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BSE-PES/Data/diatomics/BF/TZ/bf_bf-29.out
Pierre-Francois Loos 1f055f22a6 data
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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 15:45:09 2019
Host name : nazare070.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 2.900
*******************************************************************
*********** 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 1.06395945 Isotope 1
5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.415059 0.000000 1.000000 0.000000
IC 16.415059 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30787.52 MHz ( 1.026961 cm-1)
@ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466
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 0.63 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
-0.213833
Huckel EWMO eigenvalues for symmetry : 2
-0.751617 -0.288283
Huckel EWMO eigenvalues for symmetry : 3
-0.751617 -0.288283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:45:09 2019
Host name : nazare070.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 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.989733451 1.52D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.991689
@ MULPOP B 0.61; F -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.091833920 5.76D-01 -1.02D-01 5 1 1 0
Virial theorem: -V/T = 2.010304
@ MULPOP B 0.31; F -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.105889944 1.87D-01 -1.41D-02 5 1 1 0
Virial theorem: -V/T = 2.001228
@ MULPOP B 0.36; F -0.36;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.108371598 5.14D-02 -2.48D-03 5 1 1 0
Virial theorem: -V/T = 2.003432
@ MULPOP B 0.35; F -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.108833389 1.96D-02 -4.62D-04 5 1 1 0
Virial theorem: -V/T = 2.003289
@ MULPOP B 0.35; F -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.108919377 3.78D-03 -8.60D-05 5 1 1 0
Virial theorem: -V/T = 2.003276
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 7 -124.108921834 4.63D-04 -2.46D-06 5 1 1 0
Virial theorem: -V/T = 2.003296
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 8 -124.108921873 6.65D-05 -3.82D-08 5 1 1 0
Virial theorem: -V/T = 2.003293
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 9 -124.108921873 7.52D-06 -5.01D-10 5 1 1 0
Virial theorem: -V/T = 2.003294
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 10 -124.108921873 7.25D-07 -3.07D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.108921873133 7.25D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.30790953 -7.77012387 -1.57391115 -0.74096019 -0.43960726
0.16518346 0.19695466 0.41200256 0.53100782 0.65504652
0.78242520 1.01030273 1.14457000 1.64976935 1.80982592
1.95863211 2.00143628 2.43215783 2.53982118 2.67853549
3.11688382 3.65710984 4.15895423 5.10469372 5.82159813
2 B1 -0.65089440 0.05399732 0.29218845 0.61974334 1.01533555
1.15348633 1.82029108 1.88643535 2.10639396 2.41994956
3.02674603 4.09737297 7.39100622 7.52439917 9.09328038
9.21386004
3 B2 -0.65089440 0.05399732 0.29218845 0.61974334 1.01533555
1.15348633 1.82029108 1.88643535 2.10639396 2.41994956
3.02674603 4.09737297 7.39100622 7.52439917 9.09328038
9.21386004
4 A2 0.53100782 1.80982592 2.00143628 2.43215783 7.41640531
8.89692016
E(LUMO) : 0.05399732 au (symmetry 3)
- E(HOMO) : -0.43960726 au (symmetry 1)
------------------------------------------
gap : 0.49360458 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.387 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.108921873133
@ Nuclear repulsion: 15.517241379310
@ Electronic energy: -139.626163252443
@ Final gradient norm: 0.000000725468
Date and time (Linux) : Wed Oct 9 15:45:09 2019
Host name : nazare070.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 0.0002 0.9981 -0.0108 0.0137 -0.0060 -0.0012 -0.0013
2 B :s 0.0007 -0.0080 0.1032 -0.4661 -0.8397 -0.1061 0.4180
3 B :s 0.0000 0.0027 -0.0038 -0.0128 -0.0050 0.3452 1.0499
4 B :s -0.0001 -0.0015 -0.0216 0.1576 -0.0822 -1.7629 -4.4490
5 B :pz -0.0005 0.0105 0.1212 -0.2836 0.4842 -0.5832 0.0256
6 B :pz 0.0020 -0.0089 -0.0373 0.0748 -0.0342 0.6265 -0.3925
7 B :pz 0.0005 -0.0033 -0.0360 0.1162 -0.0898 -0.9903 0.5397
8 B :dxx 0.0000 0.0004 -0.0044 0.0054 -0.0064 0.0417 0.1480
9 B :dyy 0.0000 0.0004 -0.0044 0.0054 -0.0064 0.0417 0.1480
10 B :dzz 0.0000 0.0008 0.0108 -0.0228 0.0137 0.0535 0.1290
11 B :dxx -0.0000 0.0015 -0.0060 -0.0023 -0.0029 0.2492 0.7886
12 B :dyy -0.0000 0.0015 -0.0060 -0.0023 -0.0029 0.2492 0.7886
13 B :dzz 0.0005 0.0008 0.0042 -0.0129 0.0156 0.2637 0.8154
14 B :fxxz -0.0001 0.0001 -0.0007 0.0004 -0.0013 -0.0479 0.0286
15 B :fyyz -0.0001 0.0001 -0.0007 0.0004 -0.0013 -0.0479 0.0286
16 B :fzzz -0.0001 0.0001 0.0044 -0.0072 0.0012 -0.0471 0.0236
17 F :s 0.9948 0.0002 -0.0065 0.0021 0.0013 0.0096 0.0011
18 F :s -0.0179 0.0015 0.9389 0.1905 0.0667 0.2650 -0.0127
19 F :s 0.0064 -0.0005 0.0031 -0.0020 -0.0013 -0.0965 0.0050
20 F :s -0.0012 0.0023 -0.0168 0.0905 0.0251 0.8408 -0.1125
21 F :pz -0.0016 -0.0010 -0.0476 0.7959 -0.3321 -0.1389 0.1468
22 F :pz 0.0004 0.0003 -0.0138 -0.0012 0.0029 -0.0400 -0.0700
23 F :pz 0.0014 -0.0008 0.0099 -0.0142 -0.0263 -0.0393 0.0954
26 F :dzz 0.0014 -0.0000 0.0017 -0.0029 0.0004 -0.0101 -0.0003
27 F :dxx 0.0028 -0.0002 0.0022 0.0001 -0.0021 -0.0777 -0.0009
28 F :dyy 0.0028 -0.0002 0.0022 0.0001 -0.0021 -0.0777 -0.0009
29 F :dzz 0.0027 -0.0004 0.0069 -0.0143 0.0023 -0.0648 0.0169
Orbital 8 9 10 11 12 13 14
1 B :s -0.0018 -0.0000 -0.2572 -0.4231 0.1359 0.0465 -0.1034
2 B :s -0.2947 -0.0000 -1.3520 -2.5501 0.3929 0.1907 -0.4698
3 B :s -0.2517 0.0000 -0.0462 1.5319 0.2440 0.1274 -0.9989
4 B :s 1.1340 -0.0000 0.4731 -3.3547 -1.3124 0.2300 1.3863
5 B :pz -0.5867 -0.0000 -0.4941 0.0662 0.0048 3.3333 3.8534
6 B :pz -1.1557 0.0000 -1.0853 0.9304 -0.1726 -4.5213 -8.1443
7 B :pz 1.3165 -0.0000 0.1199 0.0539 -0.4947 -0.0741 -1.2215
8 B :dxx -0.0367 0.0240 -0.0152 0.2102 -0.0003 -0.0116 -0.1165
9 B :dyy -0.0367 -0.0240 -0.0152 0.2102 -0.0003 -0.0116 -0.1165
10 B :dzz -0.0203 -0.0000 -0.0006 0.2132 0.1133 0.0919 -0.1651
11 B :dxx -0.3001 -0.5118 0.3277 1.2705 0.3956 0.0369 -0.3752
12 B :dyy -0.3001 0.5118 0.3277 1.2705 0.3956 0.0369 -0.3752
13 B :dzz 0.1560 0.0000 -0.9459 1.8349 -0.2708 0.1795 -1.7653
14 B :fxxz 0.0599 -0.0067 0.0372 -0.0389 0.0261 0.3172 0.2731
15 B :fyyz 0.0599 0.0067 0.0372 -0.0389 0.0261 0.3172 0.2731
16 B :fzzz 0.1062 -0.0000 -0.0278 0.0036 0.0716 0.3771 0.3913
17 F :s 0.0144 -0.0000 -0.0656 0.0423 0.0295 0.0419 -0.2316
18 F :s 0.1569 0.0000 0.0795 0.0444 0.0116 0.4075 -1.0404
19 F :s 0.1056 -0.0000 0.0632 0.0275 -0.2580 0.6642 -0.9034
20 F :s -0.9220 0.0000 1.5890 -1.4622 1.5361 -3.6417 8.3750
21 F :pz -0.4781 -0.0000 -0.1130 -0.0262 -0.2977 0.1078 -0.0372
22 F :pz 0.0728 0.0000 0.2176 -0.0674 -1.1067 -0.2073 0.6403
23 F :pz 0.0084 -0.0000 -1.3275 0.8054 1.4102 0.5801 -2.7990
24 F :dxx 0.0092 -0.0015 0.0174 -0.0027 -0.0297 0.0537 -0.0535
25 F :dyy 0.0092 0.0015 0.0174 -0.0027 -0.0297 0.0537 -0.0535
26 F :dzz 0.0081 0.0000 0.0034 0.0005 -0.0205 0.0642 -0.0639
27 F :dxx 0.0937 -0.0080 0.0151 0.0483 -0.1813 0.4825 -0.7025
28 F :dyy 0.0937 0.0080 0.0151 0.0483 -0.1813 0.4825 -0.7025
29 F :dzz 0.0444 -0.0000 0.0551 -0.0019 -0.1888 0.5217 -0.7840
30 F :fxxz -0.0057 0.0003 -0.0145 0.0009 0.0720 0.0139 -0.0310
31 F :fyyz -0.0057 -0.0003 -0.0145 0.0009 0.0720 0.0139 -0.0310
32 F :fzzz -0.0038 -0.0000 -0.0157 0.0042 0.0747 0.0159 -0.0328
Orbital 15
8 B :dxx -0.0512
9 B :dyy 0.0512
11 B :dxx 0.0568
12 B :dyy -0.0568
14 B :fxxz -0.4372
15 B :fyyz 0.4372
27 F :dxx -0.1791
28 F :dyy 0.1791
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1485 -0.7835 -0.2466 -0.1347 0.0626 -4.6412 -0.0780
2 B :px 0.0263 0.2649 -1.7970 0.1275 -0.2626 7.0196 -0.1664
3 B :px 0.0158 -0.4642 1.4119 -0.0935 -0.3817 0.6291 0.0509
4 B :dxz -0.0183 -0.0010 -0.0136 0.0503 -0.0421 -0.0175 0.6687
5 B :dxz -0.0285 0.0118 0.0190 -1.1624 -0.5925 0.1104 -0.4526
6 B :fxxx -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
7 B :fxyy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
8 B :fxzz -0.0108 -0.0173 0.1199 -0.0191 -0.0508 -0.5040 0.3851
9 F :px -0.9300 0.2640 0.0320 0.2662 -0.2278 -0.0402 -0.2925
10 F :px -0.0019 -0.0550 0.0363 0.1312 -1.3719 0.0127 0.0612
11 F :px -0.0281 0.1082 -0.0342 0.1972 1.8748 -0.1398 0.2414
13 F :dxz 0.0155 0.0068 0.0154 -0.0113 0.0348 -0.0134 -0.3689
14 F :fxxx 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
15 F :fxyy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
16 F :fxzz -0.0018 0.0039 -0.0044 -0.0089 0.0944 -0.0004 -0.0035
Orbital 8 9 10 11
1 B :px 0.0000 0.1657 0.3362 -0.3751
2 B :px -0.0000 0.0012 -5.5205 0.2680
3 B :px 0.0000 -0.1722 0.6145 0.2297
4 B :dxz -0.0000 0.9636 0.0185 0.2931
5 B :dxz 0.0000 -0.7313 -0.1185 0.4287
6 B :fxxx 0.2041 0.0727 0.8701 -0.0623
7 B :fxyy -0.6123 0.0727 0.8701 -0.0623
8 B :fxzz 0.0000 -0.4635 0.7427 0.5695
9 F :px 0.0000 -0.0391 -0.0298 -0.2778
10 F :px -0.0000 0.1546 0.0091 0.4866
11 F :px 0.0000 0.4103 0.1842 -0.6632
12 F :dxz -0.0000 0.0155 -0.0032 0.0017
13 F :dxz 0.0000 0.0493 -0.0597 1.1338
14 F :fxxx 0.0008 -0.0165 -0.0006 -0.0366
15 F :fxyy -0.0025 -0.0165 -0.0006 -0.0366
16 F :fxzz 0.0000 0.0003 -0.0005 -0.0235
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1485 -0.7835 -0.2466 -0.1347 0.0626 -4.6412 -0.0780
2 B :py 0.0263 0.2649 -1.7970 0.1275 -0.2626 7.0196 -0.1664
3 B :py 0.0158 -0.4642 1.4119 -0.0935 -0.3817 0.6291 0.0509
4 B :dyz -0.0183 -0.0010 -0.0136 0.0503 -0.0421 -0.0175 0.6687
5 B :dyz -0.0285 0.0118 0.0190 -1.1624 -0.5925 0.1104 -0.4526
6 B :fxxy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
7 B :fyyy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
8 B :fyzz -0.0108 -0.0173 0.1199 -0.0191 -0.0508 -0.5040 0.3851
9 F :py -0.9300 0.2640 0.0320 0.2662 -0.2278 -0.0402 -0.2925
10 F :py -0.0019 -0.0550 0.0363 0.1312 -1.3719 0.0127 0.0612
11 F :py -0.0281 0.1082 -0.0342 0.1972 1.8748 -0.1398 0.2414
13 F :dyz 0.0155 0.0068 0.0154 -0.0113 0.0348 -0.0134 -0.3689
14 F :fxxy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
15 F :fyyy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
16 F :fyzz -0.0018 0.0039 -0.0044 -0.0089 0.0944 -0.0004 -0.0035
Orbital 8 9 10 11
1 B :py 0.0000 0.1657 0.3362 -0.3751
2 B :py 0.0000 0.0012 -5.5205 0.2680
3 B :py 0.0000 -0.1722 0.6145 0.2297
4 B :dyz -0.0000 0.9636 0.0185 0.2931
5 B :dyz 0.0000 -0.7313 -0.1185 0.4287
6 B :fxxy -0.6123 0.0727 0.8701 -0.0623
7 B :fyyy 0.2041 0.0727 0.8701 -0.0623
8 B :fyzz -0.0000 -0.4635 0.7427 0.5695
9 F :py -0.0000 -0.0391 -0.0298 -0.2778
10 F :py 0.0000 0.1546 0.0091 0.4866
11 F :py -0.0000 0.4103 0.1842 -0.6632
12 F :dyz -0.0000 0.0155 -0.0032 0.0017
13 F :dyz 0.0000 0.0493 -0.0597 1.1338
14 F :fxxy -0.0025 -0.0165 -0.0006 -0.0366
15 F :fyyy 0.0008 -0.0165 -0.0006 -0.0366
16 F :fyzz 0.0000 0.0003 -0.0005 -0.0235
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0481 -0.1024 -1.1923 0.0469 0.0164 -0.0058
2 B :dxy -1.0236 0.1136 0.6101 -0.1399 0.0173 0.0489
3 B :fxyz -0.0133 -0.8743 0.0590 -0.5079 0.0905 0.0730
4 F :dxy -0.0029 0.0055 0.0006 -0.0069 -0.0402 1.1619
5 F :dxy -0.0160 -0.3583 0.0445 0.9587 0.0038 -0.5970
6 F :fxyz 0.0006 0.0106 0.0052 0.0044 1.0027 0.0413
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 15:45:09 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.4674720635904066
Iter. 1: Coupled cluster CC2 energy : -124.4670191264225849
Iter. 2: Coupled cluster CC2 energy : -124.4730180288191548
Iter. 3: Coupled cluster CC2 energy : -124.4760570408388105
Iter. 4: Coupled cluster CC2 energy : -124.4762328663437643
Iter. 5: Coupled cluster CC2 energy : -124.4762499324684342
Iter. 6: Coupled cluster CC2 energy : -124.4762928150716874
Iter. 7: Coupled cluster CC2 energy : -124.4762993294082065
Iter. 8: Coupled cluster CC2 energy : -124.4762961106046220
Iter. 9: Coupled cluster CC2 energy : -124.4762959906969542
Iter. 10: Coupled cluster CC2 energy : -124.4762960320847469
Iter. 11: Coupled cluster CC2 energy : -124.4762959781748322
Iter. 12: Coupled cluster CC2 energy : -124.4762959629829311
Iter. 13: Coupled cluster CC2 energy : -124.4762959473932966
Iter. 14: Coupled cluster CC2 energy : -124.4762959407219398
CC2 energy converged to within 0.10D-07 is -124.476295940722
Final 2-norm of the CC vector function: 5.86790328D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1089218731
Total MP2 energy: -124.4674720636
Total CC2 energy: -124.4762959407
+--------------------------------------------+
! 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.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065031144 8.3403740078
2 0.3153207895 8.5803151535
3 0.3735415741 10.1645832921
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.169792826309930
@@ 1 2 -124.160975151185639
@@ 1 3 -124.102754366589593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4935 %
Double Excitation Contribution : 7.5065 %
||T1||/||T2|| : 3.5102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.655491 |
| 3 3 | 1 1 | 151 | | -0.655504 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 136 84 | 9264 | -0.058523 |
| 3 1 3 1 | 1 3 1 4 | 151 84 | 11409 | 0.058524 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.093595 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.093598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9401
Printed all single excitations greater than 0.192347
Printed all double excitations greater than 0.054796
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0212 %
Double Excitation Contribution : 8.9788 %
||T1||/||T2|| : 3.1839
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 | | 0.336937 |
| 2 2 | 1 1 | 136 | | 0.596987 |
| 3 3 | 1 1 | 151 | | 0.596913 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.087229 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.146447 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.087220 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.190810
Printed all double excitations greater than 0.059929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1646 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2738 %
Double Excitation Contribution : 4.7262 %
||T1||/||T2|| : 4.4898
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 | | 0.812249 |
| 1 1 | 2 5 | 110 | | -0.309867 |
| 2 2 | 1 1 | 136 | | -0.279315 |
| 3 3 | 1 1 | 151 | | -0.279299 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.045436 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | 0.043785 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.073528 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.043783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.195217
Printed all double excitations greater than 0.043480
--------------------------
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.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2901451375 7.8952508142
2 0.2954599148 8.0398732609
3 0.3014481673 8.2028219009
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.186150803185697
@@ 1 2 -124.180836025900376
@@ 1 3 -124.174847773380378
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2462 %
Double Excitation Contribution (+/-): 0.8387 % / 0.9151 %
||T1||/||T2|| : 7.4847
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 | | 0.593401 |
| 1 1 | 3 5 | 111 | | 0.294009 |
| 2 2 | 1 1 | 136 | | 0.498404 |
| 3 3 | 1 1 | 151 | | 0.498398 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.052561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.198238
Printed all double excitations greater than 0.026486
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0751 %
Double Excitation Contribution (+/-): 0.9159 % / 1.0090 %
||T1||/||T2|| : 7.1380
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 | | 0.557901 |
| 1 1 | 3 5 | 111 | | 0.277199 |
| 2 2 | 1 1 | 136 | | -0.520382 |
| 3 3 | 1 1 | 151 | | -0.520383 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | 0.055251 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9658
Printed all single excitations greater than 0.198066
Printed all double excitations greater than 0.027748
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0923 %
Double Excitation Contribution (+/-): 0.8436 % / 2.0640 %
||T1||/||T2|| : 5.7786
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.670774 |
| 3 3 | 1 1 | 151 | | -0.670727 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.079538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034104
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195134641 5.9732652111
2 0.4279528797 11.6451902324
3 0.4450221950 12.1096699292
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.256782476612969
@@ 2 2 -124.048343061054808
@@ 2 3 -124.031273745754120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4126 %
Double Excitation Contribution : 3.5874 %
||T1||/||T2|| : 5.1841
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 | | 0.932813 |
| 2 1 | 2 5 | 62 | | 0.227841 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.041653 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.052765 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.045586 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042785 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045918 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.039646 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.044125 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5043 %
Double Excitation Contribution : 7.4957 %
||T1||/||T2|| : 3.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.337229 |
| 2 1 | 1 4 | 46 | | 0.837008 |
| 2 1 | 2 4 | 47 | | 0.214254 |
| 2 1 | 1 5 | 61 | | 0.197018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066505 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.078608 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.075431 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.072843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192358
Printed all double excitations greater than 0.054757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0646 %
Double Excitation Contribution : 6.9354 %
||T1||/||T2|| : 3.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.844860 |
| 1 2 | 3 1 | 78 | | 0.205816 |
| 2 1 | 1 4 | 46 | | 0.224751 |
| 2 1 | 2 5 | 62 | | -0.289508 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | -0.061784 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.059051 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.108554 |
| 1 1 2 1 | 19 8 1 5 | 94 116 | 12514 | 0.060750 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.089769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052670
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1126257065 3.0647013725
2 0.3895524493 10.6002613672
3 0.4272417527 11.6258394845
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.363670234184255
@@ 2 2 -124.086743491444395
@@ 2 3 -124.049054187975244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6207 %
Double Excitation Contribution (+/-): 0.0901 % / 0.2892 %
||T1||/||T2|| : 16.2059
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 | | 0.931805 |
| 2 1 | 2 5 | 62 | | 0.344689 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.013016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5073 %
Double Excitation Contribution (+/-): 0.7336 % / 1.7591 %
||T1||/||T2|| : 6.2544
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 | | 0.909917 |
| 2 1 | 2 4 | 47 | | 0.279879 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033494 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045539 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.042408 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045402 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.032210 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6858 %
Double Excitation Contribution (+/-): 0.6635 % / 1.6507 %
||T1||/||T2|| : 6.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.929705 |
| 1 2 | 3 1 | 78 | | -0.263982 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 9 8 3 5 | 39 116 | (-) 12459 | -0.033186 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.053849 |
| 1 1 2 1 | 19 8 1 5 | 94 116 | (-) 12514 | 0.031914 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | 0.041780 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.048130 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2195134641 5.9732652111
2 0.4279528797 11.6451902324
3 0.4450221950 12.1096699292
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.256782476612969
@@ 3 2 -124.048343061054808
@@ 3 3 -124.031273745754120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4126 %
Double Excitation Contribution : 3.5874 %
||T1||/||T2|| : 5.1841
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 | | 0.932813 |
| 3 1 | 2 5 | 62 | | 0.227841 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.041653 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.045586 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.052765 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.042785 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.045918 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.044125 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.039646 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.044125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.196380
Printed all double excitations greater than 0.037881
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5043 %
Double Excitation Contribution : 7.4957 %
||T1||/||T2|| : 3.5130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.337229 |
| 3 1 | 1 4 | 46 | | 0.837008 |
| 3 1 | 2 4 | 47 | | 0.214254 |
| 3 1 | 1 5 | 61 | | 0.197018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | -0.066505 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.075431 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.078608 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.072843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.192358
Printed all double excitations greater than 0.054757
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0646 %
Double Excitation Contribution : 6.9354 %
||T1||/||T2|| : 3.6632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.844860 |
| 1 3 | 3 1 | 84 | | 0.205816 |
| 3 1 | 1 4 | 46 | | 0.224751 |
| 3 1 | 2 5 | 62 | | -0.289508 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | -0.061784 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.089769 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.108554 |
| 3 1 1 1 | 4 18 2 5 | 19 126 | 13519 | 0.060750 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.059051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.192940
Printed all double excitations greater than 0.052670
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1126257065 3.0647013725
2 0.3895524493 10.6002613672
3 0.4272417527 11.6258394845
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.363670234184255
@@ 3 2 -124.086743491444381
@@ 3 3 -124.049054187975244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0647 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6207 %
Double Excitation Contribution (+/-): 0.0901 % / 0.2892 %
||T1||/||T2|| : 16.2059
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 | | 0.931805 |
| 3 1 | 2 5 | 62 | | 0.344689 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.013016 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9936
Printed all single excitations greater than 0.199620
Printed all double excitations greater than 0.012318
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6003 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5073 %
Double Excitation Contribution (+/-): 0.7336 % / 1.7591 %
||T1||/||T2|| : 6.2544
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 | | 0.909917 |
| 3 1 | 2 4 | 47 | | 0.279879 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | 0.033494 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.045402 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.045539 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.032210 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.042408 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.197492
Printed all double excitations greater than 0.031576
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6258 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6858 %
Double Excitation Contribution (+/-): 0.6635 % / 1.6507 %
||T1||/||T2|| : 6.4971
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.929705 |
| 1 3 | 3 1 | 84 | | -0.263982 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 17 4 5 | 57 125 | (-) 13449 | -0.033186 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.048130 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.053849 |
| 3 1 1 1 | 4 18 2 5 | 19 126 | (-) 13519 | 0.031914 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | -0.041780 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9711
Printed all single excitations greater than 0.197672
Printed all double excitations greater than 0.030425
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3065039909 8.3403978587
2 0.3076879596 8.3726152851
3 0.5836493734 15.8819073444
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.169791949807120
@@ 4 2 -124.168607981135779
@@ 4 3 -123.892646567286860
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8237 %
Double Excitation Contribution : 9.1763 %
||T1||/||T2|| : 3.1460
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 | | 0.649647 |
| 3 2 | 1 1 | 31 | | 0.649460 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.088985 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.089009 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.096510 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.096487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9372
Printed all single excitations greater than 0.190603
Printed all double excitations greater than 0.060585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4643 %
Double Excitation Contribution : 8.5357 %
||T1||/||T2|| : 3.2735
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 | | -0.651731 |
| 3 2 | 1 1 | 31 | | 0.652005 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.085544 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.085506 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.085504 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.085546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.191274
Printed all double excitations greater than 0.058432
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8819 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7868 %
Double Excitation Contribution : 9.2132 %
||T1||/||T2|| : 3.1391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.647824 |
| 3 2 | 2 1 | 32 | | 0.647505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.093976 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.093932 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.085550 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.085588 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.190564
Printed all double excitations greater than 0.060706
*******************************************************************************
--------------------------
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. 31
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 32
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3014484352 8.2028291907
2 0.3071460161 8.3578682533
3 0.5845522993 15.9064772073
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.174847505485360
@@ 4 2 -124.169149924597178
@@ 4 3 -123.891743641414450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2028 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0923 %
Double Excitation Contribution (+/-): 0.8437 % / 2.0640 %
||T1||/||T2|| : 5.7786
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 | | 0.670764 |
| 3 2 | 1 1 | 31 | | 0.670743 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.037830 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.037831 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.041708 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.041706 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9519
Printed all single excitations greater than 0.197071
Printed all double excitations greater than 0.034104
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3579 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8475 %
Double Excitation Contribution (+/-): 0.8703 % / 2.2823 %
||T1||/||T2|| : 5.5426
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 | | -0.671007 |
| 3 2 | 1 1 | 31 | | 0.671015 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.040103 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.040103 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.047867 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.047867 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9531
Printed all single excitations greater than 0.196822
Printed all double excitations greater than 0.035511
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5290 %
Double Excitation Contribution (+/-): 1.1019 % / 2.3692 %
||T1||/||T2|| : 5.2735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 47 | | 0.668796 |
| 3 2 | 2 1 | 32 | | 0.669202 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.037463 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.047865 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.047896 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.043563 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.037439 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.043534 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.196498
Printed all double excitations greater than 0.037262
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 : -124.4762959407219398
Iter. 1: Coupled cluster CCSD energy : -124.4669308536283268
Iter. 2: Coupled cluster CCSD energy : -124.4755439139647706
Iter. 3: Coupled cluster CCSD energy : -124.4800658496457402
Iter. 4: Coupled cluster CCSD energy : -124.4794125279637740
Iter. 5: Coupled cluster CCSD energy : -124.4794913725981615
Iter. 6: Coupled cluster CCSD energy : -124.4794127614506465
Iter. 7: Coupled cluster CCSD energy : -124.4793942889205027
Iter. 8: Coupled cluster CCSD energy : -124.4793911257990118
Iter. 9: Coupled cluster CCSD energy : -124.4793916581346451
Iter. 10: Coupled cluster CCSD energy : -124.4793907811304621
Iter. 11: Coupled cluster CCSD energy : -124.4793909087050992
Iter. 12: Coupled cluster CCSD energy : -124.4793908115557457
Iter. 13: Coupled cluster CCSD energy : -124.4793908114561845
CCSD energy converged to within 0.10D-07 is -124.479390811456
Final 2-norm of the CC vector function: 1.03147264D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4762959407
Total CCSD energy: -124.4793908115
+--------------------------------------------+
! 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 0.3258521717 8.8668886393
2 0.3465094109 9.4290007131
3 0.3896634426 10.6032816501
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.153538639774538
@@ 1 2 -124.132881400527737
@@ 1 3 -124.089727368823475
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8669 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1673 %
Double Excitation Contribution : 8.8327 %
||T1||/||T2|| : 3.2127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.649811 |
| 3 3 | 1 1 | 151 | | -0.649811 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.063183 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.063183 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.078167 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.078167 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.190963
Printed all double excitations greater than 0.059440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8332 %
Double Excitation Contribution : 6.1668 %
||T1||/||T2|| : 3.9008
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 | | 0.640063 |
| 1 1 | 3 5 | 111 | | 0.206282 |
| 2 2 | 1 1 | 136 | | 0.461195 |
| 3 3 | 1 1 | 151 | | 0.461195 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.053706 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.051228 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.051228 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.064905 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9434
Printed all single excitations greater than 0.193735
Printed all double excitations greater than 0.049666
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6033 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.0633 %
Double Excitation Contribution : 10.9367 %
||T1||/||T2|| : 2.8537
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 | | 0.498239 |
| 1 1 | 2 5 | 110 | | -0.389139 |
| 2 2 | 1 1 | 136 | | -0.464349 |
| 3 3 | 1 1 | 151 | | -0.464349 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.114909 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.109641 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.114909 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.109641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9388
Printed all single excitations greater than 0.188747
Printed all double excitations greater than 0.066141
--------------------------
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 0.2990829218 8.1384602944
2 0.3096832059 8.4269086999
3 0.3208148664 8.7298165893
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.180307889705986
@@ 1 2 -124.169707605528970
@@ 1 3 -124.158575945078923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0209 %
Double Excitation Contribution (+/-): 0.2064 % / 0.7727 %
||T1||/||T2|| : 10.0565
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 | | 0.875800 |
| 1 1 | 3 5 | 111 | | 0.439602 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.022773 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.024047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9805
Printed all single excitations greater than 0.199018
Printed all double excitations greater than 0.019790
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6790 %
Double Excitation Contribution (+/-): 0.9348 % / 1.3862 %
||T1||/||T2|| : 6.4873
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.667830 |
| 3 3 | 1 1 | 151 | | 0.667830 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.042025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9454
Printed all single excitations greater than 0.197665
Printed all double excitations greater than 0.030470
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5563 %
Double Excitation Contribution (+/-): 0.6729 % / 1.7708 %
||T1||/||T2|| : 6.3184
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.671385 |
| 3 3 | 1 1 | 151 | | -0.671384 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.050402 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9508
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.031265
*******************************************************************************
--------------------------
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 0.2216283418 6.0308139604
2 0.4352601480 11.8440311183
3 0.4519410468 12.2979414648
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.257762469661301
@@ 2 2 -124.044130663465424
@@ 2 3 -124.027449764652886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2805 %
Double Excitation Contribution : 5.7195 %
||T1||/||T2|| : 4.0601
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 | | 0.923115 |
| 2 1 | 2 5 | 62 | | 0.234241 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087061 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.089420 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.048759 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.063605 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7744 %
Double Excitation Contribution : 11.2256 %
||T1||/||T2|| : 2.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.351248 |
| 2 1 | 1 4 | 46 | | 0.803460 |
| 2 1 | 2 4 | 47 | | 0.207303 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.121235 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.100105 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.074773 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.121962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.188440
Printed all double excitations greater than 0.067009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3630 %
Double Excitation Contribution : 8.6370 %
||T1||/||T2|| : 3.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.722463 |
| 1 2 | 3 1 | 78 | | 0.229554 |
| 2 1 | 1 5 | 61 | | 0.195501 |
| 2 1 | 2 5 | 62 | | -0.519460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.142566 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060258 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.061584 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.073612 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.066748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191168
Printed all double excitations greater than 0.058778
*******************************************************************************
--------------------------
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 0.1201439683 3.2692836806
2 0.3989928830 10.8571486360
3 0.4334146142 11.7938115900
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.359246843203863
@@ 2 2 -124.080397928470120
@@ 2 3 -124.045976197227574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4409 %
Double Excitation Contribution (+/-): 0.0815 % / 0.4776 %
||T1||/||T2|| : 13.3362
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 | | 0.930793 |
| 2 1 | 2 5 | 62 | | 0.344725 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021589 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3791 %
Double Excitation Contribution (+/-): 0.5283 % / 2.0926 %
||T1||/||T2|| : 6.0955
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 | | 0.902545 |
| 2 1 | 2 4 | 47 | | 0.283421 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.033811 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.039179 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.047164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7868 %
Double Excitation Contribution (+/-): 0.3779 % / 1.8353 %
||T1||/||T2|| : 6.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.903915 |
| 1 2 | 3 1 | 78 | | -0.314645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.033063 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.041117 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | -0.039140 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | -0.031881 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
*******************************************************************************
--------------------------
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 0.2216283418 6.0308139604
2 0.4352601480 11.8440311183
3 0.4519410468 12.2979414648
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.257762469661301
@@ 3 2 -124.044130663465424
@@ 3 3 -124.027449764652886
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2805 %
Double Excitation Contribution : 5.7195 %
||T1||/||T2|| : 4.0601
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 | | 0.923115 |
| 3 1 | 2 5 | 62 | | 0.234241 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.087061 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.089420 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063605 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.048759 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.063605 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9659
Printed all single excitations greater than 0.194196
Printed all double excitations greater than 0.047831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7744 %
Double Excitation Contribution : 11.2256 %
||T1||/||T2|| : 2.8122
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.351248 |
| 3 1 | 1 4 | 46 | | 0.803460 |
| 3 1 | 2 4 | 47 | | 0.207303 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.121235 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.100105 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.121962 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.074773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.188440
Printed all double excitations greater than 0.067009
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3630 %
Double Excitation Contribution : 8.6370 %
||T1||/||T2|| : 3.2524
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.722463 |
| 1 3 | 3 1 | 84 | | 0.229554 |
| 3 1 | 1 5 | 61 | | 0.195501 |
| 3 1 | 2 5 | 62 | | -0.519460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.142566 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | 0.060258 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.066748 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.061584 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.073612 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9593
Printed all single excitations greater than 0.191168
Printed all double excitations greater than 0.058778
*******************************************************************************
--------------------------
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 0.1201439683 3.2692836806
2 0.3989928830 10.8571486360
3 0.4334146142 11.7938115900
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.359246843203877
@@ 3 2 -124.080397928470120
@@ 3 3 -124.045976197227560
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4409 %
Double Excitation Contribution (+/-): 0.0815 % / 0.4776 %
||T1||/||T2|| : 13.3362
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 | | 0.930793 |
| 3 1 | 2 5 | 62 | | 0.344725 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021589 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.023669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.199440
Printed all double excitations greater than 0.014955
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8571 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3791 %
Double Excitation Contribution (+/-): 0.5283 % / 2.0926 %
||T1||/||T2|| : 6.0955
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 | | 0.902545 |
| 3 1 | 2 4 | 47 | | 0.283421 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.033811 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.039179 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.047164 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9486
Printed all single excitations greater than 0.197362
Printed all double excitations greater than 0.032378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7938 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7868 %
Double Excitation Contribution (+/-): 0.3779 % / 1.8353 %
||T1||/||T2|| : 6.6471
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.903915 |
| 1 3 | 3 1 | 84 | | -0.314645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | -0.031881 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | -0.039140 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.033063 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.041117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197774
Printed all double excitations greater than 0.029754
*******************************************************************************
--------------------------
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 0.3258499381 8.8668278593
2 0.3298065209 8.9744919560
3 0.4227757488 11.5043133355
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.153540873398654
@@ 4 2 -124.149584290527073
@@ 4 3 -124.056615062647296
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8668 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3245 %
Double Excitation Contribution : 10.6755 %
||T1||/||T2|| : 2.8926
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 | | 0.643213 |
| 3 2 | 1 1 | 31 | | 0.643213 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.154812 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.066184 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.066184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.189023
Printed all double excitations greater than 0.065347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8909 %
Double Excitation Contribution : 7.1091 %
||T1||/||T2|| : 3.6148
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 | | -0.656607 |
| 3 2 | 1 1 | 31 | | 0.656607 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.054886 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.056842 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.056842 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.056842 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.054886 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.056842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9387
Printed all single excitations greater than 0.192760
Printed all double excitations greater than 0.053326
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5043 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4239 %
Double Excitation Contribution : 88.5761 %
||T1||/||T2|| : 0.3591
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 | | 0.127841 |
| 3 2 | 1 1 | 31 | | 0.127841 |
| 4 1 | 1 5 | 25 | | 0.275963 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.831124 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.283031 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.283031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.067599
Printed all double excitations greater than 0.188230
*******************************************************************************
--------------------------
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 0.3208151113 8.7298232527
2 0.3244976167 8.8300293242
3 0.4042500851 11.0002043818
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.158575700203741
@@ 4 2 -124.154893194719591
@@ 4 3 -124.075140726385840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7298 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5563 %
Double Excitation Contribution (+/-): 0.6728 % / 1.7708 %
||T1||/||T2|| : 6.3184
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 | | 0.671387 |
| 3 2 | 1 1 | 31 | | 0.671387 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 5 | 76 61 | (-) 6556 | -0.009401 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.010799 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.014509 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | 0.006294 |
| 1 2 3 1 | 7 1 1 3 | 88 31 | (-) 3328 | 0.007095 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.007425 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.015064 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | -0.006375 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.015064 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | 0.006375 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.007425 |
| 3 1 1 2 | 1 7 5 1 | 61 82 | (-) 8809 | 0.009401 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | 0.010799 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | 0.014509 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | 0.006294 |
| 3 1 1 2 | 1 19 3 1 | 31 94 | (-) 10075 | 0.007095 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | -0.007771 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | -0.009273 |
| 4 1 1 1 | 3 3 5 4 | 27 84 | (-) 16671 | -0.006754 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.008990 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.029102 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.028544 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.029319 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | -0.027692 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | -0.009984 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | -0.011726 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | 0.008374 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | -0.011606 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.022633 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | -0.010389 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | 0.014286 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.012379 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.015607 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.009047 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.009163 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | 0.006754 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.012011 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | 0.008489 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | -0.006745 |
| 4 1 1 1 | 3 7 2 4 | 9 88 | (-) 16893 | 0.008496 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (+) 19172 | 0.007476 |
| 4 1 1 1 | 2 18 2 5 | 8 126 | (-) 19172 | -0.010415 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.015639 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.021823 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.011052 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.014046 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.022633 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | 0.014286 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.015607 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.027768 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.006342 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | 0.017564 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.021270 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.009047 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.009163 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | 0.006754 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.012011 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | 0.008489 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | -0.006745 |
| 4 1 1 1 | 6 21 4 5 | 24 129 | (-) 19368 | 0.008496 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.007415 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.012379 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | -0.007771 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.008739 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.007415 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | -0.009273 |
| 3 1 2 1 | 12 17 1 5 | 42 125 | (-) 19146 | -0.006754 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.008990 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.029102 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.028544 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | 0.029319 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.027692 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.009984 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | -0.011726 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | 0.008374 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | -0.011606 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | 0.010389 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (+) 16697 | 0.007476 |
| 2 1 3 1 | 8 3 1 4 | 53 84 | (-) 16697 | -0.010415 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.015639 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.021823 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.011052 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.014046 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.027768 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.006342 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | 0.017564 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.021270 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.006806 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.008739 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.006806 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.197541
Printed all double excitations greater than 0.006253
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1261 %
Double Excitation Contribution (+/-): 0.7047 % / 3.1692 %
||T1||/||T2|| : 4.9814
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.667864 |
| 3 2 | 1 1 | 31 | | 0.667864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.095175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9493
Printed all single excitations greater than 0.196088
Printed all double excitations greater than 0.039364
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.0002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 18.5245 %
Double Excitation Contribution (+/-): 1.9815 % / 79.4940 %
||T1||/||T2|| : 0.4768
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 | | -0.293950 |
| 3 2 | 1 1 | 31 | | 0.293950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.778995 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.281386 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.281386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.086080
Printed all double excitations greater than 0.180528
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 : -124.4793908114561845
Iter. 1: Coupled cluster CC3 energy : -124.4943069153297586
Iter. 2: Coupled cluster CC3 energy : -124.4935035820289215
Iter. 3: Coupled cluster CC3 energy : -124.4943708153945892
Iter. 4: Coupled cluster CC3 energy : -124.4947249823233903
Iter. 5: Coupled cluster CC3 energy : -124.4946980268173320
Iter. 6: Coupled cluster CC3 energy : -124.4946794112762092
Iter. 7: Coupled cluster CC3 energy : -124.4946852443003280
Iter. 8: Coupled cluster CC3 energy : -124.4946839711071078
Iter. 9: Coupled cluster CC3 energy : -124.4946839931651681
Iter. 10: Coupled cluster CC3 energy : -124.4946840131098753
Iter. 11: Coupled cluster CC3 energy : -124.4946839713806241
Iter. 12: Coupled cluster CC3 energy : -124.4946839586434919
Iter. 13: Coupled cluster CC3 energy : -124.4946839498844895
CC3 energy converged to within 0.10D-07 is -124.494683949884
Final 2-norm of the CC vector function: 9.10192425D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4793908115
Total CC3 energy: -124.4946839499
+--------------------------------------------+
! 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= 0.389663
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122280769 8.4961581630
2 0.3284653577 8.9379970494
3 0.3768291738 10.2540434291
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.182455872934554
@@ 1 2 -124.166218592135849
@@ 1 3 -124.117854776111670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4406 %
Double Excitation Contribution : 14.5594 %
||T1||/||T2|| : 2.4225
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.626067 |
| 3 3 | 1 1 | 151 | | -0.626067 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.081470 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.081470 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.103335 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.103335 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.098086 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.098086 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9153
Printed all single excitations greater than 0.184868
Printed all double excitations greater than 0.076314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9380 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7069 %
Double Excitation Contribution : 12.2931 %
||T1||/||T2|| : 2.6711
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 | | 0.571037 |
| 1 1 | 3 5 | 111 | | 0.189765 |
| 2 2 | 1 1 | 136 | | 0.478811 |
| 3 3 | 1 1 | 151 | | 0.478811 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.082909 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.082909 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.084389 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.148533 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.084389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9331
Printed all single excitations greater than 0.187304
Printed all double excitations greater than 0.070123
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2540 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7082 %
Double Excitation Contribution : 16.2918 %
||T1||/||T2|| : 2.2667
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 | | 0.631893 |
| 1 1 | 2 5 | 110 | | -0.433240 |
| 2 2 | 1 1 | 136 | | -0.318220 |
| 3 3 | 1 1 | 151 | | -0.318220 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.103198 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.155147 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.135751 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.155147 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.135751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.182984
Printed all double excitations greater than 0.080726
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= 0.376829
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312341 8.499224
2 0.328653 8.943096
3 0.376915 10.256384
Converged root to diff. -0.000086 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.117768759982539
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.4877 %
Double Excitation Contribution : 14.5123 %
||T1||/||T2|| : 2.4271
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.626250 |
| 3 3 | 1 1 | 151 | | -0.626250 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.081257 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.081257 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.102960 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.102960 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.097994 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.097994 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9154
Printed all single excitations greater than 0.184919
Printed all double excitations greater than 0.076190
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7781 %
Double Excitation Contribution : 12.2219 %
||T1||/||T2|| : 2.6799
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 | | 0.571408 |
| 1 1 | 3 5 | 111 | | 0.189816 |
| 2 2 | 1 1 | 136 | | 0.478951 |
| 3 3 | 1 1 | 151 | | 0.478951 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.082660 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.082660 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.083978 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.147599 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.083978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.187380
Printed all double excitations greater than 0.069920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2564 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.7378 %
Double Excitation Contribution : 16.2622 %
||T1||/||T2|| : 2.2692
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 | | 0.631003 |
| 1 1 | 2 5 | 110 | | -0.433132 |
| 2 2 | 1 1 | 136 | | -0.319329 |
| 3 3 | 1 1 | 151 | | -0.319329 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | 0.102810 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.155017 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.135690 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.155017 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.135690 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9408
Printed all single excitations greater than 0.183017
Printed all double excitations greater than 0.080653
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= 0.328653
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312760 8.510641
2 0.329329 8.961489
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= 0.329329
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312759 8.510613
2 0.329323 8.961348
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.165360478441784
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5106 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.6844 %
Double Excitation Contribution : 14.3156 %
||T1||/||T2|| : 2.4465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.627056 |
| 3 3 | 1 1 | 151 | | -0.627056 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.080403 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.080403 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.101669 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.101669 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.097168 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.097168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.185132
Printed all double excitations greater than 0.075672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0335 %
Double Excitation Contribution : 11.9665 %
||T1||/||T2|| : 2.7123
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 | | 0.572417 |
| 1 1 | 3 5 | 111 | | 0.190082 |
| 2 2 | 1 1 | 136 | | 0.479588 |
| 3 3 | 1 1 | 151 | | 0.479588 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.081666 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.081666 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.082547 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.144359 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.082547 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9336
Printed all single excitations greater than 0.187652
Printed all double excitations greater than 0.069185
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312759
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312891 8.514202
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312891 8.514197
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.181792960367275
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7385 %
Double Excitation Contribution : 14.2615 %
||T1||/||T2|| : 2.4519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.627272 |
| 3 3 | 1 1 | 151 | | -0.627272 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.080174 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.080174 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.101245 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.101245 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.097051 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.097051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9160
Printed all single excitations greater than 0.185190
Printed all double excitations greater than 0.075529
--------------------------
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= 0.320815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2932684866 7.9802414662
2 0.3017625321 8.2113762007
3 0.3106676736 8.4536974293
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.201415463261043
@@ 1 2 -124.192921417802310
@@ 1 3 -124.184016276235468
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9802 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6003 %
Double Excitation Contribution (+/-): 0.3342 % / 1.0655 %
||T1||/||T2|| : 8.3930
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 | | 0.880130 |
| 1 1 | 3 5 | 111 | | 0.429541 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024169 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025595 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198595
Printed all double excitations greater than 0.023662
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2114 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6843 %
Double Excitation Contribution (+/-): 2.0655 % / 2.2502 %
||T1||/||T2|| : 4.7086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656629 |
| 3 3 | 1 1 | 151 | | 0.656629 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043509 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043509 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.082336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195637
Printed all double excitations greater than 0.041549
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4537 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4100 %
Double Excitation Contribution (+/-): 1.2157 % / 3.3743 %
||T1||/||T2|| : 4.5592
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.661456 |
| 3 3 | 1 1 | 151 | | -0.661456 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.042898 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.042898 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.092466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.195356
Printed all double excitations greater than 0.042848
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= 0.310668
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293315 7.981519
2 0.301803 8.212465
3 0.310720 8.455117
Converged root to diff. -0.000052 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.183964105933626
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6016 %
Double Excitation Contribution (+/-): 0.3338 % / 1.0646 %
||T1||/||T2|| : 8.3970
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 | | 0.880111 |
| 1 1 | 3 5 | 111 | | 0.429545 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024165 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023651
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6980 %
Double Excitation Contribution (+/-): 2.0562 % / 2.2459 %
||T1||/||T2|| : 4.7164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656685 |
| 3 3 | 1 1 | 151 | | 0.656685 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043442 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043442 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.082013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9343
Printed all single excitations greater than 0.195651
Printed all double excitations greater than 0.041483
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4246 %
Double Excitation Contribution (+/-): 1.2123 % / 3.3631 %
||T1||/||T2|| : 4.5668
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.661519 |
| 3 3 | 1 1 | 151 | | -0.661519 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.042842 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.042842 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.092142 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042780
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= 0.301803
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293344 7.982297
2 0.301842 8.213542
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.192841819494078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6018 %
Double Excitation Contribution (+/-): 0.3336 % / 1.0647 %
||T1||/||T2|| : 8.3975
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 | | 0.880121 |
| 1 1 | 3 5 | 111 | | 0.429548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024166 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2135 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7104 %
Double Excitation Contribution (+/-): 2.0479 % / 2.2417 %
||T1||/||T2|| : 4.7236
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.656751 |
| 3 3 | 1 1 | 151 | | 0.656751 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | -0.043369 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.043369 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.081733 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9344
Printed all single excitations greater than 0.195663
Printed all double excitations greater than 0.041423
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293344
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293404 7.983921
Converged root to diff. -0.000060 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.201280260239471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9839 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6050 %
Double Excitation Contribution (+/-): 0.3326 % / 1.0625 %
||T1||/||T2|| : 8.4073
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 | | 0.880106 |
| 1 1 | 3 5 | 111 | | 0.429590 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | -0.024156 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | -0.025583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198600
Printed all double excitations greater than 0.023622
*******************************************************************************
--------------------------
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= 0.451941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2191369738 5.9630203873
2 0.4138329329 11.2609669353
3 0.4451894644 12.1142215625
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.275546976133555
@@ 2 2 -124.080851017006950
@@ 2 3 -124.049494485467662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0613 %
Double Excitation Contribution : 6.9387 %
||T1||/||T2|| : 3.6622
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 | | 0.919441 |
| 2 1 | 2 5 | 62 | | 0.225076 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059309 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093963 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094485 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054933 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065894 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5274 %
Double Excitation Contribution : 26.4726 %
||T1||/||T2|| : 1.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.193407 |
| 2 1 | 1 4 | 46 | | 0.758507 |
| 2 1 | 2 4 | 47 | | 0.203136 |
| 2 1 | 2 5 | 62 | | -0.208853 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138062 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109053 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.169033 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.281947 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.130823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.171496
Printed all double excitations greater than 0.102903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7782 %
Double Excitation Contribution : 15.2218 %
||T1||/||T2|| : 2.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.714611 |
| 1 2 | 3 1 | 78 | | 0.256326 |
| 2 1 | 2 5 | 62 | | -0.474271 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151832 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.096005 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.102314 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.107536 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.089907 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.127464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184150
Printed all double excitations greater than 0.078030
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= 0.445189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219159 5.963622
2 0.413950 11.264154
3 0.445227 12.115233
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.049457333304559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0655 %
Double Excitation Contribution : 6.9345 %
||T1||/||T2|| : 3.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.919455 |
| 2 1 | 2 5 | 62 | | 0.225091 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.059231 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093958 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094487 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054911 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065886 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6183 %
Double Excitation Contribution : 26.3817 %
||T1||/||T2|| : 1.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.193940 |
| 2 1 | 1 4 | 46 | | 0.758934 |
| 2 1 | 2 4 | 47 | | 0.203221 |
| 2 1 | 2 5 | 62 | | -0.208671 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138089 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109126 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.168406 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.281181 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.130466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.171602
Printed all double excitations greater than 0.102726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8213 %
Double Excitation Contribution : 15.1787 %
||T1||/||T2|| : 2.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.714812 |
| 1 2 | 3 1 | 78 | | 0.256267 |
| 2 1 | 2 5 | 62 | | -0.474378 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151813 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | 0.095829 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | 0.102204 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.107366 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.089707 |
| 4 3 1 1 | 1 11 1 4 | 1 56 | 21121 | -0.126895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184197
Printed all double excitations greater than 0.077920
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= 0.413950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219257 5.966297
2 0.414466 11.278185
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= 0.414466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219256 5.966256
2 0.414456 11.277932
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.080227566128215
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0871 %
Double Excitation Contribution : 6.9129 %
||T1||/||T2|| : 3.6696
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 | | 0.919519 |
| 2 1 | 2 5 | 62 | | 0.225253 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.058832 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093878 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094452 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054819 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065858 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192963
Printed all double excitations greater than 0.052585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0256 %
Double Excitation Contribution : 25.9744 %
||T1||/||T2|| : 1.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.196614 |
| 2 1 | 1 4 | 46 | | 0.760570 |
| 2 1 | 2 4 | 47 | | 0.203567 |
| 2 1 | 2 5 | 62 | | -0.208595 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138742 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109684 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.165575 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.277469 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.128474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.172076
Printed all double excitations greater than 0.101930
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219816 5.981485
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219814 5.981451
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.274869666108714
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2036 %
Double Excitation Contribution : 6.7964 %
||T1||/||T2|| : 3.7032
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 | | 0.919839 |
| 2 1 | 2 5 | 62 | | 0.226183 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.056707 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093469 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094237 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | -0.054301 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.065682 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193084
Printed all double excitations greater than 0.052140
*******************************************************************************
--------------------------
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= 0.433415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211554116 3.2968064547
2 0.3848950602 10.4735273636
3 0.4245966096 11.5538614790
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.373528538264338
@@ 2 2 -124.109788889686413
@@ 2 3 -124.070087340250069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2469 %
Double Excitation Contribution (+/-): 0.1180 % / 0.6351 %
||T1||/||T2|| : 11.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.932560 |
| 2 1 | 2 5 | 62 | | 0.337638 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025203 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2710 %
Double Excitation Contribution (+/-): 2.1111 % / 6.6178 %
||T1||/||T2|| : 3.2336
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 | | 0.890856 |
| 2 1 | 2 4 | 47 | | 0.285136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.103467 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.124615 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.061757 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.111451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191072
Printed all double excitations greater than 0.059090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8424 %
Double Excitation Contribution (+/-): 7.6870 % / 20.4705 %
||T1||/||T2|| : 1.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.715081 |
| 1 2 | 3 1 | 78 | | -0.297713 |
| 2 1 | 1 4 | 46 | | -0.192391 |
| 2 1 | 2 5 | 62 | | -0.214295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.236636 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.202657 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.107915 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.290031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.169520
Printed all double excitations greater than 0.106127
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= 0.424597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121165 3.297067
2 0.385032 10.477266
3 0.424900 11.562113
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= 0.424900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121165 3.297062
2 0.385033 10.477271
3 0.424896 11.562015
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.069787718911428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2474 %
Double Excitation Contribution (+/-): 0.1179 % / 0.6347 %
||T1||/||T2|| : 11.4839
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 | | 0.932551 |
| 2 1 | 2 5 | 62 | | 0.337672 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025208 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3810 %
Double Excitation Contribution (+/-): 2.0773 % / 6.5417 %
||T1||/||T2|| : 3.2561
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 | | 0.891305 |
| 2 1 | 2 4 | 47 | | 0.285280 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.102153 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.123331 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.061700 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.110145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191187
Printed all double excitations greater than 0.058716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1847 %
Double Excitation Contribution (+/-): 7.2729 % / 19.5424 %
||T1||/||T2|| : 1.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.728789 |
| 1 2 | 3 1 | 78 | | -0.302261 |
| 2 1 | 1 4 | 46 | | -0.178501 |
| 2 1 | 2 5 | 62 | | -0.205503 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.229650 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.196909 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.106707 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.281712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.171096
Printed all double excitations greater than 0.103567
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= 0.385033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121225 3.298692
2 0.385609 10.492944
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= 0.385609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121224 3.298685
2 0.385610 10.492987
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.109073757160772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2517 %
Double Excitation Contribution (+/-): 0.1170 % / 0.6313 %
||T1||/||T2|| : 11.5165
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 | | 0.932515 |
| 2 1 | 2 5 | 62 | | 0.337822 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025159 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8373 %
Double Excitation Contribution (+/-): 1.9380 % / 6.2247 %
||T1||/||T2|| : 3.3542
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 | | 0.893123 |
| 2 1 | 2 4 | 47 | | 0.285919 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.096581 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.117762 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | -0.057700 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.061466 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.104579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191664
Printed all double excitations greater than 0.057141
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121552 3.307595
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121552 3.307591
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.373132195594593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2742 %
Double Excitation Contribution (+/-): 0.1126 % / 0.6132 %
||T1||/||T2|| : 11.6953
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 | | 0.932292 |
| 2 1 | 2 5 | 62 | | 0.338712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024923 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
*******************************************************************************
--------------------------
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= 0.451941
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2191369738 5.9630203873
2 0.4138329329 11.2609669353
3 0.4451894644 12.1142215625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.275546976133555
@@ 3 2 -124.080851017006935
@@ 3 3 -124.049494485467662
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9630 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0613 %
Double Excitation Contribution : 6.9387 %
||T1||/||T2|| : 3.6622
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 | | 0.919441 |
| 3 1 | 2 5 | 62 | | 0.225076 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059309 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093963 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094485 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065894 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054933 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065894 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192937
Printed all double excitations greater than 0.052683
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2610 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5274 %
Double Excitation Contribution : 26.4726 %
||T1||/||T2|| : 1.6666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.193407 |
| 3 1 | 1 4 | 46 | | 0.758507 |
| 3 1 | 2 4 | 47 | | 0.203136 |
| 3 1 | 2 5 | 62 | | -0.208853 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138062 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109053 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.281947 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.169033 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.130823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.171496
Printed all double excitations greater than 0.102903
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7782 %
Double Excitation Contribution : 15.2218 %
||T1||/||T2|| : 2.3600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.714611 |
| 1 3 | 3 1 | 84 | | 0.256326 |
| 3 1 | 2 5 | 62 | | -0.474271 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151832 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.089907 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.107536 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.096005 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.102314 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.127464 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184150
Printed all double excitations greater than 0.078030
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= 0.445189
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219159 5.963622
2 0.413950 11.264154
3 0.445227 12.115233
Converged root to diff. -0.000037 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.049457333304559
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0655 %
Double Excitation Contribution : 6.9345 %
||T1||/||T2|| : 3.6634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.919455 |
| 3 1 | 2 5 | 62 | | 0.225091 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.059231 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093958 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094487 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065886 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054911 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192941
Printed all double excitations greater than 0.052667
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.6183 %
Double Excitation Contribution : 26.3817 %
||T1||/||T2|| : 1.6705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.193940 |
| 3 1 | 1 4 | 46 | | 0.758934 |
| 3 1 | 2 4 | 47 | | 0.203221 |
| 3 1 | 2 5 | 62 | | -0.208671 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138089 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109126 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.281181 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.168406 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.130466 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9240
Printed all single excitations greater than 0.171602
Printed all double excitations greater than 0.102726
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.8213 %
Double Excitation Contribution : 15.1787 %
||T1||/||T2|| : 2.3639
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.714812 |
| 1 3 | 3 1 | 84 | | 0.256267 |
| 3 1 | 2 5 | 62 | | -0.474378 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.151813 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.089707 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.107366 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | 0.095829 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | 0.102204 |
| 4 1 1 2 | 1 8 1 1 | 1 83 | 22741 | -0.126895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184197
Printed all double excitations greater than 0.077920
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= 0.413950
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219257 5.966297
2 0.414466 11.278185
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= 0.414466
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219256 5.966256
2 0.414456 11.277932
Converged root to diff. 0.000009 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.080227566128201
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9663 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0871 %
Double Excitation Contribution : 6.9129 %
||T1||/||T2|| : 3.6696
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 | | 0.919519 |
| 3 1 | 2 5 | 62 | | 0.225253 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.058832 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093878 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094452 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065858 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054819 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.192963
Printed all double excitations greater than 0.052585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0256 %
Double Excitation Contribution : 25.9744 %
||T1||/||T2|| : 1.6882
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.196614 |
| 3 1 | 1 4 | 46 | | 0.760570 |
| 3 1 | 2 4 | 47 | | 0.203567 |
| 3 1 | 2 5 | 62 | | -0.208595 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.138742 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.109684 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.277469 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.165575 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.128474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9243
Printed all single excitations greater than 0.172076
Printed all double excitations greater than 0.101930
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219256
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219816 5.981485
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.219816
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.219814 5.981451
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.274869666108700
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9815 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2036 %
Double Excitation Contribution : 6.7964 %
||T1||/||T2|| : 3.7032
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 | | 0.919839 |
| 3 1 | 2 5 | 62 | | 0.226183 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.056707 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093469 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.094237 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.065682 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | -0.054301 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.065682 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.193084
Printed all double excitations greater than 0.052140
*******************************************************************************
--------------------------
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= 0.433415
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1211554116 3.2968064547
2 0.3848950602 10.4735273636
3 0.4245966096 11.5538614790
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.373528538264324
@@ 3 2 -124.109788889686413
@@ 3 3 -124.070087340250069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2469 %
Double Excitation Contribution (+/-): 0.1180 % / 0.6351 %
||T1||/||T2|| : 11.4795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.932560 |
| 3 1 | 2 5 | 62 | | 0.337638 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025203 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4735 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2710 %
Double Excitation Contribution (+/-): 2.1111 % / 6.6178 %
||T1||/||T2|| : 3.2336
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 | | 0.890856 |
| 3 1 | 2 4 | 47 | | 0.285136 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.061757 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.124615 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.103467 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.111451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191072
Printed all double excitations greater than 0.059090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5539 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.8424 %
Double Excitation Contribution (+/-): 7.6870 % / 20.4705 %
||T1||/||T2|| : 1.5973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.715081 |
| 1 3 | 3 1 | 84 | | -0.297713 |
| 3 1 | 1 4 | 46 | | -0.192391 |
| 3 1 | 2 5 | 62 | | -0.214295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.107915 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.202657 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.236636 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.290031 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9358
Printed all single excitations greater than 0.169520
Printed all double excitations greater than 0.106127
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= 0.424597
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121165 3.297067
2 0.385032 10.477266
3 0.424900 11.562113
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= 0.424900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121165 3.297062
2 0.385033 10.477271
3 0.424896 11.562015
Converged root to diff. 0.000004 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.069787718911428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2474 %
Double Excitation Contribution (+/-): 0.1179 % / 0.6347 %
||T1||/||T2|| : 11.4839
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 | | 0.932551 |
| 3 1 | 2 5 | 62 | | 0.337672 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025208 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026276 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199246
Printed all double excitations greater than 0.017350
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3810 %
Double Excitation Contribution (+/-): 2.0773 % / 6.5417 %
||T1||/||T2|| : 3.2561
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 | | 0.891305 |
| 3 1 | 2 4 | 47 | | 0.285280 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.061700 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.123331 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.102153 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.110145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191187
Printed all double excitations greater than 0.058716
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.1847 %
Double Excitation Contribution (+/-): 7.2729 % / 19.5424 %
||T1||/||T2|| : 1.6520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.728789 |
| 1 3 | 3 1 | 84 | | -0.302261 |
| 3 1 | 1 4 | 46 | | -0.178501 |
| 3 1 | 2 5 | 62 | | -0.205503 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.106707 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.196909 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.229650 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.281712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9375
Printed all single excitations greater than 0.171096
Printed all double excitations greater than 0.103567
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= 0.385033
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121225 3.298692
2 0.385609 10.492944
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= 0.385609
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121224 3.298685
2 0.385610 10.492987
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.109073757160772
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2517 %
Double Excitation Contribution (+/-): 0.1170 % / 0.6313 %
||T1||/||T2|| : 11.5165
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 | | 0.932515 |
| 3 1 | 2 5 | 62 | | 0.337822 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.025159 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9925
Printed all single excitations greater than 0.199250
Printed all double excitations greater than 0.017301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8373 %
Double Excitation Contribution (+/-): 1.9380 % / 6.2247 %
||T1||/||T2|| : 3.3542
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 | | 0.893123 |
| 3 1 | 2 4 | 47 | | 0.285919 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | -0.057700 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.061466 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.117762 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.096581 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.104579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9595
Printed all single excitations greater than 0.191664
Printed all double excitations greater than 0.057141
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121552 3.307595
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121552
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121552 3.307591
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.373132195594579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2742 %
Double Excitation Contribution (+/-): 0.1126 % / 0.6132 %
||T1||/||T2|| : 11.6953
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 | | 0.932292 |
| 3 1 | 2 5 | 62 | | 0.338712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024923 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.026089 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199273
Printed all double excitations greater than 0.017039
*******************************************************************************
--------------------------
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= 0.422776
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3119205346 8.4877895091
2 0.3166477789 8.6164243721
3 0.3827554339 10.4153051694
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.182763415317879
@@ 4 2 -124.178036170938441
@@ 4 3 -124.111928516017272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4878 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.8784 %
Double Excitation Contribution : 18.1216 %
||T1||/||T2|| : 2.1256
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 | | 0.612809 |
| 3 2 | 1 1 | 31 | | 0.612809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.193263 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.098902 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.098902 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.105467 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.105467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9112
Printed all single excitations greater than 0.180973
Printed all double excitations greater than 0.085139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5222 %
Double Excitation Contribution : 13.4778 %
||T1||/||T2|| : 2.5337
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 | | -0.630866 |
| 3 2 | 1 1 | 31 | | 0.630866 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.083099 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.099737 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.099737 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.099737 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.083099 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.099737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9217
Printed all single excitations greater than 0.186035
Printed all double excitations greater than 0.073424
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9879 %
Double Excitation Contribution : 90.0121 %
||T1||/||T2|| : 0.3331
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 | | 0.147426 |
| 3 2 | 1 1 | 31 | | 0.147426 |
| 4 1 | 1 5 | 25 | | 0.223524 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.842388 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.277786 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.277786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.063207
Printed all double excitations greater than 0.189749
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= 0.382755
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312293 8.497912
2 0.316980 8.625458
3 0.383469 10.434725
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= 0.383469
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312283 8.497660
2 0.316975 8.625324
3 0.383456 10.434382
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.111227455311806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0965 %
Double Excitation Contribution : 17.9035 %
||T1||/||T2|| : 2.1414
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 | | 0.613694 |
| 3 2 | 1 1 | 31 | | 0.613694 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.192068 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.097810 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.097810 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.104393 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.104393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.181214
Printed all double excitations greater than 0.084625
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7093 %
Double Excitation Contribution : 13.2907 %
||T1||/||T2|| : 2.5542
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 | | -0.631615 |
| 3 2 | 1 1 | 31 | | 0.631615 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.082428 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.098500 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.098500 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.098500 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.082428 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.098500 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9221
Printed all single excitations greater than 0.186236
Printed all double excitations greater than 0.072913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4344 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.0125 %
Double Excitation Contribution : 89.9875 %
||T1||/||T2|| : 0.3336
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 | | 0.147245 |
| 3 2 | 1 1 | 31 | | 0.147245 |
| 4 1 | 1 5 | 25 | | 0.224375 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.842406 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.278025 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.278025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9787
Printed all single excitations greater than 0.063285
Printed all double excitations greater than 0.189723
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= 0.316975
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312858 8.513292
2 0.317490 8.639351
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= 0.317490
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312854 8.513200
2 0.317487 8.639266
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.177196739294573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5132 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4403 %
Double Excitation Contribution : 17.5597 %
||T1||/||T2|| : 2.1668
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 | | 0.615089 |
| 3 2 | 1 1 | 31 | | 0.615089 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.190171 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.096099 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.096099 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.102705 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.102705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.181593
Printed all double excitations greater than 0.083809
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9949 %
Double Excitation Contribution : 13.0051 %
||T1||/||T2|| : 2.5864
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 | | -0.632753 |
| 3 2 | 1 1 | 31 | | 0.632753 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | 0.081329 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.096625 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.096625 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.096625 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.081329 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.096625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9227
Printed all single excitations greater than 0.186542
Printed all double excitations greater than 0.072125
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312854
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312892 8.514234
Converged root to diff. -0.000038 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.181791595189893
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5142 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.4570 %
Double Excitation Contribution : 17.5430 %
||T1||/||T2|| : 2.1680
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 | | 0.615155 |
| 3 2 | 1 1 | 31 | | 0.615155 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.190135 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.095995 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.095995 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.102602 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.102602 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9124
Printed all single excitations greater than 0.181612
Printed all double excitations greater than 0.083769
*******************************************************************************
--------------------------
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= 0.404250
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3101388773 8.4393081488
2 0.3106279024 8.4526151987
3 0.3541956657 9.6381543440
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.184545072580718
@@ 4 2 -124.184056047479629
@@ 4 3 -124.140488284215678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2733 %
Double Excitation Contribution (+/-): 1.2458 % / 3.4809 %
||T1||/||T2|| : 4.4896
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 | | 0.660864 |
| 3 2 | 1 1 | 31 | | 0.660864 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.043662 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.044854 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.044854 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.050377 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.043662 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.050377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9415
Printed all single excitations greater than 0.195216
Printed all double excitations greater than 0.043482
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7375 %
Double Excitation Contribution (+/-): 1.4164 % / 6.8461 %
||T1||/||T2|| : 3.3321
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 | | -0.649691 |
| 3 2 | 1 1 | 31 | | 0.649691 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.158257 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.057528 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.057528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.191559
Printed all double excitations greater than 0.057489
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6382 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.1429 %
Double Excitation Contribution (+/-): 3.7099 % / 62.1471 %
||T1||/||T2|| : 0.7200
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 | | -0.396391 |
| 3 2 | 1 1 | 31 | | 0.396391 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.676171 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.240001 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.240001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9416
Printed all single excitations greater than 0.116864
Printed all double excitations greater than 0.162305
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= 0.354196
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310462 8.448088
2 0.311085 8.465050
3 0.355311 9.668513
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= 0.355311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310471 8.448344
2 0.311091 8.465206
3 0.355289 9.667906
Converged root to diff. 0.000022 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.139394923439724
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3568 %
Double Excitation Contribution (+/-): 1.2270 % / 3.4162 %
||T1||/||T2|| : 4.5318
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 | | 0.661228 |
| 3 2 | 1 1 | 31 | | 0.661228 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.043235 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043980 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043980 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.049539 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.043235 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.049539 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9418
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9327 %
Double Excitation Contribution (+/-): 1.3897 % / 6.6776 %
||T1||/||T2|| : 3.3758
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 | | -0.650456 |
| 3 2 | 1 1 | 31 | | 0.650456 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.155529 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.191763
Printed all double excitations greater than 0.056806
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6679 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7038 %
Double Excitation Contribution (+/-): 3.6681 % / 62.6280 %
||T1||/||T2|| : 0.7130
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 | | -0.393906 |
| 3 2 | 1 1 | 31 | | 0.393906 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.679559 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.241374 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.241374 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.116110
Printed all double excitations greater than 0.162845
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= 0.311091
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310725 8.455263
2 0.311452 8.475044
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= 0.311452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310728 8.455343
2 0.311455 8.475118
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.183229067698079
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4244 %
Double Excitation Contribution (+/-): 1.2119 % / 3.3637 %
||T1||/||T2|| : 4.5667
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 | | 0.661523 |
| 3 2 | 1 1 | 31 | | 0.661523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.042853 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043284 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043284 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048870 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.042853 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.048870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0940 %
Double Excitation Contribution (+/-): 1.3688 % / 6.5372 %
||T1||/||T2|| : 3.4130
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 | | -0.651090 |
| 3 2 | 1 1 | 31 | | 0.651090 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.153193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9334
Printed all single excitations greater than 0.191931
Printed all double excitations greater than 0.056235
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310722 8.455183
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 -124.183961691447678
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4552 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4244 %
Double Excitation Contribution (+/-): 1.2119 % / 3.3637 %
||T1||/||T2|| : 4.5667
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 | | 0.661523 |
| 3 2 | 1 1 | 31 | | 0.661523 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.042853 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.043284 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.043284 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.048870 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.042853 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.048870 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.195371
Printed all double excitations greater than 0.042781
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1089218731
Total MP2 energy: -124.4674720636
Total CC2 energy: -124.4762959407
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3065031 | 8.34037 | 67269.657 | 92.49 |
| ^1A1 | 2 | 0.3153208 | 8.58032 | 69204.913 | 91.02 |
| ^1A1 | 3 | 0.3735416 | 10.16458 | 81982.899 | 95.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2901451 | 7.89525 | 63679.497 | 98.25 |
| ^3A1 | 2 | 0.2954599 | 8.03987 | 64845.955 | 98.08 |
| ^3A1 | 3 | 0.3014482 | 8.20282 | 66160.225 | 97.09 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2195135 | 5.97327 | 48177.636 | 96.41 |
| ^1B1 | 2 | 0.4279529 | 11.64519 | 93924.800 | 92.50 |
| ^1B1 | 3 | 0.4450222 | 12.10967 | 97671.081 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1126257 | 3.06470 | 24718.485 | 99.62 |
| ^3B1 | 2 | 0.3895524 | 10.60026 | 85496.879 | 97.51 |
| ^3B1 | 3 | 0.4272418 | 11.62584 | 93768.725 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2195135 | 5.97327 | 48177.636 | 96.41 |
| ^1B2 | 2 | 0.4279529 | 11.64519 | 93924.800 | 92.50 |
| ^1B2 | 3 | 0.4450222 | 12.10967 | 97671.081 | 93.06 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1126257 | 3.06470 | 24718.485 | 99.62 |
| ^3B2 | 2 | 0.3895524 | 10.60026 | 85496.879 | 97.51 |
| ^3B2 | 3 | 0.4272418 | 11.62584 | 93768.725 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3065040 | 8.34040 | 67269.850 | 90.82 |
| ^1A2 | 2 | 0.3076880 | 8.37262 | 67529.701 | 91.46 |
| ^1A2 | 3 | 0.5836494 | 15.88191 | 128096.230 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3014484 | 8.20283 | 66160.284 | 97.09 |
| ^3A2 | 2 | 0.3071460 | 8.35787 | 67410.758 | 96.85 |
| ^3A2 | 3 | 0.5845523 | 15.90648 | 128294.399 | 96.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1697928263
2 ^1A1 -124.1609751512
3 ^1A1 -124.1027543666
1 ^3A1 -124.1861508032
2 ^3A1 -124.1808360259
3 ^3A1 -124.1748477734
1 ^1B1 -124.2567824766
2 ^1B1 -124.0483430611
3 ^1B1 -124.0312737458
1 ^3B1 -124.3636702342
2 ^3B1 -124.0867434914
3 ^3B1 -124.0490541880
1 ^1B2 -124.2567824766
2 ^1B2 -124.0483430611
3 ^1B2 -124.0312737458
1 ^3B2 -124.3636702342
2 ^3B2 -124.0867434914
3 ^3B2 -124.0490541880
1 ^1A2 -124.1697919498
2 ^1A2 -124.1686079811
3 ^1A2 -123.8926465673
1 ^3A2 -124.1748475055
2 ^3A2 -124.1691499246
3 ^3A2 -123.8917436414
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4762959407
Total CCSD energy: -124.4793908115
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3258522 | 8.86689 | 71516.285 | 91.17 |
| ^1A1 | 2 | 0.3465094 | 9.42900 | 76050.025 | 93.83 |
| ^1A1 | 3 | 0.3896634 | 10.60328 | 85521.240 | 89.06 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2990829 | 8.13846 | 65641.113 | 99.02 |
| ^3A1 | 2 | 0.3096832 | 8.42691 | 67967.607 | 97.68 |
| ^3A1 | 3 | 0.3208149 | 8.72982 | 70410.724 | 97.56 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2216283 | 6.03081 | 48641.798 | 94.28 |
| ^1B1 | 2 | 0.4352601 | 11.84403 | 95528.560 | 88.77 |
| ^1B1 | 3 | 0.4519410 | 12.29794 | 99189.594 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1201440 | 3.26928 | 26368.553 | 99.44 |
| ^3B1 | 2 | 0.3989929 | 10.85715 | 87568.815 | 97.38 |
| ^3B1 | 3 | 0.4334146 | 11.79381 | 95123.512 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2216283 | 6.03081 | 48641.798 | 94.28 |
| ^1B2 | 2 | 0.4352601 | 11.84403 | 95528.560 | 88.77 |
| ^1B2 | 3 | 0.4519410 | 12.29794 | 99189.594 | 91.36 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1201440 | 3.26928 | 26368.553 | 99.44 |
| ^3B2 | 2 | 0.3989929 | 10.85715 | 87568.815 | 97.38 |
| ^3B2 | 3 | 0.4334146 | 11.79381 | 95123.512 | 97.79 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3258499 | 8.86683 | 71515.794 | 89.32 |
| ^1A2 | 2 | 0.3298065 | 8.97449 | 72384.164 | 92.89 |
| ^1A2 | 3 | 0.4227757 | 11.50431 | 92788.551 | 11.42 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3208151 | 8.72982 | 70410.778 | 97.56 |
| ^3A2 | 2 | 0.3244976 | 8.83003 | 71218.994 | 96.13 |
| ^3A2 | 3 | 0.4042501 | 11.00020 | 88722.638 | 18.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1535386398
2 ^1A1 -124.1328814005
3 ^1A1 -124.0897273688
1 ^3A1 -124.1803078897
2 ^3A1 -124.1697076055
3 ^3A1 -124.1585759451
1 ^1B1 -124.2577624697
2 ^1B1 -124.0441306635
3 ^1B1 -124.0274497647
1 ^3B1 -124.3592468432
2 ^3B1 -124.0803979285
3 ^3B1 -124.0459761972
1 ^1B2 -124.2577624697
2 ^1B2 -124.0441306635
3 ^1B2 -124.0274497647
1 ^3B2 -124.3592468432
2 ^3B2 -124.0803979285
3 ^3B2 -124.0459761972
1 ^1A2 -124.1535408734
2 ^1A2 -124.1495842905
3 ^1A2 -124.0566150626
1 ^3A2 -124.1585757002
2 ^3A2 -124.1548931947
3 ^3A2 -124.0751407264
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4793908115
Total CC3 energy: -124.4946839499
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3128910 | 8.51420 | 68671.634 | 85.74 |
| ^1A1 | 2 | 0.3293235 | 8.96135 | 72278.147 | 88.03 |
| ^1A1 | 3 | 0.3769152 | 10.25638 | 82723.322 | 83.74 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2934037 | 7.98392 | 64394.666 | 98.60 |
| ^3A1 | 2 | 0.3018421 | 8.21354 | 66246.690 | 95.71 |
| ^3A1 | 3 | 0.3107198 | 8.45512 | 68195.123 | 95.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2198143 | 5.98145 | 48243.658 | 93.20 |
| ^1B1 | 2 | 0.4144564 | 11.27793 | 90962.661 | 74.03 |
| ^1B1 | 3 | 0.4452266 | 12.11523 | 97715.947 | 84.82 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1215518 | 3.30759 | 26677.526 | 99.27 |
| ^3B1 | 2 | 0.3856102 | 10.49299 | 84631.654 | 91.84 |
| ^3B1 | 3 | 0.4248962 | 11.56201 | 93253.943 | 73.18 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2198143 | 5.98145 | 48243.658 | 93.20 |
| ^1B2 | 2 | 0.4144564 | 11.27793 | 90962.661 | 74.03 |
| ^1B2 | 3 | 0.4452266 | 12.11523 | 97715.947 | 84.82 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1215518 | 3.30759 | 26677.526 | 99.27 |
| ^3B2 | 2 | 0.3856102 | 10.49299 | 84631.654 | 91.84 |
| ^3B2 | 3 | 0.4248962 | 11.56201 | 93253.943 | 73.18 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3128924 | 8.51423 | 68671.934 | 82.46 |
| ^1A2 | 2 | 0.3174872 | 8.63927 | 69680.388 | 86.99 |
| ^1A2 | 3 | 0.3834565 | 10.43438 | 84158.972 | 10.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3107223 | 8.45518 | 68195.652 | 95.42 |
| ^3A2 | 2 | 0.3114549 | 8.47512 | 68356.445 | 92.09 |
| ^3A2 | 3 | 0.3552890 | 9.66791 | 77976.927 | 33.70 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1817929604
2 ^1A1 -124.1653604784
3 ^1A1 -124.1177687600
1 ^3A1 -124.2012802602
2 ^3A1 -124.1928418195
3 ^3A1 -124.1839641059
1 ^1B1 -124.2748696661
2 ^1B1 -124.0802275661
3 ^1B1 -124.0494573333
1 ^3B1 -124.3731321956
2 ^3B1 -124.1090737572
3 ^3B1 -124.0697877189
1 ^1B2 -124.2748696661
2 ^1B2 -124.0802275661
3 ^1B2 -124.0494573333
1 ^3B2 -124.3731321956
2 ^3B2 -124.1090737572
3 ^3B2 -124.0697877189
1 ^1A2 -124.1817915952
2 ^1A2 -124.1771967393
3 ^1A2 -124.1112274553
1 ^3A2 -124.1839616914
2 ^3A2 -124.1832290677
3 ^3A2 -124.1393949234
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 33024.761 3346.868
Date and time (Linux) : Wed Oct 9 16:40:56 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 10 minutes 26 seconds
Total wall time used in DALTON: 55 minutes 47 seconds
Date and time (Linux) : Wed Oct 9 16:40:56 2019
Host name : nazare070.cluster
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