3B2 -120.6402025171
1 ^1A2 -120.7103699298
2 ^1A2 -120.5659043304
3 ^1A2 -120.3706145115
1 ^3A2 -120.7190324485
2 ^3A2 -120.6061465621
3 ^3A2 -120.4372581496
Total SCF energy: -120.9188245959
Total RSTAR energy: -121.2794073231
Total CC3 energy: -121.2864687150
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2732505 | 7.43552 | 59971.549 | 95.89 |
| ^1A1 | 2 | 0.3779086 | 10.28342 | 82941.343 | 96.01 |
| ^1A1 | 3 | 0.5610534 | 15.26704 | 123136.997 | 78.84 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2554130 | 6.95014 | 56056.666 | 99.17 |
| ^3A1 | 2 | 0.3288314 | 8.94796 | 72170.142 | 99.41 |
| ^3A1 | 3 | 0.5605793 | 15.25414 | 123032.939 | 99.15 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2746866 | 7.47460 | 60286.732 | 94.23 |
| ^1B1 | 2 | 0.5401913 | 14.69935 | 118558.290 | 95.15 |
| ^1B1 | 3 | 0.6408361 | 17.43804 | 140647.258 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2356999 | 6.41372 | 51730.146 | 99.31 |
| ^3B1 | 2 | 0.4483641 | 12.20061 | 98404.541 | 99.18 |
| ^3B1 | 3 | 0.6306324 | 17.16038 | 138407.812 | 89.26 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2746866 | 7.47460 | 60286.732 | 94.23 |
| ^1B2 | 2 | 0.5401913 | 14.69935 | 118558.290 | 95.15 |
| ^1B2 | 3 | 0.6408361 | 17.43804 | 140647.258 | 91.04 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2356999 | 6.41372 | 51730.146 | 99.31 |
| ^3B2 | 2 | 0.4483641 | 12.20061 | 98404.541 | 99.18 |
| ^3B2 | 3 | 0.6306324 | 17.16038 | 138407.812 | 89.26 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5610605 | 15.26723 | 123138.552 | 73.02 |
| ^1A2 | 2 | 0.6742726 | 18.34789 | 147985.733 | 20.29 |
| ^1A2 | 3 | 0.8598029 | 23.39643 | 188704.930 | 4.24 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5605769 | 15.25407 | 123032.405 | 99.15 |
| ^3A2 | 2 | 0.6276565 | 17.07940 | 137754.676 | 1.59 |
| ^3A2 | 3 | 0.7996102 | 21.75850 | 175494.142 | 6.20 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -121.0132182318
2 ^1A1 -120.9085601443
3 ^1A1 -120.7254152706
1 ^3A1 -121.0310557480
2 ^3A1 -120.9576373490
3 ^3A1 -120.7258893936
1 ^1B1 -121.0117821497
2 ^1B1 -120.7462773959
3 ^1B1 -120.6456326501
1 ^3B1 -121.0507688254
2 ^3B1 -120.8381046322
3 ^3B1 -120.6558363165
1 ^1B2 -121.0117821497
2 ^1B2 -120.7462773959
3 ^1B2 -120.6456326501
1 ^3B2 -121.0507688254
2 ^3B2 -120.8381046322
3 ^3B2 -120.6558363165
1 ^1A2 -120.7254081864
2 ^1A2 -120.6121960959
3 ^1A2 -120.4266657824
1 ^3A2 -120.7258918267
2 ^3A2 -120.6588122239
3 ^3A2 -120.4868585621
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 21405.055 2150.760
Date and time (Linux) : Wed Oct 9 16:15:46 2019
Host name : nazare066.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 5 hours 56 minutes 46 seconds
Total wall time used in DALTON: 35 minutes 51 seconds
Date and time (Linux) : Wed Oct 9 16:15:46 2019
Host name : nazare066.cluster
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