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BSE-PES/Data/diatomics/BF/TZ/bf_bf-34.out
Pierre-Francois Loos 1f055f22a6 data
2020-01-30 22:41:00 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:52:39 2019
Host name : nazare072.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 3.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 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 1.24740073 Isotope 1
5 : 0.00000000 0.00000000 -2.15259927 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 -2.1525992655
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.2474007345
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 : 1.799203 0.000000
Max interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.7992 Angstrom ( 3.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.799203
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 22.563386 0.000000 1.000000 0.000000
IC 22.563386 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 22398.19 MHz ( 0.747123 cm-1)
@ Nuclear repulsion energy : 13.235294117647 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 0.46361028 1.17837973 3.93065167
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 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.17 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
-26.383153 -7.696031 -1.631008 -0.787356 -0.441222
-0.246330
Huckel EWMO eigenvalues for symmetry : 2
-0.741550 -0.298350
Huckel EWMO eigenvalues for symmetry : 3
-0.741550 -0.298350
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:52:40 2019
Host name : nazare072.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 -123.939484940 1.55D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.986914
@ MULPOP B 0.72; F -0.72;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.017533431 8.53D-01 -7.80D-02 5 1 1 0
Virial theorem: -V/T = 2.015041
@ MULPOP B 0.44; F -0.44;
2 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 3 -124.042396539 1.09D-01 -2.49D-02 5 1 1 0
Virial theorem: -V/T = 2.003386
@ MULPOP B 0.50; F -0.50;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.044489092 4.91D-02 -2.09D-03 5 1 1 0
Virial theorem: -V/T = 2.003259
@ MULPOP B 0.51; F -0.51;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.045080081 2.20D-02 -5.91D-04 5 1 1 0
Virial theorem: -V/T = 2.003451
@ MULPOP B 0.50; F -0.50;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.045230946 4.10D-03 -1.51D-04 5 1 1 0
Virial theorem: -V/T = 2.003433
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 7 -124.045235217 7.08D-04 -4.27D-06 5 1 1 0
Virial theorem: -V/T = 2.003425
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 8 -124.045235297 1.87D-04 -7.95D-08 5 1 1 0
Virial theorem: -V/T = 2.003428
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 9 -124.045235298 1.44D-05 -1.74D-09 5 1 1 0
Virial theorem: -V/T = 2.003426
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 10 -124.045235299 2.93D-06 -2.11D-11 5 1 1 0
Virial theorem: -V/T = 2.003426
@ MULPOP B 0.50; F -0.50;
-----------------------------------------------------------------------------
@ 11 -124.045235299 5.46D-07 -1.42D-12 5 1 1 0
@ *** DIIS converged in 11 iterations !
@ Converged SCF energy, gradient: -124.045235298518 5.46D-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 -26.23941382 -7.81995189 -1.48355404 -0.65582779 -0.46618670
0.12526015 0.18250165 0.32539133 0.51807713 0.62745949
0.78266472 0.99477031 1.16399440 1.50957934 1.84340680
1.86783962 1.96909678 2.27950351 2.38295341 2.64908803
3.14455812 3.64969820 3.92325343 4.63929003 5.45028285
2 B1 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910
1.12618223 1.79112527 1.86241762 2.04171910 2.39510005
2.78673601 4.07895345 7.46126091 7.50449651 9.06062666
9.14137082
3 B2 -0.57761412 0.02341768 0.27813999 0.57934767 1.03898910
1.12618223 1.79112527 1.86241762 2.04171910 2.39510005
2.78673601 4.07895345 7.46126091 7.50449651 9.06062666
9.14137082
4 A2 0.51807713 1.84340680 1.96909678 2.38295341 7.45738691
8.93450252
E(LUMO) : 0.02341768 au (symmetry 3)
- E(HOMO) : -0.46618670 au (symmetry 1)
------------------------------------------
gap : 0.48960438 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.395 0.081
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.045235298518
@ Nuclear repulsion: 13.235294117647
@ Electronic energy: -137.280529416165
@ Final gradient norm: 0.000000545943
Date and time (Linux) : Wed Oct 9 15:52:40 2019
Host name : nazare072.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 0.0001 0.9984 -0.0034 0.0054 -0.0052 0.0036 0.0015
2 B :s 0.0004 -0.0086 0.0664 -0.6354 -0.7920 0.3282 0.3447
3 B :s -0.0001 0.0024 -0.0048 -0.0226 -0.0170 0.1072 1.0790
4 B :s 0.0002 -0.0017 -0.0052 0.1602 -0.0124 -0.3321 -4.7300
5 B :pz -0.0003 0.0091 0.0633 -0.1495 0.4177 0.7498 -0.2055
6 B :pz 0.0010 -0.0073 -0.0182 0.0273 -0.0088 -0.4655 -0.1378
7 B :pz 0.0004 -0.0029 -0.0126 0.0659 -0.0713 0.7403 0.1210
8 B :dxx -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494
9 B :dyy -0.0000 0.0006 -0.0024 0.0007 -0.0061 0.0184 0.1494
10 B :dzz -0.0001 0.0007 0.0055 -0.0160 0.0121 0.0091 0.1423
11 B :dxx -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977
12 B :dyy -0.0001 0.0016 -0.0049 -0.0089 -0.0054 0.0961 0.7977
13 B :dzz 0.0003 0.0009 0.0036 -0.0174 0.0138 0.0590 0.8549
14 B :fxxz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070
15 B :fyyz -0.0001 0.0001 -0.0002 0.0010 -0.0016 0.0347 0.0070
16 B :fzzz -0.0000 -0.0001 0.0034 -0.0056 0.0019 0.0324 0.0095
17 F :s 0.9949 0.0000 -0.0076 0.0039 -0.0018 -0.0043 0.0014
18 F :s -0.0178 0.0003 0.9441 0.1572 0.0167 -0.2121 0.0859
19 F :s 0.0062 -0.0003 0.0013 -0.0042 0.0008 0.0655 -0.0334
20 F :s 0.0002 0.0024 0.0189 0.0587 0.0121 -0.5995 0.2484
21 F :pz -0.0013 -0.0002 -0.0192 0.6841 -0.5065 0.3319 0.0131
22 F :pz 0.0001 -0.0007 -0.0170 0.0038 0.0056 -0.0330 -0.0217
23 F :pz 0.0010 -0.0011 0.0007 0.0167 -0.0455 0.1314 0.0565
27 F :dxx 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302
28 F :dyy 0.0026 -0.0003 0.0004 -0.0010 -0.0013 0.0511 -0.0302
29 F :dzz 0.0025 0.0000 0.0039 -0.0136 0.0055 0.0530 -0.0175
Orbital 8 9 10 11 12 13 14
1 B :s 0.0331 -0.0000 -0.1702 -0.4604 0.1473 -0.0721 0.0365
2 B :s 0.3500 -0.0000 -0.9689 -2.6797 0.5685 -0.3492 0.0882
3 B :s 0.2008 0.0000 0.2916 1.3969 0.0982 0.1085 0.3288
4 B :s -1.0937 0.0000 -0.6608 -3.0940 -1.0989 -0.5664 -0.4496
5 B :pz 0.5266 -0.0000 -0.3405 0.4263 -0.4839 -3.0645 -3.9096
6 B :pz 1.3566 0.0000 -0.2633 -0.0375 0.8119 4.2593 7.1103
7 B :pz -1.5542 -0.0000 -0.1952 0.0005 -0.4138 -0.0096 1.2311
8 B :dxx 0.0251 -0.0222 0.0313 0.1930 0.0002 0.0321 0.0385
9 B :dyy 0.0251 0.0222 0.0313 0.1930 0.0002 0.0321 0.0385
10 B :dzz 0.0291 -0.0000 0.0770 0.1752 0.0414 -0.0599 0.0679
11 B :dxx 0.1874 0.5114 0.5794 1.2081 0.2543 0.1040 0.1208
12 B :dyy 0.1874 -0.5114 0.5794 1.2081 0.2543 0.1040 0.1208
13 B :dzz 0.0068 -0.0000 -0.6026 1.6381 -0.1820 -0.0983 1.2363
14 B :fxxz -0.0758 0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313
15 B :fyyz -0.0758 -0.0024 0.0124 0.0120 -0.0587 -0.2624 -0.3313
16 B :fzzz -0.0990 0.0000 -0.0260 0.0347 0.0073 -0.3825 -0.3883
17 F :s -0.0079 0.0000 -0.0508 0.0265 0.0209 -0.0601 0.1039
18 F :s -0.0475 0.0000 0.0763 -0.0279 -0.1180 -0.4948 0.5644
19 F :s -0.1084 -0.0000 0.0519 -0.0223 -0.3903 -0.6235 0.7762
20 F :s 0.8274 -0.0000 0.8490 -0.5810 1.9811 3.4839 -5.6843
21 F :pz 0.3401 -0.0000 -0.0898 0.0445 -0.2659 0.0299 0.0807
22 F :pz 0.0033 0.0000 0.2365 -0.1603 -1.1027 0.5559 -0.7589
23 F :pz 0.0052 -0.0000 -0.8643 0.6704 1.2308 -0.8483 2.1943
24 F :dxx -0.0096 0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568
25 F :dyy -0.0096 -0.0006 0.0139 -0.0067 -0.0396 -0.0477 0.0568
26 F :dzz -0.0090 0.0000 0.0031 -0.0019 -0.0357 -0.0575 0.0633
27 F :dxx -0.0934 0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730
28 F :dyy -0.0934 -0.0063 0.0089 0.0031 -0.2851 -0.4658 0.5730
29 F :dzz -0.0632 -0.0000 0.0484 -0.0280 -0.2751 -0.5014 0.6631
30 F :fxxz 0.0028 -0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499
31 F :fyyz 0.0028 0.0003 -0.0148 0.0098 0.0755 -0.0316 0.0499
32 F :fzzz -0.0001 -0.0000 -0.0163 0.0104 0.0757 -0.0343 0.0490
Orbital 15
8 B :dxx 0.0235
9 B :dyy -0.0235
11 B :dxx -0.0248
12 B :dyy 0.0248
14 B :fxxz 0.4763
15 B :fyyz -0.4763
27 F :dxx 0.1217
28 F :dyy -0.1217
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043
2 B :px 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335
3 B :px -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446
4 B :dxz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324
5 B :dxz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573
6 B :fxxx 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
7 B :fxyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
8 B :fxzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216
9 F :px -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122
10 F :px 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434
11 F :px -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242
13 F :dxz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739
14 F :fxxx -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
15 F :fxyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
16 F :fxzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113
Orbital 8 9 10 11
1 B :px 0.0000 0.0013 -0.3369 0.4568
2 B :px -0.0000 -0.1779 5.5156 -0.5908
3 B :px 0.0000 0.1029 -0.6372 -0.1782
4 B :dxz -0.0000 -1.1344 -0.0393 0.0002
5 B :dxz 0.0000 0.7039 0.0676 -0.3732
6 B :fxxx -0.2041 -0.0272 -0.8620 0.1147
7 B :fxyy 0.6124 -0.0272 -0.8620 0.1147
8 B :fxzz 0.0000 0.2570 -0.7986 -0.4074
9 F :px -0.0000 0.0173 0.0142 -0.0200
10 F :px 0.0000 0.0026 -0.0397 -0.1353
11 F :px -0.0000 -0.2885 -0.0722 0.4669
13 F :dxz 0.0000 -0.0989 0.0458 -1.0058
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.0985 -0.8250 0.2406 0.1101 0.2493 -4.6073 0.1043
2 B :py 0.0121 0.2067 1.7620 -0.2075 -0.4611 6.9139 -0.3335
3 B :py -0.0087 -0.3649 -1.4508 0.1028 -0.3370 0.5853 0.0446
4 B :dyz -0.0079 -0.0030 0.0066 -0.0389 -0.0066 -0.0055 0.4324
5 B :dyz -0.0298 0.0228 0.0093 1.0732 -0.4810 0.0227 -0.2573
6 B :fxxy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
7 B :fyyy 0.0000 -0.0159 -0.1137 0.0165 0.0361 -0.4742 -0.0899
8 B :fyzz -0.0074 -0.0125 -0.1173 0.0116 0.0112 -0.4838 0.5216
9 F :py -0.9379 0.2115 0.0200 -0.2356 -0.2590 -0.0581 -0.2122
10 F :py 0.0135 -0.0470 -0.0519 -0.1106 -1.3829 -0.0649 0.2434
11 F :py -0.0520 0.0786 0.0683 -0.0693 1.6921 0.0334 -0.0242
13 F :dyz 0.0121 0.0057 -0.0056 0.0001 0.0385 -0.0169 -0.3739
14 F :fxxy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
15 F :fyyy -0.0010 0.0036 0.0036 0.0086 0.0961 0.0041 -0.0203
16 F :fyzz -0.0024 0.0033 0.0043 0.0078 0.0952 0.0036 -0.0113
Orbital 8 9 10 11
1 B :py 0.0000 0.0013 -0.3369 0.4568
2 B :py -0.0000 -0.1779 5.5156 -0.5908
3 B :py 0.0000 0.1029 -0.6372 -0.1782
4 B :dyz -0.0000 -1.1344 -0.0393 0.0002
5 B :dyz 0.0000 0.7039 0.0676 -0.3732
6 B :fxxy 0.6124 -0.0272 -0.8620 0.1147
7 B :fyyy -0.2041 -0.0272 -0.8620 0.1147
8 B :fyzz 0.0000 0.2570 -0.7986 -0.4074
9 F :py -0.0000 0.0173 0.0142 -0.0200
10 F :py 0.0000 0.0026 -0.0397 -0.1353
11 F :py -0.0000 -0.2885 -0.0722 0.4669
13 F :dyz -0.0000 -0.0989 0.0458 -1.0058
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0444 -0.0470 1.1917 0.1137 -0.0047 -0.0127
2 B :dxy 1.0228 0.0495 -0.6135 -0.1357 0.0197 0.0342
3 B :fxyz 0.0048 -0.9527 -0.0097 -0.3108 0.0425 0.0370
4 F :dxy 0.0013 0.0073 0.0010 -0.0100 -0.0156 1.1597
5 F :dxy 0.0127 -0.2433 -0.0741 0.9784 0.0063 -0.5806
6 F :fxyz -0.0007 0.0099 -0.0006 0.0002 1.0006 0.0150
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 15:52:40 2019
Host name : nazare072.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 : -124.4079377260838015
Iter. 1: Coupled cluster CC2 energy : -124.4071824400788273
Iter. 2: Coupled cluster CC2 energy : -124.4148128930605566
Iter. 3: Coupled cluster CC2 energy : -124.4193781809152739
Iter. 4: Coupled cluster CC2 energy : -124.4206715432103323
Iter. 5: Coupled cluster CC2 energy : -124.4209639420066367
Iter. 6: Coupled cluster CC2 energy : -124.4211561852076358
Iter. 7: Coupled cluster CC2 energy : -124.4212267389569178
Iter. 8: Coupled cluster CC2 energy : -124.4212159557131088
Iter. 9: Coupled cluster CC2 energy : -124.4212144312280088
Iter. 10: Coupled cluster CC2 energy : -124.4212144262515380
CC2 energy converged to within 0.10D-07 is -124.421214426252
Final 2-norm of the CC vector function: 4.06178212D-05
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0452352985
Total MP2 energy: -124.4079377261
Total CC2 energy: -124.4212144263
+--------------------------------------------+
! 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.136
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2004094739 5.4534191935
2 0.2007392111 5.4623917995
3 0.3316579103 9.0248708223
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.220804952355721
@@ 1 2 -124.220475215141676
@@ 1 3 -124.089556515992371
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.0062 %
Double Excitation Contribution : 12.9938 %
||T1||/||T2|| : 2.5877
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 | | 0.632124 |
| 3 3 | 1 1 | 151 | | 0.632124 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.073291 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.073291 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.110039 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.186137 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.110039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9321
Printed all single excitations greater than 0.186554
Printed all double excitations greater than 0.072094
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.7607 %
Double Excitation Contribution : 10.2393 %
||T1||/||T2|| : 2.9608
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 | | 0.654037 |
| 3 3 | 1 1 | 151 | | -0.654037 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.077218 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.077218 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.112741 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.112741 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9449
Printed all single excitations greater than 0.189484
Printed all double excitations greater than 0.063998
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.0249 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9871 %
Double Excitation Contribution : 6.0129 %
||T1||/||T2|| : 3.9536
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 | | 0.918861 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.076413 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.062324 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.076890 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.076890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9305
Printed all single excitations greater than 0.193894
Printed all double excitations greater than 0.049043
--------------------------
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.136
Start vector guessed from diagonal
... selected element no.151
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1955280826 5.3205897798
2 0.1999878786 5.4419470023
3 0.2306293042 6.2757426067
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.225686343639467
@@ 1 2 -124.221226547637329
@@ 1 3 -124.190585122050322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0125 %
Double Excitation Contribution (+/-): 2.1123 % / 1.8752 %
||T1||/||T2|| : 4.9070
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 | | 0.674930 |
| 3 3 | 1 1 | 151 | | 0.674930 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.041742 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.041742 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.088278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195972
Printed all double excitations greater than 0.039937
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7496 %
Double Excitation Contribution (+/-): 1.2956 % / 2.9548 %
||T1||/||T2|| : 4.7463
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 | | 0.675520 |
| 3 3 | 1 1 | 151 | | -0.675520 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.098021 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041233
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0659 %
Double Excitation Contribution (+/-): 0.2781 % / 0.6561 %
||T1||/||T2|| : 10.2982
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 | | 0.897303 |
| 1 1 | 3 5 | 111 | | 0.386133 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.022916 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.026675 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.022916 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.026675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9781
Printed all single excitations greater than 0.199064
Printed all double excitations greater than 0.019330
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903005645 5.1783417749
2 0.3080265612 8.3818291044
3 0.3587391444 9.7617886903
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.230913861791720
@@ 2 2 -124.113187865025964
@@ 2 3 -124.062475281817527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1541 %
Double Excitation Contribution : 6.8459 %
||T1||/||T2|| : 3.6888
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 | | -0.259593 |
| 2 1 | 1 5 | 61 | | 0.900493 |
| 2 1 | 2 5 | 62 | | -0.197230 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.056941 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085509 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.075512 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.085565 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.064695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.193033
Printed all double excitations greater than 0.052329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8078 %
Double Excitation Contribution : 9.1922 %
||T1||/||T2|| : 3.1431
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 | | 0.892686 |
| 1 2 | 3 1 | 78 | | 0.259807 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 8 3 5 | 37 116 | 12457 | 0.071631 |
| 2 1 1 1 | 9 8 3 5 | 39 116 | 12459 | 0.062845 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.100907 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.069560 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.129226 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.108725 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190586
Printed all double excitations greater than 0.060637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6057 %
Double Excitation Contribution : 7.3943 %
||T1||/||T2|| : 3.5389
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 | | 0.882145 |
| 2 1 | 1 5 | 61 | | 0.301112 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.061405 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.058394 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086131 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065649 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.073960 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.057247 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054385
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1074857978 2.9248373400
2 0.2839998734 7.7280296699
3 0.2965694736 8.0700658908
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.313728628489443
@@ 2 2 -124.137214552881446
@@ 2 3 -124.124644952660375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2904 %
Double Excitation Contribution (+/-): 0.1711 % / 0.5385 %
||T1||/||T2|| : 11.8287
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 | | 0.937562 |
| 2 1 | 2 5 | 62 | | -0.293318 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.017257 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.017685 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.021832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0688 %
Double Excitation Contribution (+/-): 0.7614 % / 2.1698 %
||T1||/||T2|| : 5.7546
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 | | -0.465720 |
| 2 1 | 1 4 | 46 | | 0.805509 |
| 2 1 | 2 4 | 47 | | -0.221308 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.038245 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | -0.037228 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.037870 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.035226 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.035047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9849 %
Double Excitation Contribution (+/-): 0.7435 % / 2.2716 %
||T1||/||T2|| : 5.6716
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 | | 0.822176 |
| 1 2 | 3 1 | 78 | | 0.245340 |
| 2 1 | 1 4 | 46 | | 0.429608 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.039044 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.056648 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.043491 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.049053 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034728
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1903005645 5.1783417749
2 0.3080265612 8.3818291044
3 0.3587391444 9.7617886903
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.230913861791720
@@ 3 2 -124.113187865025964
@@ 3 3 -124.062475281817527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1541 %
Double Excitation Contribution : 6.8459 %
||T1||/||T2|| : 3.6888
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 | | -0.259593 |
| 3 1 | 1 5 | 61 | | 0.900493 |
| 3 1 | 2 5 | 62 | | -0.197230 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 16 4 3 | 55 70 | 7507 | -0.056941 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.075512 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085509 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.085565 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.064695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.193033
Printed all double excitations greater than 0.052329
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8078 %
Double Excitation Contribution : 9.1922 %
||T1||/||T2|| : 3.1431
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 | | 0.892686 |
| 1 3 | 3 1 | 84 | | 0.259807 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 10 17 4 5 | 55 125 | 13447 | 0.071631 |
| 3 1 1 1 | 12 17 4 5 | 57 125 | 13449 | 0.062845 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.108725 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.129226 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.100907 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.069560 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.190586
Printed all double excitations greater than 0.060637
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6057 %
Double Excitation Contribution : 7.3943 %
||T1||/||T2|| : 3.5389
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 | | 0.882145 |
| 3 1 | 1 5 | 61 | | 0.301112 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | -0.058394 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | -0.061405 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.086131 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.065649 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089106 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.057247 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.073960 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9510
Printed all single excitations greater than 0.192464
Printed all double excitations greater than 0.054385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1074857978 2.9248373400
2 0.2839998734 7.7280296699
3 0.2965694736 8.0700658908
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.313728628489443
@@ 3 2 -124.137214552881446
@@ 3 3 -124.124644952660375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 2.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2904 %
Double Excitation Contribution (+/-): 0.1711 % / 0.5385 %
||T1||/||T2|| : 11.8287
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 | | 0.937562 |
| 3 1 | 2 5 | 62 | | -0.293318 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.021832 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.017257 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.017685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.199289
Printed all double excitations greater than 0.016848
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0688 %
Double Excitation Contribution (+/-): 0.7614 % / 2.1698 %
||T1||/||T2|| : 5.7546
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 | | -0.465720 |
| 3 1 | 1 4 | 46 | | 0.805509 |
| 3 1 | 2 4 | 47 | | -0.221308 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | 0.037870 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | 0.038245 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.035047 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.035226 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | 0.037228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9599
Printed all single excitations greater than 0.197047
Printed all double excitations greater than 0.034242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.0701 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9849 %
Double Excitation Contribution (+/-): 0.7435 % / 2.2716 %
||T1||/||T2|| : 5.6716
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 | | 0.822176 |
| 1 3 | 3 1 | 84 | | 0.245340 |
| 3 1 | 1 4 | 46 | | 0.429608 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.049053 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.056648 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.039044 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.043491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9642
Printed all single excitations greater than 0.196962
Printed all double excitations greater than 0.034728
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2007381546 5.4623630493
2 0.2026769824 5.5151212382
3 0.4963646188 13.5067683516
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.220476271691666
@@ 4 2 -124.218537443864832
@@ 4 3 -123.924849807408577
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4806 %
Double Excitation Contribution : 12.5194 %
||T1||/||T2|| : 2.6434
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 | | 0.645694 |
| 3 2 | 1 1 | 31 | | 0.645664 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.076231 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.107279 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.107284 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.115314 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.076233 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.115309 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9461
Printed all single excitations greater than 0.187062
Printed all double excitations greater than 0.070766
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5151 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2195 %
Double Excitation Contribution : 11.7805 %
||T1||/||T2|| : 2.7365
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 | | -0.648457 |
| 3 2 | 1 1 | 31 | | 0.648505 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.076642 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.103242 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.103233 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.103233 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.076635 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.103242 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9463
Printed all single excitations greater than 0.187850
Printed all double excitations greater than 0.068646
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5068 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0074 %
Double Excitation Contribution : 11.9926 %
||T1||/||T2|| : 2.7090
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 | | 0.645234 |
| 3 2 | 2 1 | 32 | | 0.645411 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 7 1 4 | 4 88 | 16888 | -0.081864 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | 19363 | -0.081842 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | 19405 | -0.110300 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | 16915 | -0.110330 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | 16930 | -0.100699 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | 19390 | -0.100674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9439
Printed all single excitations greater than 0.187625
Printed all double excitations greater than 0.069261
*******************************************************************************
--------------------------
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. 47
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1999875450 5.4419379232
2 0.2023189789 5.5053794676
3 0.4972176069 13.5299793373
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.221226881289653
@@ 4 2 -124.218895447360481
@@ 4 3 -123.923996819352752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.4419 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7496 %
Double Excitation Contribution (+/-): 1.2957 % / 2.9548 %
||T1||/||T2|| : 4.7463
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 | | 0.675628 |
| 3 2 | 1 1 | 31 | | 0.675410 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.046895 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.046911 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.051126 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.051108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195703
Printed all double excitations greater than 0.041233
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.5054 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4787 %
Double Excitation Contribution (+/-): 1.3169 % / 3.2044 %
||T1||/||T2|| : 4.5954
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 | | -0.674765 |
| 3 2 | 1 1 | 31 | | 0.674827 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.049477 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.049472 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.057885 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.057890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9604
Printed all single excitations greater than 0.195426
Printed all double excitations greater than 0.042527
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.5300 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2472 %
Double Excitation Contribution (+/-): 1.6017 % / 3.1512 %
||T1||/||T2|| : 4.4766
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 | | 0.671993 |
| 3 2 | 2 1 | 32 | | 0.672276 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.043778 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.056530 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.056552 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.051537 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.043761 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.051517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9587
Printed all single excitations greater than 0.195189
Printed all double excitations greater than 0.043602
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 : -124.4212144262515380
Iter. 1: Coupled cluster CCSD energy : -124.4038813066695042
Iter. 2: Coupled cluster CCSD energy : -124.4130301820502922
Iter. 3: Coupled cluster CCSD energy : -124.4203870227246256
Iter. 4: Coupled cluster CCSD energy : -124.4196252259217204
Iter. 5: Coupled cluster CCSD energy : -124.4198081321236202
Iter. 6: Coupled cluster CCSD energy : -124.4195993474838104
Iter. 7: Coupled cluster CCSD energy : -124.4195108888398096
Iter. 8: Coupled cluster CCSD energy : -124.4195119601292703
Iter. 9: Coupled cluster CCSD energy : -124.4195185294543222
Iter. 10: Coupled cluster CCSD energy : -124.4195162983278493
Iter. 11: Coupled cluster CCSD energy : -124.4195175333493921
Iter. 12: Coupled cluster CCSD energy : -124.4195173342024958
Iter. 13: Coupled cluster CCSD energy : -124.4195174297920090
Iter. 14: Coupled cluster CCSD energy : -124.4195171210680542
Iter. 15: Coupled cluster CCSD energy : -124.4195170860954391
Iter. 16: Coupled cluster CCSD energy : -124.4195171422689015
Iter. 17: Coupled cluster CCSD energy : -124.4195171338670605
CCSD energy converged to within 0.10D-07 is -124.419517133867
Final 2-norm of the CC vector function: 1.08483245D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.4212144263
Total CCSD energy: -124.4195171339
+--------------------------------------------+
! 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 0.2412687958 6.5652579012
2 0.2572311208 6.9996148597
3 0.3482016902 9.4750499749
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.178248338037221
@@ 1 2 -124.162286013035370
@@ 1 3 -124.071315443655806
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0940 %
Double Excitation Contribution : 7.9060 %
||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 2 | 1 1 | 136 | | 0.663839 |
| 3 3 | 1 1 | 151 | | -0.663839 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.079981 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.057220 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.079981 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.057220 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.059737 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.059737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9528
Printed all single excitations greater than 0.191931
Printed all double excitations greater than 0.056235
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.9996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2019 %
Double Excitation Contribution : 7.7981 %
||T1||/||T2|| : 3.4385
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 | | -0.350306 |
| 2 2 | 1 1 | 136 | | 0.600624 |
| 3 3 | 1 1 | 151 | | 0.600624 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | -0.065928 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.061788 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.061788 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.081687 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.192044
Printed all double excitations greater than 0.055850
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.4750 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.9024 %
Double Excitation Contribution : 8.0976 %
||T1||/||T2|| : 3.3689
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 | | 0.829468 |
| 2 2 | 1 1 | 136 | | 0.285656 |
| 3 3 | 1 1 | 151 | | 0.285656 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.066528 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.060596 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.073032 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.059805 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.059805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.191731
Printed all double excitations greater than 0.056913
--------------------------
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 0.2281499125 6.2082749273
2 0.2334487474 6.3524635580
3 0.2374217427 6.4605742600
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.191367221338467
@@ 1 2 -124.186068386498391
@@ 1 3 -124.182095391181065
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.2083 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9553 %
Double Excitation Contribution (+/-): 0.8090 % / 1.2356 %
||T1||/||T2|| : 6.9215
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 | | 0.579693 |
| 1 1 | 3 5 | 111 | | 0.261125 |
| 2 2 | 1 1 | 136 | | 0.509982 |
| 3 3 | 1 1 | 151 | | 0.509982 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.032119 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.029368 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.032119 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.029368 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.030933 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.197945
Printed all double excitations greater than 0.028598
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.3525 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4729 %
Double Excitation Contribution (+/-): 0.3728 % / 1.1543 %
||T1||/||T2|| : 8.0302
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 | | 0.762926 |
| 1 1 | 3 5 | 111 | | 0.335467 |
| 2 2 | 1 1 | 136 | | -0.354255 |
| 3 3 | 1 1 | 151 | | -0.354255 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.027178 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.027178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198467
Printed all double excitations greater than 0.024715
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.4606 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1631 %
Double Excitation Contribution (+/-): 0.8383 % / 1.9986 %
||T1||/||T2|| : 5.8523
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 | | 0.681250 |
| 3 3 | 1 1 | 151 | | -0.681250 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.040270 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.042105 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.040270 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.042105 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.048175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9681
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033686
*******************************************************************************
--------------------------
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 0.1980076606 5.3880625279
2 0.3123531301 8.4995610323
3 0.3623433683 9.8598646100
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.221509473310306
@@ 2 2 -124.107164003767664
@@ 2 3 -124.057173765592651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7991 %
Double Excitation Contribution : 7.2009 %
||T1||/||T2|| : 3.5899
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 | | -0.220985 |
| 2 1 | 1 5 | 61 | | 0.906652 |
| 2 1 | 2 5 | 62 | | -0.204244 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.065623 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.109086 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.080244 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.057314 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0822 %
Double Excitation Contribution : 8.9178 %
||T1||/||T2|| : 3.1959
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 | | 0.877565 |
| 1 2 | 3 1 | 78 | | 0.305592 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.132730 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.082452 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.079249 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.060561 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190874
Printed all double excitations greater than 0.059725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1463 %
Double Excitation Contribution : 12.8537 %
||T1||/||T2|| : 2.6038
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 | | 0.871174 |
| 2 1 | 1 5 | 61 | | 0.229455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.207371 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.131187 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.074132 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.089760 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.186704
Printed all double excitations greater than 0.071704
*******************************************************************************
--------------------------
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 0.1162351269 3.1629186975
2 0.2907036833 7.9104496174
3 0.3023710974 8.2279361042
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.303282006941131
@@ 2 2 -124.128813450572551
@@ 2 3 -124.117146036507933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2390 %
Double Excitation Contribution (+/-): 0.1130 % / 0.6480 %
||T1||/||T2|| : 11.4198
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 | | 0.935865 |
| 2 1 | 2 5 | 62 | | -0.293640 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.024150 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.019538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3825 %
Double Excitation Contribution (+/-): 0.4009 % / 2.2165 %
||T1||/||T2|| : 6.0996
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 | | -0.663523 |
| 1 2 | 3 1 | 78 | | -0.244066 |
| 2 1 | 1 4 | 46 | | 0.634974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.054977 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.034785 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | -0.039858 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.034964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1189 %
Double Excitation Contribution (+/-): 0.4038 % / 2.4773 %
||T1||/||T2|| : 5.8060
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 | | 0.660168 |
| 1 2 | 3 1 | 78 | | 0.228569 |
| 2 1 | 1 4 | 46 | | 0.644499 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043512 |
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.039343 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.049386 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | 0.034338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033948
*******************************************************************************
--------------------------
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 0.1980076606 5.3880625279
2 0.3123531301 8.4995610323
3 0.3623433683 9.8598646100
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.221509473310292
@@ 3 2 -124.107164003767650
@@ 3 3 -124.057173765592651
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.3881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7991 %
Double Excitation Contribution : 7.2009 %
||T1||/||T2|| : 3.5899
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 | | -0.220985 |
| 3 1 | 1 5 | 61 | | 0.906652 |
| 3 1 | 2 5 | 62 | | -0.204244 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.065623 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.057314 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.109086 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.080244 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.057314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.192665
Printed all double excitations greater than 0.053669
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4996 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0822 %
Double Excitation Contribution : 8.9178 %
||T1||/||T2|| : 3.1959
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 | | 0.877565 |
| 1 3 | 3 1 | 84 | | 0.305592 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.060561 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.079249 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.132730 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.082452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9476
Printed all single excitations greater than 0.190874
Printed all double excitations greater than 0.059725
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.1463 %
Double Excitation Contribution : 12.8537 %
||T1||/||T2|| : 2.6038
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 | | 0.871174 |
| 3 1 | 1 5 | 61 | | 0.229455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.207371 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.131187 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.089760 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.074132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9409
Printed all single excitations greater than 0.186704
Printed all double excitations greater than 0.071704
*******************************************************************************
--------------------------
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 0.1162351269 3.1629186975
2 0.2907036833 7.9104496174
3 0.3023710974 8.2279361042
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.303282006941131
@@ 3 2 -124.128813450572537
@@ 3 3 -124.117146036507933
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.1629 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2390 %
Double Excitation Contribution (+/-): 0.1130 % / 0.6480 %
||T1||/||T2|| : 11.4198
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 | | 0.935865 |
| 3 1 | 2 5 | 62 | | -0.293640 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.024150 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.019538 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.199238
Printed all double excitations greater than 0.017447
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.9104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3825 %
Double Excitation Contribution (+/-): 0.4009 % / 2.2165 %
||T1||/||T2|| : 6.0996
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 | | -0.663523 |
| 1 3 | 3 1 | 84 | | -0.244066 |
| 3 1 | 1 4 | 46 | | 0.634974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.054977 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.034785 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.034964 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | -0.039858 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9540
Printed all single excitations greater than 0.197365
Printed all double excitations greater than 0.032357
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1189 %
Double Excitation Contribution (+/-): 0.4038 % / 2.4773 %
||T1||/||T2|| : 5.8060
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 | | 0.660168 |
| 1 3 | 3 1 | 84 | | 0.228569 |
| 3 1 | 1 4 | 46 | | 0.644499 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.043512 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.049386 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | 0.034338 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.039343 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.197098
Printed all double excitations greater than 0.033948
*******************************************************************************
--------------------------
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 0.2412678014 6.5652308406
2 0.2431071805 6.6152828927
3 0.4187424666 11.3945621450
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.178249332497543
@@ 4 2 -124.176409953370026
@@ 4 3 -124.000774667217158
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3204 %
Double Excitation Contribution : 8.6796 %
||T1||/||T2|| : 3.2437
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 | | 0.661044 |
| 3 2 | 1 1 | 31 | | 0.661044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.079649 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.062770 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.079649 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.062770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9458
Printed all single excitations greater than 0.191123
Printed all double excitations greater than 0.058922
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.6153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1700 %
Double Excitation Contribution : 7.8300 %
||T1||/||T2|| : 3.4309
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 | | -0.664156 |
| 3 2 | 1 1 | 31 | | 0.664156 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.080573 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.057484 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.080573 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.057484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9496
Printed all single excitations greater than 0.192010
Printed all double excitations greater than 0.055964
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3946 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.1208 %
Double Excitation Contribution : 91.8792 %
||T1||/||T2|| : 0.2973
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 | | 0.058441 |
| 3 2 | 1 1 | 31 | | 0.058440 |
| 4 1 | 1 5 | 25 | | -0.263558 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 4 | 61 46 | 4921 | -0.213703 |
| 3 2 1 1 | 1 1 4 5 | 46 61 | 6526 | -0.213703 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.823141 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.226599 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.226599 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.056994
Printed all double excitations greater than 0.191707
*******************************************************************************
--------------------------
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 0.2374187768 6.4604935547
2 0.2410954269 6.5605402938
3 0.3924137032 10.6781200466
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.182098357045604
@@ 4 2 -124.178421706925192
@@ 4 3 -124.027103430682175
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1629 %
Double Excitation Contribution (+/-): 0.8382 % / 1.9989 %
||T1||/||T2|| : 5.8522
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 | | 0.681247 |
| 3 2 | 1 1 | 31 | | 0.681247 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.040262 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.042113 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.040262 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.042113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033687
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 6.5605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8766 %
Double Excitation Contribution (+/-): 0.8406 % / 2.2828 %
||T1||/||T2|| : 5.5692
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 | | -0.680842 |
| 3 2 | 1 1 | 31 | | 0.680842 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.040182 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.042132 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.040182 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.042132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9664
Printed all single excitations greater than 0.196852
Printed all double excitations greater than 0.035346
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.6781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.5950 %
Double Excitation Contribution (+/-): 4.8196 % / 91.5854 %
||T1||/||T2|| : 0.1931
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 | | -0.132033 |
| 3 2 | 1 1 | 31 | | 0.132033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.832798 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.246927 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.246927 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.037921
Printed all double excitations greater than 0.196372
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 : -124.4195171338670605
Iter. 1: Coupled cluster CC3 energy : -124.4371694862271340
Iter. 2: Coupled cluster CC3 energy : -124.4359965825954077
Iter. 3: Coupled cluster CC3 energy : -124.4374844011914121
Iter. 4: Coupled cluster CC3 energy : -124.4382609322832707
Iter. 5: Coupled cluster CC3 energy : -124.4382943913750807
Iter. 6: Coupled cluster CC3 energy : -124.4382169435225194
Iter. 7: Coupled cluster CC3 energy : -124.4382420531275670
Iter. 8: Coupled cluster CC3 energy : -124.4382410574290674
Iter. 9: Coupled cluster CC3 energy : -124.4382415143355587
Iter. 10: Coupled cluster CC3 energy : -124.4382422399617241
Iter. 11: Coupled cluster CC3 energy : -124.4382423454110409
Iter. 12: Coupled cluster CC3 energy : -124.4382423544852259
CC3 energy converged to within 0.10D-07 is -124.438242354485
Final 2-norm of the CC vector function: 1.80979895D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.4195171339
Total CC3 energy: -124.4382423545
+--------------------------------------------+
! 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= 0.348202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2127804325 5.7900501019
2 0.2148577961 5.8465780410
3 0.3372015398 9.1757206553
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.225461921958285
@@ 1 2 -124.223384558354184
@@ 1 3 -124.101040814701321
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.7285 %
Double Excitation Contribution : 17.2715 %
||T1||/||T2|| : 2.1886
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 | | 0.625599 |
| 3 3 | 1 1 | 151 | | -0.625599 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.135379 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088512 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.135379 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088512 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.131860 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.131860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9327
Printed all single excitations greater than 0.181910
Printed all double excitations greater than 0.083118
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8466 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.3608 %
Double Excitation Contribution : 22.6392 %
||T1||/||T2|| : 1.8485
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 | | -0.257749 |
| 2 2 | 1 1 | 136 | | 0.563606 |
| 3 3 | 1 1 | 151 | | 0.563606 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.122388 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.122388 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.132804 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.252778 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.132804 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9115
Printed all single excitations greater than 0.175910
Printed all double excitations greater than 0.095161
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4301 %
Double Excitation Contribution : 12.5699 %
||T1||/||T2|| : 2.6373
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 | | 0.876554 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.103243 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.086002 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.081110 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.081110 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.079984 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.082691 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.076117 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.082691 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.076117 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.187008
Printed all double excitations greater than 0.070908
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= 0.337202
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213062 5.797703
2 0.215405 5.861468
3 0.337302 9.178444
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= 0.337302
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213060 5.797666
2 0.215401 5.861348
3 0.337301 9.178420
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.100941630570745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7977 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.8330 %
Double Excitation Contribution : 17.1670 %
||T1||/||T2|| : 2.1966
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 | | 0.626021 |
| 3 3 | 1 1 | 151 | | -0.626021 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.134914 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.088284 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.134914 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.088284 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.131071 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.131071 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9328
Printed all single excitations greater than 0.182025
Printed all double excitations greater than 0.082866
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.5981 %
Double Excitation Contribution : 22.4019 %
||T1||/||T2|| : 1.8612
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 | | -0.258345 |
| 2 2 | 1 1 | 136 | | 0.564495 |
| 3 3 | 1 1 | 151 | | 0.564495 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.121751 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.121751 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.131869 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.250526 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.131869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9117
Printed all single excitations greater than 0.176180
Printed all double excitations greater than 0.094661
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.1784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.4762 %
Double Excitation Contribution : 12.5238 %
||T1||/||T2|| : 2.6429
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 | | 0.876382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 4 | 109 82 | 5968 | 0.102908 |
| 1 1 1 1 | 3 1 5 4 | 111 82 | 6187 | 0.085800 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | 9262 | 0.080761 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | 11407 | 0.080761 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.079486 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.082459 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.075986 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | 0.082459 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.075986 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9113
Printed all single excitations greater than 0.187057
Printed all double excitations greater than 0.070778
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= 0.215401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215938 5.875976
2 0.220665 6.004603
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= 0.220665
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215828 5.872966
2 0.220463 5.999114
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= 0.220463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215830 5.873020
2 0.220470 5.999284
Converged root to diff. -0.000006 for root 2 in 4 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.217772719947902
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8381 %
Double Excitation Contribution : 16.1619 %
||T1||/||T2|| : 2.2776
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 | | 0.630119 |
| 3 3 | 1 1 | 151 | | -0.630119 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.130024 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085910 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.130024 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085910 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123754 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.123754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9345
Printed all single excitations greater than 0.183126
Printed all double excitations greater than 0.080404
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.7415 %
Double Excitation Contribution : 20.2585 %
||T1||/||T2|| : 1.9840
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 | | -0.264202 |
| 2 2 | 1 1 | 136 | | 0.572347 |
| 3 3 | 1 1 | 151 | | 0.572347 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.115707 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | -0.115707 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123085 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | 11461 | -0.229626 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | -0.123085 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9137
Printed all single excitations greater than 0.178596
Printed all double excitations greater than 0.090019
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215830
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215925 5.875626
Converged root to diff. -0.000096 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.222317061671433
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8730 %
Double Excitation Contribution : 16.1270 %
||T1||/||T2|| : 2.2805
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 | | 0.630252 |
| 3 3 | 1 1 | 151 | | -0.630252 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | -0.129886 |
| 2 1 2 1 | 1 3 1 5 | 136 111 | 9291 | -0.085827 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.129886 |
| 3 1 3 1 | 1 3 1 5 | 151 111 | 11436 | 0.085827 |
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.123473 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.123473 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.183164
Printed all double excitations greater than 0.080317
--------------------------
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= 0.237422
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2101419017 5.7182520250
2 0.2149347505 5.8486720754
3 0.2306955965 6.2775465118
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.228100452814502
@@ 1 2 -124.223307604002940
@@ 1 3 -124.207546757989846
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7183 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2990 %
Double Excitation Contribution (+/-): 3.5678 % / 3.1332 %
||T1||/||T2|| : 3.7314
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 | | 0.660996 |
| 3 3 | 1 1 | 151 | | 0.660996 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068690 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066719 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068690 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066719 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.112206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.193183
Printed all double excitations greater than 0.051773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9727 %
Double Excitation Contribution (+/-): 2.0425 % / 4.9849 %
||T1||/||T2|| : 3.6373
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 | | 0.663262 |
| 3 3 | 1 1 | 151 | | -0.663262 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.067389 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.069623 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.067389 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.069623 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.120344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192845
Printed all double excitations greater than 0.053018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2775 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2677 %
Double Excitation Contribution (+/-): 0.3606 % / 1.3717 %
||T1||/||T2|| : 7.5318
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 | | 0.890779 |
| 1 1 | 3 5 | 111 | | 0.386471 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.027962 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037328 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.027962 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037328 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198260
Printed all double excitations greater than 0.026323
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= 0.230696
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210241 5.720939
2 0.215051 5.851845
3 0.230724 6.278308
Converged root to diff. -0.000028 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.207518782696695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7209 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3271 %
Double Excitation Contribution (+/-): 3.5479 % / 3.1251 %
||T1||/||T2|| : 3.7398
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 | | 0.661078 |
| 3 3 | 1 1 | 151 | | 0.661078 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068561 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066593 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068561 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066593 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.111689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9512
Printed all single excitations greater than 0.193212
Printed all double excitations greater than 0.051664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0011 %
Double Excitation Contribution (+/-): 2.0349 % / 4.9640 %
||T1||/||T2|| : 3.6453
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 | | 0.663378 |
| 3 3 | 1 1 | 151 | | -0.663378 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.067249 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.069511 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.067249 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.069511 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.119847 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9556
Printed all single excitations greater than 0.192874
Printed all double excitations greater than 0.052911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 6.2783 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2694 %
Double Excitation Contribution (+/-): 0.3600 % / 1.3706 %
||T1||/||T2|| : 7.5355
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 | | 0.890759 |
| 1 1 | 3 5 | 111 | | 0.386458 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 4 | 136 82 | (+) 9262 | 0.027913 |
| 2 1 2 1 | 1 1 1 4 | 136 82 | (-) 9262 | 0.037292 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (+) 11407 | 0.027913 |
| 3 1 3 1 | 1 1 1 4 | 151 82 | (-) 11407 | 0.037292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9732
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026310
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= 0.215051
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210495 5.727873
2 0.215330 5.859440
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= 0.215330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210499 5.727958
2 0.215333 5.859521
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.222908904242828
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7280 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3932 %
Double Excitation Contribution (+/-): 3.5013 % / 3.1056 %
||T1||/||T2|| : 3.7598
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 | | 0.661334 |
| 3 3 | 1 1 | 151 | | 0.661334 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068226 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066260 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068226 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066260 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.110517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9513
Printed all single excitations greater than 0.193280
Printed all double excitations greater than 0.051408
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8595 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0680 %
Double Excitation Contribution (+/-): 2.0172 % / 4.9147 %
||T1||/||T2|| : 3.6641
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 | | 0.663652 |
| 3 3 | 1 1 | 151 | | -0.663652 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.066900 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.069204 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | 0.066900 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | -0.069204 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (-) 11461 | -0.118724 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192944
Printed all double excitations greater than 0.052657
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.210499
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.210554 5.729461
Converged root to diff. -0.000055 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.227688527431098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.4114 %
Double Excitation Contribution (+/-): 3.4884 % / 3.1002 %
||T1||/||T2|| : 3.7653
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 | | 0.661396 |
| 3 3 | 1 1 | 151 | | 0.661396 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 136 109 | (+) 9289 | -0.068142 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.066176 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (+) 11434 | -0.068142 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.066176 |
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.110178 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9514
Printed all single excitations greater than 0.193299
Printed all double excitations greater than 0.051337
*******************************************************************************
--------------------------
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= 0.362343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1927203966 5.2441887579
2 0.3013195847 8.1993229903
3 0.3389933227 9.2244775478
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.245521957850045
@@ 2 2 -124.136922769745382
@@ 2 3 -124.099249031812960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7537 %
Double Excitation Contribution : 11.2463 %
||T1||/||T2|| : 2.8092
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 | | -0.233040 |
| 2 1 | 1 5 | 61 | | 0.882470 |
| 2 1 | 2 5 | 62 | | -0.199261 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.086415 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.080439 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075978 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.136166 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.097241 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.071569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.188418
Printed all double excitations greater than 0.067071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5368 %
Double Excitation Contribution : 18.4632 %
||T1||/||T2|| : 2.1015
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 | | 0.817781 |
| 1 2 | 3 1 | 78 | | 0.297104 |
| 2 1 | 1 4 | 46 | | 0.190002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.192852 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.112889 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.115234 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.139964 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.123115 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.180596
Printed all double excitations greater than 0.085938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7298 %
Double Excitation Contribution : 28.2702 %
||T1||/||T2|| : 1.5929
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 | | -0.203776 |
| 2 1 | 1 4 | 46 | | 0.755984 |
| 2 1 | 1 5 | 61 | | 0.258514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264074 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154649 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.179552 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.108856 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.222898 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.119860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.169387
Printed all double excitations greater than 0.106339
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= 0.338993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192878 5.248475
2 0.301582 8.206470
3 0.339554 9.239734
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= 0.339554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192873 5.248354
2 0.301575 8.206272
3 0.339541 9.239370
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.098701738024573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8494 %
Double Excitation Contribution : 11.1506 %
||T1||/||T2|| : 2.8228
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 | | -0.232720 |
| 2 1 | 1 5 | 61 | | 0.883068 |
| 2 1 | 2 5 | 62 | | -0.199370 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.085641 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.079525 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075753 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.135682 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.096967 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.070608 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.188520
Printed all double excitations greater than 0.066785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7596 %
Double Excitation Contribution : 18.2404 %
||T1||/||T2|| : 2.1172
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 | | 0.819336 |
| 1 2 | 3 1 | 78 | | 0.297507 |
| 2 1 | 1 4 | 46 | | 0.188190 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.191982 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.112509 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.113069 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.138857 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.121810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.180842
Printed all double excitations greater than 0.085418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0859 %
Double Excitation Contribution : 27.9141 %
||T1||/||T2|| : 1.6070
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 | | -0.202285 |
| 2 1 | 1 4 | 46 | | 0.758711 |
| 2 1 | 1 5 | 61 | | 0.258616 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264416 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154984 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.176318 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | -0.108424 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.219857 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.118250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.169807
Printed all double excitations greater than 0.105668
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= 0.301575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193122 5.255115
2 0.301981 8.217309
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= 0.301981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193119 5.255031
2 0.301976 8.217177
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.136266654093831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9946 %
Double Excitation Contribution : 11.0054 %
||T1||/||T2|| : 2.8437
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 | | -0.232137 |
| 2 1 | 1 5 | 61 | | 0.884013 |
| 2 1 | 2 5 | 62 | | -0.199504 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.084465 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.078166 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075425 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.134941 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.096554 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.069169 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.188674
Printed all double excitations greater than 0.066349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0951 %
Double Excitation Contribution : 17.9049 %
||T1||/||T2|| : 2.1413
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 | | 0.821682 |
| 1 2 | 3 1 | 78 | | 0.298059 |
| 2 1 | 1 4 | 46 | | 0.185357 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | 12484 | -0.190688 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | 12486 | -0.111923 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.109782 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | 12511 | -0.137144 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | 12526 | -0.119851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.181213
Printed all double excitations greater than 0.084628
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193768 5.272696
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193765 5.272611
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.244477466206590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3542 %
Double Excitation Contribution : 10.6458 %
||T1||/||T2|| : 2.8971
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 | | -0.230846 |
| 2 1 | 1 5 | 61 | | 0.886302 |
| 2 1 | 2 5 | 62 | | -0.199864 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.081440 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.074692 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.074593 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | 7534 | 0.133033 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | 7536 | 0.095477 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | -0.065598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.189055
Printed all double excitations greater than 0.065256
*******************************************************************************
--------------------------
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= 0.302371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178954238 3.2080976727
2 0.2772785393 7.5451328648
3 0.2926205090 7.9626090984
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.320346930718927
@@ 2 2 -124.160963815231327
@@ 2 3 -124.145621845476313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7552 %
Double Excitation Contribution (+/-): 0.2200 % / 1.0248 %
||T1||/||T2|| : 8.9069
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 | | 0.936400 |
| 2 1 | 2 5 | 62 | | -0.287723 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025290 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029418 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022521 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1410 %
Double Excitation Contribution (+/-): 1.4175 % / 6.4414 %
||T1||/||T2|| : 3.4241
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 | | -0.320923 |
| 2 1 | 1 4 | 46 | | 0.845965 |
| 2 1 | 2 4 | 47 | | -0.232784 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105834 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063512 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.081925 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.099398 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.077639 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.062546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4124 %
Double Excitation Contribution (+/-): 0.9629 % / 4.6247 %
||T1||/||T2|| : 4.1106
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 | | 0.848786 |
| 1 2 | 3 1 | 78 | | 0.313232 |
| 2 1 | 1 4 | 46 | | 0.298028 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.079291 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.052003 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.068345 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.056054 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.062701 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047276
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= 0.292621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117910 3.208500
2 0.277460 7.550057
3 0.292715 7.965169
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.145527757888715
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.2190 % / 1.0222 %
||T1||/||T2|| : 8.9201
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 | | 0.936402 |
| 2 1 | 2 5 | 62 | | -0.287737 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025193 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029380 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022500 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2185 %
Double Excitation Contribution (+/-): 1.3980 % / 6.3835 %
||T1||/||T2|| : 3.4425
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 | | -0.323897 |
| 2 1 | 1 4 | 46 | | 0.845178 |
| 2 1 | 2 4 | 47 | | -0.232602 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105487 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063351 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.080923 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.098316 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.077309 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192061
Printed all double excitations greater than 0.055791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4378 %
Double Excitation Contribution (+/-): 0.9563 % / 4.6058 %
||T1||/||T2|| : 4.1205
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 | | 0.847880 |
| 1 2 | 3 1 | 78 | | 0.312772 |
| 2 1 | 1 4 | 46 | | 0.301198 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 8 5 5 | 64 116 | (-) 12484 | 0.078989 |
| 2 1 1 1 | 6 8 5 5 | 66 116 | (-) 12486 | 0.051841 |
| 1 1 2 1 | 16 8 1 5 | 91 116 | (-) 12511 | 0.068023 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (+) 12526 | -0.055677 |
| 4 1 3 1 | 4 8 1 5 | 106 116 | (-) 12526 | 0.062347 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194358
Printed all double excitations greater than 0.047169
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= 0.277460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117935 3.209169
2 0.277705 7.556734
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= 0.277705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117935 3.209174
2 0.277705 7.556751
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.160536865230611
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2173 % / 1.0172 %
||T1||/||T2|| : 8.9445
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 | | 0.936397 |
| 2 1 | 2 5 | 62 | | -0.287796 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.025037 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029333 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022473 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.029435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3363 %
Double Excitation Contribution (+/-): 1.3634 % / 6.3003 %
||T1||/||T2|| : 3.4711
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 | | -0.327910 |
| 2 1 | 1 4 | 46 | | 0.844205 |
| 2 1 | 2 4 | 47 | | -0.232349 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105342 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063279 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.079126 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.096516 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.076918 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.060669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192184
Printed all double excitations greater than 0.055367
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118166 3.215469
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118166 3.215474
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 -124.320075856022527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8236 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9730 %
||T1||/||T2|| : 9.1653
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 | | 0.936358 |
| 2 1 | 2 5 | 62 | | -0.288283 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.023743 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.028796 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022180 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | 0.027601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
*******************************************************************************
--------------------------
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= 0.362343
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1927203966 5.2441887579
2 0.3013195847 8.1993229903
3 0.3389933227 9.2244775478
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.245521957850059
@@ 3 2 -124.136922769745397
@@ 3 3 -124.099249031812960
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7537 %
Double Excitation Contribution : 11.2463 %
||T1||/||T2|| : 2.8092
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 | | -0.233040 |
| 3 1 | 1 5 | 61 | | 0.882470 |
| 3 1 | 2 5 | 62 | | -0.199261 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.080439 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.086415 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075978 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.071569 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.136166 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.097241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9621
Printed all single excitations greater than 0.188418
Printed all double excitations greater than 0.067071
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.1993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5368 %
Double Excitation Contribution : 18.4632 %
||T1||/||T2|| : 2.1015
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 | | 0.817781 |
| 1 3 | 3 1 | 84 | | 0.297104 |
| 3 1 | 1 4 | 46 | | 0.190002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.115234 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.123115 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.139964 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.192852 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.112889 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9440
Printed all single excitations greater than 0.180596
Printed all double excitations greater than 0.085938
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2245 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.7298 %
Double Excitation Contribution : 28.2702 %
||T1||/||T2|| : 1.5929
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 | | -0.203776 |
| 3 1 | 1 4 | 46 | | 0.755984 |
| 3 1 | 1 5 | 61 | | 0.258514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264074 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154649 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.222898 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.108856 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.179552 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.119860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9390
Printed all single excitations greater than 0.169387
Printed all double excitations greater than 0.106339
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= 0.338993
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192878 5.248475
2 0.301582 8.206470
3 0.339554 9.239734
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= 0.339554
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192873 5.248354
2 0.301575 8.206272
3 0.339541 9.239370
Converged root to diff. 0.000013 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.098701738024573
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2484 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8494 %
Double Excitation Contribution : 11.1506 %
||T1||/||T2|| : 2.8228
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 | | -0.232720 |
| 3 1 | 1 5 | 61 | | 0.883068 |
| 3 1 | 2 5 | 62 | | -0.199370 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.079525 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.085641 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075753 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.070608 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.135682 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.096967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.188520
Printed all double excitations greater than 0.066785
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2063 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7596 %
Double Excitation Contribution : 18.2404 %
||T1||/||T2|| : 2.1172
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 | | 0.819336 |
| 1 3 | 3 1 | 84 | | 0.297507 |
| 3 1 | 1 4 | 46 | | 0.188190 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113069 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.121810 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.138857 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.191982 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.112509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9443
Printed all single excitations greater than 0.180842
Printed all double excitations greater than 0.085418
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.2394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.0859 %
Double Excitation Contribution : 27.9141 %
||T1||/||T2|| : 1.6070
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 | | -0.202285 |
| 3 1 | 1 4 | 46 | | 0.758711 |
| 3 1 | 1 5 | 61 | | 0.258616 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.264416 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.154984 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.219857 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | -0.108424 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.176318 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.118250 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9394
Printed all single excitations greater than 0.169807
Printed all double excitations greater than 0.105668
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= 0.301575
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193122 5.255115
2 0.301981 8.217309
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= 0.301981
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193119 5.255031
2 0.301976 8.217177
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.136266654093845
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.9946 %
Double Excitation Contribution : 11.0054 %
||T1||/||T2|| : 2.8437
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 | | -0.232137 |
| 3 1 | 1 5 | 61 | | 0.884013 |
| 3 1 | 2 5 | 62 | | -0.199504 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.078166 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.084465 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.075425 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.069169 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.134941 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.096554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9625
Printed all single excitations greater than 0.188674
Printed all double excitations greater than 0.066349
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0951 %
Double Excitation Contribution : 17.9049 %
||T1||/||T2|| : 2.1413
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 | | 0.821682 |
| 1 3 | 3 1 | 84 | | 0.298059 |
| 3 1 | 1 4 | 46 | | 0.185357 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.109782 |
| 3 1 1 1 | 1 18 1 5 | 1 126 | 13501 | -0.119851 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | 13516 | -0.137144 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | 13474 | -0.190688 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | 13476 | -0.111923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9447
Printed all single excitations greater than 0.181213
Printed all double excitations greater than 0.084628
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193768 5.272696
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.193768
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.193765 5.272611
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.244477466206590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2726 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.3542 %
Double Excitation Contribution : 10.6458 %
||T1||/||T2|| : 2.8971
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 | | -0.230846 |
| 3 1 | 1 5 | 61 | | 0.886302 |
| 3 1 | 2 5 | 62 | | -0.199864 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.074692 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.081440 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | 9982 | 0.074593 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | -0.065598 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | 7534 | 0.133033 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | 7536 | 0.095477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9632
Printed all single excitations greater than 0.189055
Printed all double excitations greater than 0.065256
*******************************************************************************
--------------------------
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= 0.302371
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1178954238 3.2080976727
2 0.2772785393 7.5451328648
3 0.2926205090 7.9626090984
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.320346930718927
@@ 3 2 -124.160963815231341
@@ 3 3 -124.145621845476313
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7552 %
Double Excitation Contribution (+/-): 0.2200 % / 1.0248 %
||T1||/||T2|| : 8.9069
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 | | 0.936400 |
| 3 1 | 2 5 | 62 | | -0.287723 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025290 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029418 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022521 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198751
Printed all double excitations greater than 0.022314
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1410 %
Double Excitation Contribution (+/-): 1.4175 % / 6.4414 %
||T1||/||T2|| : 3.4241
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 | | -0.320923 |
| 3 1 | 1 4 | 46 | | 0.845965 |
| 3 1 | 2 4 | 47 | | -0.232784 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105834 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063512 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.077639 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.099398 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.081925 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.062546 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.191980
Printed all double excitations greater than 0.056068
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9626 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4124 %
Double Excitation Contribution (+/-): 0.9629 % / 4.6247 %
||T1||/||T2|| : 4.1106
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 | | 0.848786 |
| 1 3 | 3 1 | 84 | | 0.313232 |
| 3 1 | 1 4 | 46 | | 0.298028 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.062701 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.068345 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.079291 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.052003 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.056054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.194332
Printed all double excitations greater than 0.047276
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= 0.292621
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117910 3.208500
2 0.277460 7.550057
3 0.292715 7.965169
Converged root to diff. -0.000094 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.145527757888729
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7588 %
Double Excitation Contribution (+/-): 0.2190 % / 1.0222 %
||T1||/||T2|| : 8.9201
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 | | 0.936402 |
| 3 1 | 2 5 | 62 | | -0.287737 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025193 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029380 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022500 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198755
Printed all double excitations greater than 0.022282
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5501 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2185 %
Double Excitation Contribution (+/-): 1.3980 % / 6.3835 %
||T1||/||T2|| : 3.4425
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 | | -0.323897 |
| 3 1 | 1 4 | 46 | | 0.845178 |
| 3 1 | 2 4 | 47 | | -0.232602 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105487 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063351 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.077309 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.098316 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.080923 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.061942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192061
Printed all double excitations greater than 0.055791
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 7.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4378 %
Double Excitation Contribution (+/-): 0.9563 % / 4.6058 %
||T1||/||T2|| : 4.1205
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 | | 0.847880 |
| 1 3 | 3 1 | 84 | | 0.312772 |
| 3 1 | 1 4 | 46 | | 0.301198 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 18 1 5 | 1 126 | (-) 13501 | 0.062347 |
| 3 1 1 1 | 1 18 2 5 | 16 126 | (-) 13516 | 0.068023 |
| 1 1 3 1 | 1 17 1 5 | 82 125 | (-) 13474 | 0.078989 |
| 1 1 3 1 | 3 17 1 5 | 84 125 | (-) 13476 | 0.051841 |
| 4 1 1 2 | 4 8 3 1 | 16 83 | (+) 22756 | 0.055677 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.194358
Printed all double excitations greater than 0.047169
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= 0.277460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117935 3.209169
2 0.277705 7.556734
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= 0.277705
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.117935 3.209174
2 0.277705 7.556751
Converged root to diff. -0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.160536865230625
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7655 %
Double Excitation Contribution (+/-): 0.2173 % / 1.0172 %
||T1||/||T2|| : 8.9445
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 | | 0.936397 |
| 3 1 | 2 5 | 62 | | -0.287796 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.025037 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.029333 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022473 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.029435 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198762
Printed all double excitations greater than 0.022222
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 7.5568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3363 %
Double Excitation Contribution (+/-): 1.3634 % / 6.3003 %
||T1||/||T2|| : 3.4711
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 | | -0.327910 |
| 3 1 | 1 4 | 46 | | 0.844205 |
| 3 1 | 2 4 | 47 | | -0.232349 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.105342 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.063279 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.076918 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.096516 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.079126 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.060669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9563
Printed all single excitations greater than 0.192184
Printed all double excitations greater than 0.055367
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.117935
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118166 3.215469
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.118166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.118166 3.215474
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 -124.320075856022527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2155 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8236 %
Double Excitation Contribution (+/-): 0.2034 % / 0.9730 %
||T1||/||T2|| : 9.1653
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 | | 0.936358 |
| 3 1 | 2 5 | 62 | | -0.288283 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.023743 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (-) 9982 | -0.028796 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022180 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | 0.027601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198820
Printed all double excitations greater than 0.021693
*******************************************************************************
--------------------------
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= 0.418742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2107849607 5.7357505510
2 0.2136251353 5.8130356342
3 0.3617769262 9.8444509372
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.227457393795646
@@ 4 2 -124.224617219159654
@@ 4 3 -124.076465428282702
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7358 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.8636 %
Double Excitation Contribution : 21.1364 %
||T1||/||T2|| : 1.9316
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 | | 0.610606 |
| 3 2 | 1 1 | 31 | | 0.610606 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.136175 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.132902 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.132902 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.136342 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.136175 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.136342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9248
Printed all single excitations greater than 0.177610
Printed all double excitations greater than 0.091949
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6271 %
Double Excitation Contribution : 20.3729 %
||T1||/||T2|| : 1.9770
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 | | -0.613646 |
| 3 2 | 1 1 | 31 | | 0.613646 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.136731 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.132222 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.132222 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.132222 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.136731 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.132222 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9276
Printed all single excitations greater than 0.178468
Printed all double excitations greater than 0.090273
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8445 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.8736 %
Double Excitation Contribution : 95.1264 %
||T1||/||T2|| : 0.2263
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 | | 0.046604 |
| 3 2 | 1 1 | 31 | | 0.046604 |
| 4 1 | 1 5 | 25 | | -0.203965 |
| 4 1 | 3 5 | 27 | | -0.047639 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.889954 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.227456 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.227456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.044153
Printed all double excitations greater than 0.195065
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= 0.361777
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212415 5.780102
2 0.215166 5.854954
3 0.363811 9.899805
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= 0.363811
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.212360 5.778614
2 0.215114 5.853553
3 0.363742 9.897913
Converged root to diff. 0.000070 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.074500724820851
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.6142 %
Double Excitation Contribution : 20.3858 %
||T1||/||T2|| : 1.9762
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 | | 0.613672 |
| 3 2 | 1 1 | 31 | | 0.613672 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.133651 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.128741 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.128741 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.132436 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.133651 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.132436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9258
Printed all single excitations greater than 0.178454
Printed all double excitations greater than 0.090301
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8536 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.3946 %
Double Excitation Contribution : 19.6054 %
||T1||/||T2|| : 2.0250
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 | | -0.616773 |
| 3 2 | 1 1 | 31 | | 0.616773 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.134302 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.127857 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.127857 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.127857 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.134302 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.127857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9286
Printed all single excitations greater than 0.179326
Printed all double excitations greater than 0.088556
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 4.9617 %
Double Excitation Contribution : 95.0383 %
||T1||/||T2|| : 0.2285
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 | | 0.047274 |
| 3 2 | 1 1 | 31 | | 0.047274 |
| 4 1 | 1 5 | 25 | | -0.205793 |
| 4 1 | 3 5 | 27 | | -0.047898 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.889096 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.227744 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.227744 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9713
Printed all single excitations greater than 0.044550
Printed all double excitations greater than 0.194975
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= 0.215114
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215943 5.876113
2 0.218511 5.945985
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= 0.218511
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215873 5.874194
2 0.218442 5.944109
Converged root to diff. 0.000069 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.219800365802769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2370 %
Double Excitation Contribution : 18.7630 %
||T1||/||T2|| : 2.0808
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 | | 0.620269 |
| 3 2 | 1 1 | 31 | | 0.620269 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.127902 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.119573 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.119573 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123794 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.127902 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.123794 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9281
Printed all single excitations greater than 0.180263
Printed all double excitations greater than 0.086633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9441 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.0458 %
Double Excitation Contribution : 17.9542 %
||T1||/||T2|| : 2.1377
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 | | -0.623445 |
| 3 2 | 1 1 | 31 | | 0.623445 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.128704 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | 16725 | -0.084864 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.118283 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.118283 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.118283 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | 0.128704 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | 19200 | 0.084864 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.118283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.181158
Printed all double excitations greater than 0.084745
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215873
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215926 5.875638
Converged root to diff. -0.000053 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.222316637254224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.2614 %
Double Excitation Contribution : 18.7386 %
||T1||/||T2|| : 2.0824
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 | | 0.620364 |
| 3 2 | 1 1 | 31 | | 0.620364 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | 16723 | -0.127837 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.119425 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.119425 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.123652 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | 19198 | -0.127837 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.123652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9282
Printed all single excitations greater than 0.180290
Printed all double excitations greater than 0.086576
*******************************************************************************
--------------------------
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= 0.392414
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2116438407 5.7591218662
2 0.2130446855 5.7972407903
3 0.3147093339 8.5636765989
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.226598513739575
@@ 4 2 -124.225197669011010
@@ 4 3 -124.123533020596156
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.7591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1592 %
Double Excitation Contribution (+/-): 2.2486 % / 5.5922 %
||T1||/||T2|| : 3.4284
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 | | 0.659958 |
| 3 2 | 1 1 | 31 | | 0.659958 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.071238 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.073336 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.064869 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.064869 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.068685 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.071238 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.073336 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.068685 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9539
Printed all single excitations greater than 0.191999
Printed all double excitations greater than 0.056003
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.7972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.6811 %
Double Excitation Contribution (+/-): 2.3097 % / 6.0092 %
||T1||/||T2|| : 3.3198
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 | | -0.658543 |
| 3 2 | 1 1 | 31 | | 0.658543 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.071898 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.073856 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.066003 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.066003 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.071684 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.071898 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.073856 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.071684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9527
Printed all single excitations greater than 0.191501
Printed all double excitations greater than 0.057685
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.5637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.8666 %
Double Excitation Contribution (+/-): 11.7962 % / 85.3372 %
||T1||/||T2|| : 0.1718
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 | | -0.116765 |
| 3 2 | 1 1 | 31 | | 0.116765 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.310927 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.825667 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.235941 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.235941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.033862
Printed all double excitations greater than 0.197113
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= 0.314709
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213399 5.806880
2 0.214982 5.849969
3 0.318255 8.660168
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= 0.318255
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213327 5.804920
2 0.214901 5.847762
3 0.318101 8.655966
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= 0.318101
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.213325 5.804873
2 0.214900 5.847718
3 0.318108 8.656150
Converged root to diff. -0.000007 for root 3 in 4 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.120134685286075
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5839 %
Double Excitation Contribution (+/-): 2.1414 % / 5.2747 %
||T1||/||T2|| : 3.5333
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 | | 0.661689 |
| 3 2 | 1 1 | 31 | | 0.661689 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.069246 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.071461 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.061301 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.061301 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.065401 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.069246 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.071461 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065401 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9547
Printed all single excitations greater than 0.192441
Printed all double excitations greater than 0.054465
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.8477 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.1190 %
Double Excitation Contribution (+/-): 2.1963 % / 5.6847 %
||T1||/||T2|| : 3.4189
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 | | -0.660340 |
| 3 2 | 1 1 | 31 | | 0.660340 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.069837 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.071932 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.062544 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.062544 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.068673 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.069837 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.071932 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.068673 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9537
Printed all single excitations greater than 0.191957
Printed all double excitations greater than 0.056146
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.6562 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 2.9334 %
Double Excitation Contribution (+/-): 11.5303 % / 85.5362 %
||T1||/||T2|| : 0.1738
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 | | -0.118188 |
| 3 2 | 1 1 | 31 | | 0.118188 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 4 5 | 46 61 | (+) 6526 | 0.307239 |
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.827296 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.236659 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.236659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9585
Printed all single excitations greater than 0.034255
Printed all double excitations greater than 0.197045
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= 0.214900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215344 5.859816
2 0.217136 5.908563
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= 0.217136
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215296 5.858498
2 0.217081 5.907077
Converged root to diff. 0.000055 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.221161266362216
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0606 %
Double Excitation Contribution (+/-): 2.0186 % / 4.9209 %
||T1||/||T2|| : 3.6620
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 | | 0.663634 |
| 3 2 | 1 1 | 31 | | 0.663634 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.066915 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.069236 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.057239 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.057239 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061630 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.066915 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.069236 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192936
Printed all double excitations greater than 0.052686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 5.9071 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6127 %
Double Excitation Contribution (+/-): 2.0667 % / 5.3206 %
||T1||/||T2|| : 3.5407
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 | | -0.662370 |
| 3 2 | 1 1 | 31 | | 0.662370 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.067429 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.069620 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.058597 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.058597 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.065191 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.067429 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.069620 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.065191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9548
Printed all single excitations greater than 0.192471
Printed all double excitations greater than 0.054359
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.215296
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.215339 5.859669
Converged root to diff. -0.000043 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.222903489776016
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.8597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0665 %
Double Excitation Contribution (+/-): 2.0171 % / 4.9164 %
||T1||/||T2|| : 3.6637
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 | | 0.663654 |
| 3 2 | 1 1 | 31 | | 0.663654 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | -0.066895 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | 0.069210 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.057201 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.057201 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.061585 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | -0.066895 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | 0.069210 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.061585 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9558
Printed all single excitations greater than 0.192942
Printed all double excitations greater than 0.052663
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0452352985
Total MP2 energy: -124.4079377261
Total CC2 energy: -124.4212144263
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2004095 | 5.45342 | 43984.795 | 87.01 |
| ^1A1 | 2 | 0.2007392 | 5.46239 | 44057.164 | 89.76 |
| ^1A1 | 3 | 0.3316579 | 9.02487 | 72790.497 | 93.99 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.1955281 | 5.32059 | 42913.453 | 96.01 |
| ^3A1 | 2 | 0.1999879 | 5.44195 | 43892.266 | 95.75 |
| ^3A1 | 3 | 0.2306293 | 6.27574 | 50617.281 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1903006 | 5.17834 | 41766.146 | 93.15 |
| ^1B1 | 2 | 0.3080266 | 8.38183 | 67604.015 | 90.81 |
| ^1B1 | 3 | 0.3587391 | 9.76179 | 78734.141 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1074858 | 2.92484 | 23590.406 | 99.29 |
| ^3B1 | 2 | 0.2839999 | 7.72803 | 62330.767 | 97.07 |
| ^3B1 | 3 | 0.2965695 | 8.07007 | 65089.475 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1903006 | 5.17834 | 41766.146 | 93.15 |
| ^1B2 | 2 | 0.3080266 | 8.38183 | 67604.015 | 90.81 |
| ^1B2 | 3 | 0.3587391 | 9.76179 | 78734.141 | 92.61 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1074858 | 2.92484 | 23590.406 | 99.29 |
| ^3B2 | 2 | 0.2839999 | 7.72803 | 62330.767 | 97.07 |
| ^3B2 | 3 | 0.2965695 | 8.07007 | 65089.475 | 96.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2007382 | 5.46236 | 44056.932 | 87.48 |
| ^1A2 | 2 | 0.2026770 | 5.51512 | 44482.456 | 88.22 |
| ^1A2 | 3 | 0.4963646 | 13.50677 | 108939.441 | 88.01 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.1999875 | 5.44194 | 43892.192 | 95.75 |
| ^3A2 | 2 | 0.2023190 | 5.50538 | 44403.883 | 95.48 |
| ^3A2 | 3 | 0.4972176 | 13.52998 | 109126.650 | 95.25 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2208049524
2 ^1A1 -124.2204752151
3 ^1A1 -124.0895565160
1 ^3A1 -124.2256863436
2 ^3A1 -124.2212265476
3 ^3A1 -124.1905851221
1 ^1B1 -124.2309138618
2 ^1B1 -124.1131878650
3 ^1B1 -124.0624752818
1 ^3B1 -124.3137286285
2 ^3B1 -124.1372145529
3 ^3B1 -124.1246449527
1 ^1B2 -124.2309138618
2 ^1B2 -124.1131878650
3 ^1B2 -124.0624752818
1 ^3B2 -124.3137286285
2 ^3B2 -124.1372145529
3 ^3B2 -124.1246449527
1 ^1A2 -124.2204762717
2 ^1A2 -124.2185374439
3 ^1A2 -123.9248498074
1 ^3A2 -124.2212268813
2 ^3A2 -124.2188954474
3 ^3A2 -123.9239968194
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.4212144263
Total CCSD energy: -124.4195171339
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2412688 | 6.56526 | 52952.380 | 92.09 |
| ^1A1 | 2 | 0.2572311 | 6.99961 | 56455.705 | 92.20 |
| ^1A1 | 3 | 0.3482017 | 9.47505 | 76421.437 | 91.90 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2281499 | 6.20827 | 50073.117 | 97.96 |
| ^3A1 | 2 | 0.2334487 | 6.35246 | 51236.077 | 98.47 |
| ^3A1 | 3 | 0.2374217 | 6.46057 | 52108.049 | 97.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1980077 | 5.38806 | 43457.658 | 92.80 |
| ^1B1 | 2 | 0.3123531 | 8.49956 | 68553.587 | 91.08 |
| ^1B1 | 3 | 0.3623434 | 9.85986 | 79525.176 | 87.15 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1162351 | 3.16292 | 25510.661 | 99.24 |
| ^3B1 | 2 | 0.2907037 | 7.91045 | 63802.083 | 97.38 |
| ^3B1 | 3 | 0.3023711 | 8.22794 | 66362.785 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1980077 | 5.38806 | 43457.658 | 92.80 |
| ^1B2 | 2 | 0.3123531 | 8.49956 | 68553.587 | 91.08 |
| ^1B2 | 3 | 0.3623434 | 9.85986 | 79525.176 | 87.15 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1162351 | 3.16292 | 25510.661 | 99.24 |
| ^3B2 | 2 | 0.2907037 | 7.91045 | 63802.083 | 97.38 |
| ^3B2 | 3 | 0.3023711 | 8.22794 | 66362.785 | 97.12 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2412678 | 6.56523 | 52952.161 | 91.32 |
| ^1A2 | 2 | 0.2431072 | 6.61528 | 53355.858 | 92.17 |
| ^1A2 | 3 | 0.4187425 | 11.39456 | 91903.348 | 8.12 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2374188 | 6.46049 | 52107.398 | 97.16 |
| ^3A2 | 2 | 0.2410954 | 6.56054 | 52914.329 | 96.88 |
| ^3A2 | 3 | 0.3924137 | 10.67812 | 86124.852 | 3.59 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1782483380
2 ^1A1 -124.1622860130
3 ^1A1 -124.0713154437
1 ^3A1 -124.1913672213
2 ^3A1 -124.1860683865
3 ^3A1 -124.1820953912
1 ^1B1 -124.2215094733
2 ^1B1 -124.1071640038
3 ^1B1 -124.0571737656
1 ^3B1 -124.3032820069
2 ^3B1 -124.1288134506
3 ^3B1 -124.1171460365
1 ^1B2 -124.2215094733
2 ^1B2 -124.1071640038
3 ^1B2 -124.0571737656
1 ^3B2 -124.3032820069
2 ^3B2 -124.1288134506
3 ^3B2 -124.1171460365
1 ^1A2 -124.1782493325
2 ^1A2 -124.1764099534
3 ^1A2 -124.0007746672
1 ^3A2 -124.1820983570
2 ^3A2 -124.1784217069
3 ^3A2 -124.0271034307
Total SCF energy: -124.0452352985
Total RSTAR energy: -124.4195171339
Total CC3 energy: -124.4382423545
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2159253 | 5.87563 | 47390.124 | 83.87 |
| ^1A1 | 2 | 0.2204696 | 5.99928 | 48387.491 | 79.74 |
| ^1A1 | 3 | 0.3373007 | 9.17842 | 74028.951 | 87.48 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2105538 | 5.72946 | 46211.223 | 93.41 |
| ^3A1 | 2 | 0.2153335 | 5.85952 | 47260.229 | 93.07 |
| ^3A1 | 3 | 0.2307236 | 6.27831 | 50637.970 | 98.27 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.1937649 | 5.27261 | 42526.477 | 89.35 |
| ^1B1 | 2 | 0.3019757 | 8.21718 | 66276.005 | 82.10 |
| ^1B1 | 3 | 0.3395406 | 9.23937 | 74520.551 | 72.09 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1181665 | 3.21547 | 25934.548 | 98.82 |
| ^3B1 | 2 | 0.2777055 | 7.55675 | 60949.309 | 92.34 |
| ^3B1 | 3 | 0.2927146 | 7.96517 | 64243.428 | 94.44 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.1937649 | 5.27261 | 42526.477 | 89.35 |
| ^1B2 | 2 | 0.3019757 | 8.21718 | 66276.005 | 82.10 |
| ^1B2 | 3 | 0.3395406 | 9.23937 | 74520.551 | 72.09 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1181665 | 3.21547 | 25934.548 | 98.82 |
| ^3B2 | 2 | 0.2777055 | 7.55675 | 60949.309 | 92.34 |
| ^3B2 | 3 | 0.2927146 | 7.96517 | 64243.428 | 94.44 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.2159257 | 5.87564 | 47390.217 | 81.26 |
| ^1A2 | 2 | 0.2184420 | 5.94411 | 47942.474 | 82.05 |
| ^1A2 | 3 | 0.3637416 | 9.89791 | 79832.059 | 4.96 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.2153389 | 5.85967 | 47261.418 | 93.07 |
| ^3A2 | 2 | 0.2170811 | 5.90708 | 47643.791 | 92.61 |
| ^3A2 | 3 | 0.3181077 | 8.65615 | 69816.563 | 2.93 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.2223170617
2 ^1A1 -124.2177727199
3 ^1A1 -124.1009416306
1 ^3A1 -124.2276885274
2 ^3A1 -124.2229089042
3 ^3A1 -124.2075187827
1 ^1B1 -124.2444774662
2 ^1B1 -124.1362666541
3 ^1B1 -124.0987017380
1 ^3B1 -124.3200758560
2 ^3B1 -124.1605368652
3 ^3B1 -124.1455277579
1 ^1B2 -124.2444774662
2 ^1B2 -124.1362666541
3 ^1B2 -124.0987017380
1 ^3B2 -124.3200758560
2 ^3B2 -124.1605368652
3 ^3B2 -124.1455277579
1 ^1A2 -124.2223166373
2 ^1A2 -124.2198003658
3 ^1A2 -124.0745007248
1 ^3A2 -124.2229034898
2 ^3A2 -124.2211612664
3 ^3A2 -124.1201346853
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 34106.079 3455.356
Date and time (Linux) : Wed Oct 9 16:50:15 2019
Host name : nazare072.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 9 hours 28 minutes 27 seconds
Total wall time used in DALTON: 57 minutes 36 seconds
Date and time (Linux) : Wed Oct 9 16:50:15 2019
Host name : nazare072.cluster
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