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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-22.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:22:20 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.200
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.80714165 Isotope 1
5 : 0.00000000 0.00000000 -1.39285835 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.3928583483
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8071416517
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 : 1.164190 0.000000
Max interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1642 Angstrom ( 2.2000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.164190
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 9.446954 0.000000 1.000000 0.000000
IC 9.446954 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 53496.50 MHz ( 1.784451 cm-1)
@ Nuclear repulsion energy : 20.454545454545 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 0.29998312 0.76248100 2.54336284
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: 0.68 seconds
Total wall time used in HERMIT: 0.18 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.385446 -7.710694 -1.752730 -0.796291 -0.383444
-0.156495
Huckel EWMO eigenvalues for symmetry : 2
-0.779080 -0.260820
Huckel EWMO eigenvalues for symmetry : 3
-0.779080 -0.260820
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:22:21 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.922039420 2.03D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.997061
@ MULPOP B 0.40; F -0.40;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.133215054 4.36D-01 -2.11D-01 5 1 1 0
Virial theorem: -V/T = 1.996349
@ MULPOP B 0.04; F -0.04;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.146197323 1.06D-01 -1.30D-02 5 1 1 0
Virial theorem: -V/T = 1.998591
@ MULPOP B 0.02; F -0.02;
3 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 4 -124.147476451 3.82D-02 -1.28D-03 5 1 1 0
Virial theorem: -V/T = 1.997859
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 5 -124.147576371 1.41D-02 -9.99D-05 5 1 1 0
Virial theorem: -V/T = 1.998368
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 6 -124.147588082 2.39D-03 -1.17D-05 5 1 1 0
Virial theorem: -V/T = 1.998199
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 7 -124.147588435 2.11D-04 -3.53D-07 5 1 1 0
Virial theorem: -V/T = 1.998220
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 8 -124.147588441 3.73D-05 -5.88D-09 5 1 1 0
Virial theorem: -V/T = 1.998219
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 9 -124.147588441 4.93D-06 -2.36D-10 5 1 1 0
Virial theorem: -V/T = 1.998219
@ MULPOP B 0.02; F -0.02;
-----------------------------------------------------------------------------
@ 10 -124.147588441 7.76D-07 -4.66D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.147588441126 7.76D-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 -26.40227515 -7.68385892 -1.75550604 -0.89640011 -0.39204170
0.16677275 0.22837031 0.53662856 0.54107561 0.75686448
0.85114867 1.00484527 1.22274562 1.75437848 1.91276558
2.04061804 2.09315826 2.37735835 2.62416011 3.22293763
3.36071240 3.63448758 4.72598339 6.27790495 7.42313372
2 B1 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930
1.19523093 1.91393521 1.96763697 2.21826306 2.46166720
3.30968913 4.43284429 7.28758351 7.55466933 9.06505043
9.65187404
3 B2 -0.78513172 0.10369344 0.32153628 0.67615112 0.97070930
1.19523093 1.91393521 1.96763697 2.21826306 2.46166720
3.30968913 4.43284429 7.28758351 7.55466933 9.06505043
9.65187404
4 A2 0.54107561 1.75437848 2.04061804 2.62416011 7.42313372
8.90823794
E(LUMO) : 0.10369344 au (symmetry 2)
- E(HOMO) : -0.39204170 au (symmetry 1)
------------------------------------------
gap : 0.49573515 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.388 0.078
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.147588441126
@ Nuclear repulsion: 20.454545454545
@ Electronic energy: -144.602133895672
@ Final gradient norm: 0.000000776065
Date and time (Linux) : Wed Oct 9 16:22:21 2019
Host name : nazare078.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 0.0013 0.9989 -0.0323 0.0264 0.0020 0.0033 -0.0489
2 B :s 0.0049 0.0014 0.2212 -0.3932 0.7565 -0.0654 0.1794
3 B :s -0.0000 0.0047 -0.0064 -0.0045 -0.0258 -0.6165 0.8526
4 B :s -0.0024 -0.0055 -0.0702 0.1601 0.2344 2.9235 -3.5700
5 B :pz -0.0003 0.0182 0.2794 -0.4312 -0.5810 0.3653 -0.0372
6 B :pz 0.0042 -0.0096 -0.0896 0.1302 0.0624 -0.5489 -0.9012
7 B :pz 0.0003 -0.0061 -0.0965 0.1687 0.1120 0.9744 0.9989
8 B :dxx -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324
9 B :dyy -0.0001 -0.0007 -0.0112 0.0121 0.0067 -0.0767 0.1324
10 B :dzz 0.0001 0.0025 0.0178 -0.0208 -0.0162 -0.1028 0.0696
11 B :dxx 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797
12 B :dyy 0.0001 0.0011 -0.0112 0.0091 -0.0042 -0.4651 0.6797
13 B :dzz 0.0010 0.0019 0.0055 -0.0109 -0.0292 -0.4272 0.6465
14 B :fxxz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613
15 B :fyyz -0.0002 -0.0002 -0.0014 -0.0004 0.0014 0.0445 0.0613
16 B :fzzz -0.0001 0.0008 0.0060 -0.0067 -0.0016 0.0435 0.0427
17 F :s 0.9945 0.0000 -0.0063 0.0012 -0.0048 -0.0207 -0.0021
18 F :s -0.0184 0.0046 0.9225 0.2489 -0.1192 -0.2707 -0.0797
19 F :s 0.0072 -0.0017 0.0018 -0.0009 0.0005 0.0868 0.0365
20 F :s -0.0053 -0.0030 -0.1170 0.2020 0.0007 -0.7344 -0.0786
21 F :pz -0.0023 -0.0063 -0.1371 0.8927 0.1757 -0.0671 0.1136
22 F :pz 0.0011 0.0098 0.0106 -0.0243 -0.0062 0.0627 -0.1150
23 F :pz 0.0025 0.0024 0.0468 -0.0929 -0.0099 -0.0891 -0.1308
27 F :dxx 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238
28 F :dyy 0.0031 -0.0008 0.0021 0.0012 0.0019 0.0642 0.0238
29 F :dzz 0.0029 -0.0017 0.0113 -0.0155 -0.0009 0.0782 0.0459
Orbital 8 9 10 11 12 13 14
1 B :s 0.1687 -0.0000 -0.1042 0.4245 -0.1449 -0.1034 -0.0000
2 B :s 0.6916 -0.0000 -1.0216 2.3371 -0.9608 -0.7830 -0.0000
3 B :s -0.3764 0.0000 1.9204 -0.0052 0.7198 0.0609 0.0000
4 B :s 1.1098 0.0000 -3.9584 -0.7149 -1.4003 -0.2576 -0.0000
5 B :pz 0.1088 -0.0000 -0.0102 0.5336 2.0328 -2.6532 -0.0000
6 B :pz -1.1899 0.0000 3.1240 0.8131 -4.2211 2.9912 0.0000
7 B :pz 0.7465 -0.0000 -0.1753 -0.9516 -0.4151 0.1064 0.0000
8 B :dxx -0.0564 0.0247 0.2542 0.0139 0.0719 -0.0713 0.1288
9 B :dyy -0.0564 -0.0247 0.2542 0.0139 0.0719 -0.0713 -0.1288
10 B :dzz -0.0464 -0.0000 0.3577 -0.0175 0.0036 0.2325 -0.0000
11 B :dxx -0.5868 -0.5108 1.1131 -0.2748 0.7311 0.2345 -0.1246
12 B :dyy -0.5868 0.5108 1.1131 -0.2748 0.7311 0.2345 0.1246
13 B :dzz 0.3036 -0.0000 2.3650 -0.2575 -0.1718 -0.4196 0.0000
14 B :fxxz 0.0813 -0.0150 -0.1292 0.0033 0.3318 -0.2688 0.3787
15 B :fyyz 0.0813 0.0150 -0.1292 0.0033 0.3318 -0.2688 -0.3787
16 B :fzzz 0.1360 -0.0000 -0.0408 -0.0230 0.2346 -0.2166 -0.0000
17 F :s 0.0056 0.0000 0.0505 0.0240 0.0399 0.0049 0.0000
18 F :s 0.1171 0.0000 -0.0810 -0.2991 0.2401 0.0644 0.0000
19 F :s 0.0414 -0.0000 -0.0245 -0.3663 0.2511 -0.4010 -0.0000
20 F :s -1.0675 0.0000 -3.5279 1.0536 0.0095 2.6753 -0.0000
21 F :pz -0.3231 0.0000 -0.1112 0.1414 0.0226 -0.6383 -0.0000
22 F :pz -0.0290 -0.0000 0.1599 -0.5090 -1.2103 -0.1727 -0.0000
23 F :pz 0.1685 -0.0000 1.1909 1.4038 1.2098 0.5354 0.0000
24 F :dxx 0.0031 -0.0034 -0.0074 -0.0417 0.0142 -0.0345 0.0039
25 F :dyy 0.0031 0.0034 -0.0074 -0.0417 0.0142 -0.0345 -0.0039
26 F :dzz 0.0019 -0.0000 -0.0058 -0.0248 0.0222 -0.0329 -0.0000
27 F :dxx 0.0274 -0.0096 0.0217 -0.2646 0.1716 -0.2448 0.1929
28 F :dyy 0.0274 0.0096 0.0217 -0.2646 0.1716 -0.2448 -0.1929
29 F :dzz 0.0571 -0.0000 -0.0992 -0.2639 0.3014 -0.4778 0.0000
30 F :fxxz 0.0086 0.0005 -0.0117 0.0326 0.0844 0.0007 0.0011
31 F :fyyz 0.0086 -0.0005 -0.0117 0.0326 0.0844 0.0007 -0.0011
32 F :fzzz -0.0001 -0.0000 0.0012 0.0368 0.0672 0.0200 -0.0000
Orbital 15
1 B :s 0.2555
2 B :s 0.3982
3 B :s -3.7667
4 B :s 3.0939
5 B :pz 2.2144
6 B :pz -8.4157
7 B :pz -0.6668
8 B :dxx -0.4507
9 B :dyy -0.4507
10 B :dzz -0.8175
11 B :dxx -1.1332
12 B :dyy -1.1332
13 B :dzz -2.7840
14 B :fxxz 0.2275
15 B :fyyz 0.2275
16 B :fzzz 0.1295
17 F :s -0.3768
18 F :s -1.5935
19 F :s -0.9470
20 F :s 13.3547
21 F :pz 0.1680
22 F :pz -0.4930
23 F :pz -3.4101
24 F :dxx -0.0433
25 F :dyy -0.0433
26 F :dzz -0.0660
27 F :dxx -0.7721
28 F :dyy -0.7721
29 F :dzz -0.6343
30 F :fxxz 0.0406
31 F :fyyz 0.0406
32 F :fzzz 0.0158
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000
2 B :px 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000
3 B :px 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 0.0000
4 B :dxz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 -0.0000
5 B :dxz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000
6 B :fxxx -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040
7 B :fxyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121
8 B :fxzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000
9 F :px -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000
10 F :px -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000
11 F :px 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000
12 F :dxz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000
13 F :dxz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000
14 F :fxxx 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015
15 F :fxyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044
16 F :fxzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 -0.0000
Orbital 8 9 10 11
1 B :px 0.3658 -0.4503 -0.2960 0.5069
2 B :px -0.3482 0.6443 5.5998 -0.1674
3 B :px 0.0224 0.2139 -0.6096 0.0342
4 B :dxz -0.9479 -0.1900 -0.0208 0.8853
5 B :dxz 0.8485 0.6565 0.2088 0.5661
6 B :fxxx 0.0666 -0.1755 -0.8691 -0.0068
7 B :fxyy 0.0666 -0.1755 -0.8691 -0.0068
8 B :fxzz 0.0867 0.7961 -0.7504 0.6819
9 F :px 0.3483 0.0333 0.0877 -1.2099
10 F :px 0.0698 -0.7740 0.0188 1.5051
11 F :px -0.8289 -0.5939 -0.3830 -1.1011
12 F :dxz 0.0142 -0.0328 0.0008 -0.0071
13 F :dxz 0.3870 0.0108 0.0639 1.3916
14 F :fxxx -0.0006 0.0479 0.0029 -0.1218
15 F :fxyy -0.0006 0.0479 0.0029 -0.1218
16 F :fxzz 0.0040 0.0193 0.0047 -0.1285
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2892 -0.6668 0.3023 -0.0918 -0.7688 4.6053 0.0000
2 B :py 0.0876 0.4268 1.8264 -0.4583 0.7303 -7.2561 -0.0000
3 B :py 0.0791 -0.7117 -1.2738 -0.0259 -0.3599 -0.7477 -0.0000
4 B :dyz -0.0389 0.0078 0.0231 0.0545 -0.1300 -0.0065 0.0000
5 B :dyz -0.0204 -0.0075 -0.0891 -1.4100 -0.7887 -0.4379 -0.0000
6 B :fxxy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 0.6121
7 B :fyyy -0.0007 -0.0339 -0.1146 0.0213 -0.0745 0.4913 -0.2040
8 B :fyzz -0.0137 -0.0312 -0.1220 -0.0309 -0.1917 0.4666 0.0000
9 F :py -0.9170 0.3199 -0.1534 0.2996 -0.2060 -0.0866 0.0000
10 F :py -0.0093 -0.0591 0.0043 0.1753 -1.1691 -0.2964 -0.0000
11 F :py 0.0173 0.1613 -0.0890 0.5902 2.2344 0.9312 0.0000
12 F :dyz 0.0055 0.0025 -0.0068 0.0123 0.0216 0.0054 -0.0000
13 F :dyz 0.0204 0.0041 -0.0269 -0.0334 -0.0198 -0.0592 -0.0000
14 F :fxxy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 0.0044
15 F :fyyy 0.0006 0.0048 -0.0002 -0.0120 0.0791 0.0153 -0.0015
16 F :fyzz -0.0026 0.0048 0.0001 -0.0116 0.0832 0.0272 0.0000
Orbital 8 9 10 11
1 B :py 0.3658 -0.4503 -0.2960 0.5069
2 B :py -0.3482 0.6443 5.5998 -0.1674
3 B :py 0.0224 0.2139 -0.6096 0.0342
4 B :dyz -0.9479 -0.1900 -0.0208 0.8853
5 B :dyz 0.8485 0.6565 0.2088 0.5661
6 B :fxxy 0.0666 -0.1755 -0.8691 -0.0068
7 B :fyyy 0.0666 -0.1755 -0.8691 -0.0068
8 B :fyzz 0.0867 0.7961 -0.7504 0.6819
9 F :py 0.3483 0.0333 0.0877 -1.2099
10 F :py 0.0698 -0.7740 0.0188 1.5051
11 F :py -0.8289 -0.5939 -0.3830 -1.1011
12 F :dyz 0.0142 -0.0328 0.0008 -0.0071
13 F :dyz 0.3870 0.0108 0.0639 1.3916
14 F :fxxy -0.0006 0.0479 0.0029 -0.1218
15 F :fyyy -0.0006 0.0479 0.0029 -0.1218
16 F :fyzz 0.0040 0.0193 0.0047 -0.1285
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0495 -0.2575 1.1503 -0.2179 0.1207 0.0483
2 B :dxy -1.0216 0.2492 -0.5925 -0.0927 -0.0188 0.0691
3 B :fxyz -0.0300 -0.7575 -0.2774 -0.7268 0.1787 0.1619
4 F :dxy -0.0067 -0.0078 -0.0020 -0.0075 -0.1290 1.1666
5 F :dxy -0.0192 -0.3858 0.0317 1.0401 -0.0234 -0.6737
6 F :fxyz 0.0010 -0.0023 -0.0134 0.0058 1.0110 0.1420
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 16:22:21 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4023
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6839
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4682160277223062
Iter. 1: Coupled cluster CC2 energy : -124.4680346686439378
Iter. 2: Coupled cluster CC2 energy : -124.4715759536628497
Iter. 3: Coupled cluster CC2 energy : -124.4726154961588946
Iter. 4: Coupled cluster CC2 energy : -124.4725163159539534
Iter. 5: Coupled cluster CC2 energy : -124.4725158563581715
Iter. 6: Coupled cluster CC2 energy : -124.4725230056476306
Iter. 7: Coupled cluster CC2 energy : -124.4725233309873573
Iter. 8: Coupled cluster CC2 energy : -124.4725232165994555
Iter. 9: Coupled cluster CC2 energy : -124.4725232279529763
Iter. 10: Coupled cluster CC2 energy : -124.4725232432813868
Iter. 11: Coupled cluster CC2 energy : -124.4725232452417885
CC2 energy converged to within 0.10D-07 is -124.472523245242
Final 2-norm of the CC vector function: 1.26903197D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1475884411
Total MP2 energy: -124.4682160277
Total CC2 energy: -124.4725232452
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3456672041 9.4060831008
2 0.4095621400 11.1447527492
3 0.5017463397 13.6532124264
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.126856041096360
@@ 1 2 -124.062961105248746
@@ 1 3 -123.970776905509894
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3230 %
Double Excitation Contribution : 2.6770 %
||T1||/||T2|| : 6.0296
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.959574 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.070616 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.059861 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.037629 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.042044 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.036369 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.036369 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9670
Printed all single excitations greater than 0.197305
Printed all double excitations greater than 0.032723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1448 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6531 %
Double Excitation Contribution : 2.3469 %
||T1||/||T2|| : 6.4505
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.960682 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.041727 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.080043 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.050241 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.050243 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0696 %
Double Excitation Contribution : 4.9304 %
||T1||/||T2|| : 4.3912
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.639998 |
| 2 2 | 2 1 | 83 | | -0.245829 |
| 3 3 | 1 1 | 97 | | -0.639988 |
| 3 3 | 2 1 | 98 | | 0.245842 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.066154 |
| 2 2 2 2 | 2 1 1 1 | 83 82 | 3485 | 0.055156 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.066150 |
| 3 3 3 3 | 2 1 1 1 | 98 97 | 4850 | -0.055160 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.195007
Printed all double excitations greater than 0.044409
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3086165116 8.3978824711
2 0.3551453633 9.6639969314
3 0.4704537704 12.8016982986
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.163906733626533
@@ 1 2 -124.117377881932214
@@ 1 3 -124.002069474870694
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4401 %
Double Excitation Contribution (+/-): 0.1318 % / 0.4281 %
||T1||/||T2|| : 13.3262
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.958993 |
| 1 1 | 3 3 | 57 | | -0.247518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.027767 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.025897 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.015921 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.015921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014966
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.6640 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6736 %
Double Excitation Contribution (+/-): 0.0539 % / 0.2724 %
||T1||/||T2|| : 17.4759
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.023252 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.013231 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.016609 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.011960 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.011535 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.011533 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.199673
Printed all double excitations greater than 0.011426
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4778 %
Double Excitation Contribution (+/-): 0.7255 % / 0.7967 %
||T1||/||T2|| : 8.0433
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.637819 |
| 2 2 | 2 1 | 83 | | -0.261918 |
| 3 3 | 1 1 | 97 | | 0.638052 |
| 3 3 | 2 1 | 98 | | -0.262001 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.047279 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198472
Printed all double excitations greater than 0.024675
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2512503260 6.8368691546
2 0.4314692527 11.7408756108
3 0.5992526263 16.3064934541
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.221272919207138
@@ 2 2 -124.041053992512417
@@ 2 3 -123.873270618905536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1928 %
Double Excitation Contribution : 2.8072 %
||T1||/||T2|| : 5.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.947934 |
| 2 1 | 2 3 | 32 | | -0.241945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056526 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.033912 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062546 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.045152 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.036963 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9403 %
Double Excitation Contribution : 3.0597 %
||T1||/||T2|| : 5.6288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.247535 |
| 2 1 | 2 3 | 32 | | 0.942473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062683 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106320 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.037228 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.043062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1328 %
Double Excitation Contribution : 5.8672 %
||T1||/||T2|| : 4.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.248252 |
| 2 1 | 1 2 | 16 | | -0.874388 |
| 2 1 | 2 2 | 17 | | 0.307875 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.086654 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.049215 |
| 1 1 2 1 | 17 22 1 1 | 62 22 | 1700 | 0.054338 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.077409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048445
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 46
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410992212 3.8395051206
2 0.4100992179 11.1593673833
3 0.5772732868 15.7084052009
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.331424024014098
@@ 2 2 -124.062424027312375
@@ 2 3 -123.895249958454414
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7056 %
Double Excitation Contribution (+/-): 0.0618 % / 0.2326 %
||T1||/||T2|| : 18.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.897464 |
| 2 1 | 2 3 | 32 | | -0.431872 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014209 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.0839 % / 0.4240 %
||T1||/||T2|| : 13.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.427605 |
| 2 1 | 2 3 | 32 | | 0.893969 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015293 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.016648 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.024429 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.025092 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.018815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0305 %
Double Excitation Contribution (+/-): 0.6277 % / 1.3417 %
||T1||/||T2|| : 7.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.902812 |
| 2 1 | 2 2 | 17 | | 0.377912 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.037215 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | 0.034868 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.039263 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028068
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2512503260 6.8368691546
2 0.4314692527 11.7408756108
3 0.5992526263 16.3064934541
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.221272919207138
@@ 3 2 -124.041053992512431
@@ 3 3 -123.873270618905536
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1928 %
Double Excitation Contribution : 2.8072 %
||T1||/||T2|| : 5.8841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.947934 |
| 3 1 | 2 3 | 32 | | -0.241945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.056526 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.033912 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.062546 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.045152 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.036963 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.045152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197173
Printed all double excitations greater than 0.033509
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9403 %
Double Excitation Contribution : 3.0597 %
||T1||/||T2|| : 5.6288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.247535 |
| 3 1 | 2 3 | 32 | | 0.942473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.062683 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.106320 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.037228 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.043062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.196917
Printed all double excitations greater than 0.034984
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.3065 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1328 %
Double Excitation Contribution : 5.8672 %
||T1||/||T2|| : 4.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.248252 |
| 3 1 | 1 2 | 16 | | -0.874388 |
| 3 1 | 2 2 | 17 | | 0.307875 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.077409 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.086654 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.049215 |
| 1 1 3 1 | 11 22 1 1 | 62 22 | 1700 | 0.054338 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048445
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 52
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1410992212 3.8395051206
2 0.4100992179 11.1593673833
3 0.5772732868 15.7084052009
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.331424024014098
@@ 3 2 -124.062424027312375
@@ 3 3 -123.895249958454428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7056 %
Double Excitation Contribution (+/-): 0.0618 % / 0.2326 %
||T1||/||T2|| : 18.4034
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.897464 |
| 3 1 | 2 3 | 32 | | -0.431872 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.014209 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015495 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199705
Printed all double excitations greater than 0.010852
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4921 %
Double Excitation Contribution (+/-): 0.0839 % / 0.4240 %
||T1||/||T2|| : 13.9964
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.427605 |
| 3 1 | 2 3 | 32 | | 0.893969 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.015293 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.016648 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.024429 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.025092 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.018815 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014253
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0305 %
Double Excitation Contribution (+/-): 0.6277 % / 1.3417 %
||T1||/||T2|| : 7.0551
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.902812 |
| 3 1 | 2 2 | 17 | | 0.377912 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.039263 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.037215 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | -0.034868 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.198021
Printed all double excitations greater than 0.028068
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5008245452 13.6281291199
2 0.5017459597 13.6532020851
3 0.6225939185 16.9416423237
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.971698700089746
@@ 4 2 -123.970777285545779
@@ 4 3 -123.849929326720925
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.6281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6598 %
Double Excitation Contribution : 5.3402 %
||T1||/||T2|| : 4.2102
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.637724 |
| 2 3 | 2 1 | 35 | | 0.246480 |
| 3 2 | 1 1 | 19 | | 0.637724 |
| 3 2 | 2 1 | 20 | | -0.246480 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.060149 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.060149 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.060149 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.060149 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194587
Printed all double excitations greater than 0.046218
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0794 %
Double Excitation Contribution : 5.9206 %
||T1||/||T2|| : 3.9862
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.636657 |
| 2 3 | 2 1 | 35 | | -0.244540 |
| 3 2 | 1 1 | 19 | | 0.636657 |
| 3 2 | 2 1 | 20 | | -0.244540 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.069071 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.062535 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.069071 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.062535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048665
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.9416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7621 %
Double Excitation Contribution : 6.2379 %
||T1||/||T2|| : 3.8770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.966380 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.184684 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.059914 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.059914 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.060549 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | 7473 | 0.067749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.193662
Printed all double excitations greater than 0.049952
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 13
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4860346968 13.2256768753
2 0.4999971811 13.6056153976
3 0.6072891807 16.5251792233
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.986488548394874
@@ 4 2 -123.972526064185558
@@ 4 3 -123.865234064515491
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3403 %
Double Excitation Contribution (+/-): 0.4469 % / 1.2127 %
||T1||/||T2|| : 7.6976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.641556 |
| 2 3 | 2 1 | 35 | | -0.254948 |
| 3 2 | 1 1 | 19 | | 0.641556 |
| 3 2 | 2 1 | 20 | | -0.254948 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.028626 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.028626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.198333
Printed all double excitations greater than 0.025765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0938 %
Double Excitation Contribution (+/-): 0.4791 % / 1.4271 %
||T1||/||T2|| : 7.1735
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.649565 |
| 2 3 | 2 1 | 35 | | -0.249789 |
| 3 2 | 1 1 | 19 | | -0.649565 |
| 3 2 | 2 1 | 20 | | 0.249789 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.033940 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.198085
Printed all double excitations greater than 0.027613
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5252 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5842 %
Double Excitation Contribution (+/-): 0.0652 % / 0.3506 %
||T1||/||T2|| : 15.4756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 13 | | 0.990065 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.021338 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.020570 |
| 2 1 3 1 | 12 2 1 2 | 45 29 | (-) 7473 | -0.019582 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9907
Printed all single excitations greater than 0.199584
Printed all double excitations greater than 0.012897
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4725232452417885
Iter. 1: Coupled cluster CCSD energy : -124.4719077617581746
Iter. 2: Coupled cluster CCSD energy : -124.4798369194493830
Iter. 3: Coupled cluster CCSD energy : -124.4806344675509564
Iter. 4: Coupled cluster CCSD energy : -124.4802999359925906
Iter. 5: Coupled cluster CCSD energy : -124.4803474696411314
Iter. 6: Coupled cluster CCSD energy : -124.4803282754375715
Iter. 7: Coupled cluster CCSD energy : -124.4803281892918534
Iter. 8: Coupled cluster CCSD energy : -124.4803283318102558
Iter. 9: Coupled cluster CCSD energy : -124.4803283635058051
Iter. 10: Coupled cluster CCSD energy : -124.4803282783889529
Iter. 11: Coupled cluster CCSD energy : -124.4803282918737608
Iter. 12: Coupled cluster CCSD energy : -124.4803282893402212
CCSD energy converged to within 0.10D-07 is -124.480328289340
Final 2-norm of the CC vector function: 1.80441897D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.4725232452
Total CCSD energy: -124.4803282893
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3476235499 9.4593179774
2 0.4046524129 11.0111522794
3 0.4534595368 12.3392616805
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.132704739416909
@@ 1 2 -124.075675876421769
@@ 1 3 -124.026868752506019
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4593 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4141 %
Double Excitation Contribution : 4.5859 %
||T1||/||T2|| : 4.5614
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.951518 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.086960 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.074098 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.077532 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.052646 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.049336 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.049336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.195360
Printed all double excitations greater than 0.042829
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.0112 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.7735 %
Double Excitation Contribution : 7.2265 %
||T1||/||T2|| : 3.5830
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.934871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.062856 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.108152 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.122991 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.058698 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.122991 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.058698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.192638
Printed all double excitations greater than 0.053764
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.6984 %
Double Excitation Contribution : 65.3016 %
||T1||/||T2|| : 0.7289
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.375300 |
| 2 2 | 1 1 | 82 | | -0.292290 |
| 2 2 | 2 1 | 83 | | 0.120720 |
| 3 3 | 1 1 | 97 | | 0.292290 |
| 3 3 | 2 1 | 98 | | -0.120720 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.392673 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.389474 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.392673 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.389474 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.117811
Printed all double excitations greater than 0.161619
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3132581862 8.5241888618
2 0.3609975856 9.8232440015
3 0.4717989666 12.8383029498
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.167070103132801
@@ 1 2 -124.119330703706922
@@ 1 3 -124.008529322746824
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5242 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0369 %
Double Excitation Contribution (+/-): 0.1552 % / 0.8079 %
||T1||/||T2|| : 10.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.959731 |
| 1 1 | 3 3 | 57 | | -0.242197 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036203 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.038037 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.022415 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.022415 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199035
Printed all double excitations greater than 0.019627
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3184 %
Double Excitation Contribution (+/-): 0.0554 % / 0.6262 %
||T1||/||T2|| : 12.0714
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.981953 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.034423 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.025908 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.021856 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.025853 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.025853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9838
Printed all single excitations greater than 0.199317
Printed all double excitations greater than 0.016512
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.8383 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3049 %
Double Excitation Contribution (+/-): 0.6608 % / 1.0343 %
||T1||/||T2|| : 7.6154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.632769 |
| 2 2 | 2 1 | 83 | | -0.268531 |
| 3 3 | 1 1 | 97 | | 0.632931 |
| 3 3 | 2 1 | 98 | | -0.268599 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.036634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.198298
Printed all double excitations greater than 0.026039
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2509185627 6.8278414163
2 0.4280985756 11.6491548194
3 0.6045598446 16.4509102093
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.229409726593389
@@ 2 2 -124.052229713775574
@@ 2 3 -123.875768444741226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8741 %
Double Excitation Contribution : 5.1259 %
||T1||/||T2|| : 4.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.935441 |
| 2 1 | 2 3 | 32 | | -0.243555 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086497 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.101207 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.060843 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.047885 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7614 %
Double Excitation Contribution : 8.2386 %
||T1||/||T2|| : 3.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.236849 |
| 2 1 | 2 3 | 32 | | 0.916660 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078448 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.209455 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063275 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.071132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191584
Printed all double excitations greater than 0.057406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7102 %
Double Excitation Contribution : 22.2898 %
||T1||/||T2|| : 1.8672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.603587 |
| 2 1 | 1 2 | 16 | | -0.583896 |
| 2 1 | 2 2 | 17 | | 0.221292 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.323757 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.233818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.176307
Printed all double excitations greater than 0.094424
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466604692 3.9908343762
2 0.4128953399 11.2354537320
3 0.5863388461 15.9550916172
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.333667820127587
@@ 2 2 -124.067432949458862
@@ 2 3 -123.893989443285761
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4931 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4411 %
||T1||/||T2|| : 14.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.896740 |
| 2 1 | 2 3 | 32 | | -0.431018 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024254 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021215 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9660 %
Double Excitation Contribution (+/-): 0.0993 % / 0.9346 %
||T1||/||T2|| : 9.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.424581 |
| 2 1 | 2 3 | 32 | | 0.892865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021821 |
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.026864 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.042458 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.038881 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.035144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9548 %
Double Excitation Contribution (+/-): 0.5082 % / 1.5370 %
||T1||/||T2|| : 6.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | -0.893234 |
| 2 1 | 2 2 | 17 | | 0.391747 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.029644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2509185627 6.8278414163
2 0.4280985756 11.6491548194
3 0.6045598446 16.4509102093
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.229409726593403
@@ 3 2 -124.052229713775574
@@ 3 3 -123.875768444741226
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.8278 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8741 %
Double Excitation Contribution : 5.1259 %
||T1||/||T2|| : 4.3022
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.935441 |
| 3 1 | 2 3 | 32 | | -0.243555 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.086497 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.101207 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.060843 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.047885 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.060843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.194807
Printed all double excitations greater than 0.045281
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6492 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7614 %
Double Excitation Contribution : 8.2386 %
||T1||/||T2|| : 3.3374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.236849 |
| 3 1 | 2 3 | 32 | | 0.916660 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078448 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.209455 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.063275 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.071132 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.191584
Printed all double excitations greater than 0.057406
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 77.7102 %
Double Excitation Contribution : 22.2898 %
||T1||/||T2|| : 1.8672
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.603587 |
| 3 1 | 1 2 | 16 | | -0.583896 |
| 3 1 | 2 2 | 17 | | 0.221292 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.323757 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.233818 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9559
Printed all single excitations greater than 0.176307
Printed all double excitations greater than 0.094424
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1466604692 3.9908343762
2 0.4128953399 11.2354537320
3 0.5863388461 15.9550916172
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.333667820127587
@@ 3 2 -124.067432949458862
@@ 3 3 -123.893989443285776
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4931 %
Double Excitation Contribution (+/-): 0.0659 % / 0.4411 %
||T1||/||T2|| : 14.0097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.896740 |
| 3 1 | 2 3 | 32 | | -0.431018 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.024254 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021215 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9957
Printed all single excitations greater than 0.199492
Printed all double excitations greater than 0.014240
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2355 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9660 %
Double Excitation Contribution (+/-): 0.0993 % / 0.9346 %
||T1||/||T2|| : 9.7834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.424581 |
| 3 1 | 2 3 | 32 | | 0.892865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.021821 |
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.026864 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.042458 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.038881 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.035144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.198963
Printed all double excitations greater than 0.020337
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9548 %
Double Excitation Contribution (+/-): 0.5082 % / 1.5370 %
||T1||/||T2|| : 6.9206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | -0.893234 |
| 3 1 | 2 2 | 17 | | 0.391747 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.029644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.197944
Printed all double excitations greater than 0.028602
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4534602221 12.3392803286
2 0.5054216243 13.7532220072
3 0.5181438864 14.0994123686
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.026868067200581
@@ 4 2 -123.974906665026197
@@ 4 3 -123.962184402949973
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.3393 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.3409 %
Double Excitation Contribution : 73.6591 %
||T1||/||T2|| : 0.5980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.254656 |
| 2 3 | 2 1 | 35 | | 0.105198 |
| 3 2 | 1 1 | 19 | | -0.254656 |
| 3 2 | 2 1 | 20 | | 0.105198 |
| 4 1 | 1 3 | 13 | | -0.326999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.684236 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.339348 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.339348 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.102647
Printed all double excitations greater than 0.171650
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7532 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0195 %
Double Excitation Contribution : 5.9805 %
||T1||/||T2|| : 3.9650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.631182 |
| 2 3 | 2 1 | 35 | | 0.253734 |
| 3 2 | 1 1 | 19 | | 0.631182 |
| 3 2 | 2 1 | 20 | | -0.253734 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.051039 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.051039 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.051039 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.051039 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9675
Printed all single excitations greater than 0.193927
Printed all double excitations greater than 0.048910
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 79.5540 %
Double Excitation Contribution : 20.4460 %
||T1||/||T2|| : 1.9725
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.563214 |
| 2 3 | 2 1 | 35 | | -0.224053 |
| 3 2 | 1 1 | 19 | | 0.563214 |
| 3 2 | 2 1 | 20 | | -0.224053 |
| 4 1 | 1 3 | 13 | | -0.223010 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.318210 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.151630 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.151630 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9653
Printed all single excitations greater than 0.178386
Printed all double excitations greater than 0.090435
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4494409502 12.2299103754
2 0.4892424902 13.3129653720
3 0.5172129759 14.0740810058
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.030887339146432
@@ 4 2 -123.991085799165148
@@ 4 3 -123.963115313431970
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.2299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.8937 %
Double Excitation Contribution (+/-): 0.6844 % / 55.4219 %
||T1||/||T2|| : 0.8845
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.431367 |
| 2 3 | 2 1 | 35 | | -0.175437 |
| 3 2 | 1 1 | 19 | | -0.431367 |
| 3 2 | 2 1 | 20 | | 0.175437 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.587583 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.298214 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.298214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.132505
Printed all double excitations greater than 0.149808
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1926 %
Double Excitation Contribution (+/-): 0.4225 % / 1.3848 %
||T1||/||T2|| : 7.3709
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.636856 |
| 2 3 | 2 1 | 35 | | -0.262721 |
| 3 2 | 1 1 | 19 | | 0.636856 |
| 3 2 | 2 1 | 20 | | -0.262721 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.009258 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.009258 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | (-) 2387 | -0.005780 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.009861 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.014275 |
| 4 2 2 1 | 2 2 1 3 | 47 32 | (-) 2465 | 0.007502 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.008666 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.005838 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.005620 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (+) 2413 | 0.005615 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | 0.014828 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.008725 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (+) 3541 | 0.005615 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | -0.014828 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.008725 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.005838 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.005620 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | (-) 4087 | 0.005780 |
| 3 1 1 2 | 2 8 3 1 | 32 53 | (-) 4088 | -0.007502 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | -0.009861 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | -0.014275 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.008666 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.008035 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.010839 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.005899 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (+) 8117 | -0.010453 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | (-) 8117 | 0.012487 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.024742 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.012429 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015510 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.011809 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.014617 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.005472 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.011711 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.009564 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006815 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.006010 |
| 4 1 1 1 | 2 19 2 2 | 8 46 | (-) 8252 | 0.008809 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | 0.005587 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.005899 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (+) 9782 | -0.010453 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | (-) 9782 | 0.012487 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.019617 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.010640 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.012560 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.012309 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.024742 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.012429 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015510 |
| 4 1 1 1 | 5 26 3 3 | 17 80 | (-) 9893 | -0.006856 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | -0.008489 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | 0.007286 |
| 4 1 1 1 | 6 27 3 3 | 18 81 | (-) 9942 | -0.005410 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | 0.006619 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | 0.005587 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.016783 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.005475 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.019617 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.010640 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.009448 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.012560 |
| 3 1 2 1 | 14 18 1 2 | 32 45 | (-) 8228 | -0.006856 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | -0.009931 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | 0.006703 |
| 3 1 2 1 | 15 19 1 2 | 33 46 | (-) 8277 | -0.006269 |
| 3 1 2 1 | 3 23 1 3 | 21 77 | (-) 9753 | 0.008695 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.018291 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.018336 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | -0.018558 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.012830 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.010657 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.006746 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (+) 9807 | 0.007368 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.007673 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | -0.005671 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | 0.007872 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (+) 9809 | -0.006787 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | 0.006341 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.016783 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.005475 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | -0.009931 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | 0.006703 |
| 3 1 2 1 | 15 27 1 3 | 33 81 | (-) 9957 | -0.006269 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | 0.006619 |
| 2 1 3 1 | 3 15 1 2 | 36 42 | (-) 8088 | 0.008695 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.018291 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.018336 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | -0.018558 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | 0.012830 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | 0.010657 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.006746 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (+) 8142 | 0.007368 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.007673 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | -0.005671 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | 0.007872 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (+) 8144 | -0.006787 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | 0.006341 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.010287 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.012309 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | -0.008489 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | 0.007286 |
| 2 1 3 1 | 15 19 1 2 | 48 46 | (-) 8292 | -0.005410 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.008035 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.010839 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.011809 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.014617 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.005472 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.011711 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.009564 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006815 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | 0.006010 |
| 2 1 3 1 | 8 26 1 3 | 41 80 | (-) 9917 | 0.008809 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.009448 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.010287 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9811
Printed all single excitations greater than 0.198184
Printed all double excitations greater than 0.005378
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0741 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2411 %
Double Excitation Contribution (+/-): 0.4204 % / 7.3385 %
||T1||/||T2|| : 3.4480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.624662 |
| 2 3 | 2 1 | 35 | | -0.250864 |
| 3 2 | 1 1 | 19 | | -0.624662 |
| 3 2 | 2 1 | 20 | | 0.250864 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.193584 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.094891 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.094891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.192084
Printed all double excitations greater than 0.055709
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4803282893402212
Iter. 1: Coupled cluster CC3 energy : -124.4912831446986132
Iter. 2: Coupled cluster CC3 energy : -124.4909925888352973
Iter. 3: Coupled cluster CC3 energy : -124.4914602131506314
Iter. 4: Coupled cluster CC3 energy : -124.4915785501290060
Iter. 5: Coupled cluster CC3 energy : -124.4915639175943056
Iter. 6: Coupled cluster CC3 energy : -124.4915635733892572
Iter. 7: Coupled cluster CC3 energy : -124.4915642424860067
Iter. 8: Coupled cluster CC3 energy : -124.4915640339498282
Iter. 9: Coupled cluster CC3 energy : -124.4915640450937389
Iter. 10: Coupled cluster CC3 energy : -124.4915640388579874
CC3 energy converged to within 0.10D-07 is -124.491564038858
Final 2-norm of the CC vector function: 3.18510525D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.4803282893
Total CC3 energy: -124.4915640389
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.453460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3416716786 9.2973593206
2 0.4011134707 10.9148527620
3 0.4268254122 11.6145102817
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.149892360237445
@@ 1 2 -124.090450568196189
@@ 1 3 -124.064738626668543
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4781 %
Double Excitation Contribution : 5.5219 %
||T1||/||T2|| : 4.1364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948104 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095406 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076665 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079168 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055571 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060625 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194400
Printed all double excitations greater than 0.046997
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9149 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7586 %
Double Excitation Contribution : 9.2414 %
||T1||/||T2|| : 3.1338
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.927540 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063790 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110924 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145749 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.061997 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.145749 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.061997 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190535
Printed all double excitations greater than 0.060799
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3052 %
Double Excitation Contribution : 76.6948 %
||T1||/||T2|| : 0.5512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.346836 |
| 2 2 | 1 1 | 82 | | -0.213778 |
| 3 3 | 1 1 | 97 | | 0.213778 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.431560 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.420252 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.431560 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.420252 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.096551
Printed all double excitations greater than 0.175151
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= 0.426825
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341778 9.300260
2 0.401170 10.916390
3 0.427084 11.621551
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= 0.427084
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341777 9.300238
2 0.401170 10.916378
3 0.427082 11.621495
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.064481938676380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3002 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4886 %
Double Excitation Contribution : 5.5114 %
||T1||/||T2|| : 4.1405
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948136 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095298 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076624 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079162 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055543 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060511 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060511 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194410
Printed all double excitations greater than 0.046953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7704 %
Double Excitation Contribution : 9.2296 %
||T1||/||T2|| : 3.1360
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.927548 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063763 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110878 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145655 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.061984 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.145655 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.061984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190547
Printed all double excitations greater than 0.060761
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.3559 %
Double Excitation Contribution : 76.6441 %
||T1||/||T2|| : 0.5520
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 58 | | -0.347212 |
| 2 2 | 1 1 | 82 | | -0.214011 |
| 3 3 | 1 1 | 97 | | 0.214011 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.431323 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.420215 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | 0.431323 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.420215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.096656
Printed all double excitations greater than 0.175093
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= 0.401170
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.341878 9.302964
2 0.401224 10.917847
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.090340525368831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4988 %
Double Excitation Contribution : 5.5012 %
||T1||/||T2|| : 4.1446
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095209 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076587 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079154 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055519 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060391 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194421
Printed all double excitations greater than 0.046909
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7956 %
Double Excitation Contribution : 9.2044 %
||T1||/||T2|| : 3.1408
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.927635 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.063757 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.110853 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.145404 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.061956 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | 0.145404 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.061956 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9627
Printed all single excitations greater than 0.190573
Printed all double excitations greater than 0.060678
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.341878
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342096 9.308913
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.342096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.342096 9.308896
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.149468385888071
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.3089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5208 %
Double Excitation Contribution : 5.4792 %
||T1||/||T2|| : 4.1534
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.948256 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095031 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.076526 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | 0.079136 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | -0.055471 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | -0.060125 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | -0.060125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9647
Printed all single excitations greater than 0.194444
Printed all double excitations greater than 0.046816
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.471799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3077812733 8.3751544793
2 0.3595724942 9.7844652900
3 0.4703681374 12.7993681069
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.183782765598806
@@ 1 2 -124.131991544695083
@@ 1 3 -124.021195901460047
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3752 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8106 %
Double Excitation Contribution (+/-): 0.2024 % / 0.9870 %
||T1||/||T2|| : 9.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960577 |
| 1 1 | 3 3 | 57 | | -0.236325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038065 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039537 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027509 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2032 %
Double Excitation Contribution (+/-): 0.0715 % / 0.7253 %
||T1||/||T2|| : 11.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982550 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036160 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026217 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.022560 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.028070 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.028070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5430 %
Double Excitation Contribution (+/-): 1.0644 % / 1.3926 %
||T1||/||T2|| : 6.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.629325 |
| 2 2 | 2 1 | 83 | | -0.269924 |
| 3 3 | 1 1 | 97 | | 0.629444 |
| 3 3 | 2 1 | 98 | | -0.269975 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031350
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= 0.470368
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.307785 8.375253
2 0.359574 9.784500
3 0.470363 12.799231
Converged root to diff. 0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.021200939716365
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3753 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8106 %
Double Excitation Contribution (+/-): 0.2024 % / 0.9870 %
||T1||/||T2|| : 9.1147
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960577 |
| 1 1 | 3 3 | 57 | | -0.236325 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038065 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039537 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027509 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198807
Printed all double excitations greater than 0.021812
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2032 %
Double Excitation Contribution (+/-): 0.0715 % / 0.7253 %
||T1||/||T2|| : 11.1581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982549 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036160 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026217 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.022560 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.028070 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.028070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199202
Printed all double excitations greater than 0.017853
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5430 %
Double Excitation Contribution (+/-): 1.0644 % / 1.3926 %
||T1||/||T2|| : 6.3007
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.629325 |
| 2 2 | 2 1 | 83 | | -0.269924 |
| 3 3 | 1 1 | 97 | | 0.629444 |
| 3 3 | 2 1 | 98 | | -0.269975 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052578 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9699
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031350
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= 0.359574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308177 8.385913
2 0.359727 9.788682
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= 0.359727
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308176 8.385903
2 0.359727 9.788679
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.131836706869237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8207 %
Double Excitation Contribution (+/-): 0.2003 % / 0.9790 %
||T1||/||T2|| : 9.1542
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960537 |
| 1 1 | 3 3 | 57 | | -0.236603 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037966 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039496 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027286 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198817
Printed all double excitations greater than 0.021719
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.7887 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2076 %
Double Excitation Contribution (+/-): 0.0709 % / 0.7215 %
||T1||/||T2|| : 11.1894
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 56 | | 0.982519 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.036090 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | (-) 1652 | 0.026208 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | -0.022529 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | -0.028018 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | -0.028018 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9846
Printed all single excitations greater than 0.199206
Printed all double excitations greater than 0.017803
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308176
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308342 8.390417
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.308342
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.308342 8.390407
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.183222258234920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3904 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8242 %
Double Excitation Contribution (+/-): 0.1995 % / 0.9763 %
||T1||/||T2|| : 9.1679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.960543 |
| 1 1 | 3 3 | 57 | | -0.236640 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.037925 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | 0.039466 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | -0.027219 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | -0.027219 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9915
Printed all single excitations greater than 0.198821
Printed all double excitations greater than 0.021687
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.604560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2480979823 6.7510895180
2 0.4246393890 11.5550255641
3 0.5863845705 15.9563358427
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.243466056559171
@@ 2 2 -124.066924649880633
@@ 2 3 -123.905179468356579
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1642 %
Double Excitation Contribution : 5.8358 %
||T1||/||T2|| : 4.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934128 |
| 2 1 | 2 3 | 32 | | -0.234987 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095509 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105826 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062330 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048654 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2480 %
Double Excitation Contribution : 9.7520 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.226425 |
| 2 1 | 2 3 | 32 | | 0.911150 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088102 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228816 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066032 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066087 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.073674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3954 %
Double Excitation Contribution : 67.6046 %
||T1||/||T2|| : 0.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.420117 |
| 2 1 | 1 2 | 16 | | -0.306134 |
| 2 1 | 2 2 | 17 | | 0.126929 |
| 2 1 | 3 3 | 33 | | 0.167569 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.627893 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.426162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.113834
Printed all double excitations greater than 0.164444
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= 0.586385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248148 6.752445
2 0.424686 11.556284
3 0.586596 15.962082
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= 0.586596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248147 6.752431
2 0.424685 11.556272
3 0.586594 15.962033
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.904970084158322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1687 %
Double Excitation Contribution : 5.8313 %
||T1||/||T2|| : 4.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934133 |
| 2 1 | 2 3 | 32 | | -0.235041 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095440 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105807 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062318 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048645 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2560 %
Double Excitation Contribution : 9.7440 %
||T1||/||T2|| : 3.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.226495 |
| 2 1 | 2 3 | 32 | | 0.911177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088012 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228735 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066021 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.066086 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.190006
Printed all double excitations greater than 0.062431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7164 %
Double Excitation Contribution : 67.2836 %
||T1||/||T2|| : 0.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.422157 |
| 2 1 | 1 2 | 16 | | -0.308332 |
| 2 1 | 2 2 | 17 | | 0.127767 |
| 2 1 | 3 3 | 33 | | 0.167227 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.626161 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.425262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.114396
Printed all double excitations greater than 0.164053
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= 0.424685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248561 6.763676
2 0.425067 11.566669
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= 0.425067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248560 6.763653
2 0.425067 11.566649
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.066497509104138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2123 %
Double Excitation Contribution : 5.7877 %
||T1||/||T2|| : 4.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934219 |
| 2 1 | 2 3 | 32 | | -0.235572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094900 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105612 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062224 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048570 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3511 %
Double Excitation Contribution : 9.6489 %
||T1||/||T2|| : 3.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.227148 |
| 2 1 | 2 3 | 32 | | 0.911514 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087278 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227610 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065896 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.065617 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.073559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.190106
Printed all double excitations greater than 0.062125
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248953 6.774353
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248952 6.774333
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.242611888081584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2532 %
Double Excitation Contribution : 5.7468 %
||T1||/||T2|| : 4.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.934330 |
| 2 1 | 2 3 | 32 | | -0.235948 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094395 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105433 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.062133 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | 0.048467 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047945
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1463488590 3.9823550323
2 0.4096907208 11.1482516113
3 0.5792079736 15.7610507078
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.345215179808136
@@ 2 2 -124.081873318043293
@@ 2 3 -123.912356065233610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3970 %
Double Excitation Contribution (+/-): 0.0802 % / 0.5229 %
||T1||/||T2|| : 12.8386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.899124 |
| 2 1 | 2 3 | 32 | | -0.425237 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.1336 % / 1.1031 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.417412 |
| 2 1 | 2 3 | 32 | | 0.895267 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.034529 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045785 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039664 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3452 %
Double Excitation Contribution (+/-): 0.7373 % / 7.9175 %
||T1||/||T2|| : 3.2487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.222587 |
| 2 1 | 1 2 | 16 | | -0.835280 |
| 2 1 | 2 2 | 17 | | 0.376506 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188288 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.115377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058838
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= 0.579208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146357 3.982577
2 0.409702 11.148552
3 0.579235 15.761798
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.912328590239170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3970 %
Double Excitation Contribution (+/-): 0.0802 % / 0.5229 %
||T1||/||T2|| : 12.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.899117 |
| 2 1 | 2 3 | 32 | | -0.425251 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.1336 % / 1.1032 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.417428 |
| 2 1 | 2 3 | 32 | | 0.895259 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.034529 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045786 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039664 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3516 %
Double Excitation Contribution (+/-): 0.7363 % / 7.9121 %
||T1||/||T2|| : 3.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.222589 |
| 2 1 | 1 2 | 16 | | -0.835318 |
| 2 1 | 2 2 | 17 | | 0.376515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188236 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.115355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191156
Printed all double excitations greater than 0.058816
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= 0.409702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146610 3.989461
2 0.410109 11.159634
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= 0.410109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146610 3.989450
2 0.410108 11.159619
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 -124.081455579270013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4024 %
Double Excitation Contribution (+/-): 0.0793 % / 0.5182 %
||T1||/||T2|| : 12.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.898951 |
| 2 1 | 2 3 | 32 | | -0.425643 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027034 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021829 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7778 %
Double Excitation Contribution (+/-): 0.1310 % / 1.0912 %
||T1||/||T2|| : 8.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.418039 |
| 2 1 | 2 3 | 32 | | 0.895046 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 14 17 1 2 | 59 44 | (-) 3413 | 0.034004 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.045618 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.039615 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | (-) 3498 | -0.036096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022110
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146939 3.998427
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146939 3.998420
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 -124.344624808775961
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4097 %
Double Excitation Contribution (+/-): 0.0783 % / 0.5120 %
||T1||/||T2|| : 12.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.898747 |
| 2 1 | 2 3 | 32 | | -0.426130 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026845 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021767 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015366
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.604560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2480979823 6.7510895180
2 0.4246393890 11.5550255641
3 0.5863845705 15.9563358427
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.243466056559157
@@ 3 2 -124.066924649880633
@@ 3 3 -123.905179468356565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1642 %
Double Excitation Contribution : 5.8358 %
||T1||/||T2|| : 4.0169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934128 |
| 3 1 | 2 3 | 32 | | -0.234987 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095509 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105826 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062330 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048654 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194076
Printed all double excitations greater than 0.048315
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5550 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2480 %
Double Excitation Contribution : 9.7520 %
||T1||/||T2|| : 3.0421
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.226425 |
| 3 1 | 2 3 | 32 | | 0.911150 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088102 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228816 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066032 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066087 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.073674 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.189998
Printed all double excitations greater than 0.062456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.3954 %
Double Excitation Contribution : 67.6046 %
||T1||/||T2|| : 0.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.420117 |
| 3 1 | 1 2 | 16 | | -0.306134 |
| 3 1 | 2 2 | 17 | | 0.126929 |
| 3 1 | 3 3 | 33 | | 0.167569 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.627893 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.426162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9435
Printed all single excitations greater than 0.113834
Printed all double excitations greater than 0.164444
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= 0.586385
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248148 6.752445
2 0.424686 11.556284
3 0.586596 15.962082
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= 0.586596
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248147 6.752431
2 0.424685 11.556272
3 0.586594 15.962033
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.904970084158322
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7524 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1687 %
Double Excitation Contribution : 5.8313 %
||T1||/||T2|| : 4.0186
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934133 |
| 3 1 | 2 3 | 32 | | -0.235041 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.095440 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105807 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062318 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048645 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.194081
Printed all double excitations greater than 0.048296
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5563 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2560 %
Double Excitation Contribution : 9.7440 %
||T1||/||T2|| : 3.0435
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.226495 |
| 3 1 | 2 3 | 32 | | 0.911177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088012 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.228735 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.066021 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.066086 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.073660 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.190006
Printed all double excitations greater than 0.062431
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9620 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.7164 %
Double Excitation Contribution : 67.2836 %
||T1||/||T2|| : 0.6973
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.422157 |
| 3 1 | 1 2 | 16 | | -0.308332 |
| 3 1 | 2 2 | 17 | | 0.127767 |
| 3 1 | 3 3 | 33 | | 0.167227 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.626161 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.425262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9437
Printed all single excitations greater than 0.114396
Printed all double excitations greater than 0.164053
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= 0.424685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248561 6.763676
2 0.425067 11.566669
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= 0.425067
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248560 6.763653
2 0.425067 11.566649
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.066497509104138
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7637 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2123 %
Double Excitation Contribution : 5.7877 %
||T1||/||T2|| : 4.0346
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934219 |
| 3 1 | 2 3 | 32 | | -0.235572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094900 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105612 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062224 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048570 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062224 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9790
Printed all single excitations greater than 0.194126
Printed all double excitations greater than 0.048115
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3511 %
Double Excitation Contribution : 9.6489 %
||T1||/||T2|| : 3.0600
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.227148 |
| 3 1 | 2 3 | 32 | | 0.911514 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.087278 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.227610 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | 3389 | -0.065896 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.065617 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | 0.073559 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.190106
Printed all double excitations greater than 0.062125
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248560
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248953 6.774353
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.248953
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.248952 6.774333
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.242611888081584
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2532 %
Double Excitation Contribution : 5.7468 %
||T1||/||T2|| : 4.0498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.934330 |
| 3 1 | 2 3 | 32 | | -0.235948 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094395 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.105433 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.062133 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | 0.048467 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.062133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9792
Printed all single excitations greater than 0.194168
Printed all double excitations greater than 0.047945
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.586339
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1463488590 3.9823550323
2 0.4096907208 11.1482516113
3 0.5792079736 15.7610507078
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.345215179808136
@@ 3 2 -124.081873318043307
@@ 3 3 -123.912356065233610
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3970 %
Double Excitation Contribution (+/-): 0.0802 % / 0.5229 %
||T1||/||T2|| : 12.8386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.899124 |
| 3 1 | 2 3 | 32 | | -0.425237 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1483 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.1336 % / 1.1031 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.417412 |
| 3 1 | 2 3 | 32 | | 0.895267 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.034529 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045785 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039664 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3452 %
Double Excitation Contribution (+/-): 0.7373 % / 7.9175 %
||T1||/||T2|| : 3.2487
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.222587 |
| 3 1 | 1 2 | 16 | | -0.835280 |
| 3 1 | 2 2 | 17 | | 0.376506 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188288 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.115377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191149
Printed all double excitations greater than 0.058838
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= 0.579208
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146357 3.982577
2 0.409702 11.148552
3 0.579235 15.761798
Converged root to diff. -0.000027 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.912328590239170
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9826 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3970 %
Double Excitation Contribution (+/-): 0.0802 % / 0.5229 %
||T1||/||T2|| : 12.8387
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.899117 |
| 3 1 | 2 3 | 32 | | -0.425251 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027176 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021884 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199396
Printed all double excitations greater than 0.015531
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7633 %
Double Excitation Contribution (+/-): 0.1336 % / 1.1032 %
||T1||/||T2|| : 8.9364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.417428 |
| 3 1 | 2 3 | 32 | | 0.895259 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.034529 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045786 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039664 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036129 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198759
Printed all double excitations greater than 0.022242
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.7618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3516 %
Double Excitation Contribution (+/-): 0.7363 % / 7.9121 %
||T1||/||T2|| : 3.2501
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.222589 |
| 3 1 | 1 2 | 16 | | -0.835318 |
| 3 1 | 2 2 | 17 | | 0.376515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.188236 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.115355 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.191156
Printed all double excitations greater than 0.058816
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= 0.409702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146610 3.989461
2 0.410109 11.159634
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= 0.410109
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146610 3.989450
2 0.410108 11.159619
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 -124.081455579270013
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4024 %
Double Excitation Contribution (+/-): 0.0793 % / 0.5182 %
||T1||/||T2|| : 12.8975
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.898951 |
| 3 1 | 2 3 | 32 | | -0.425643 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.027034 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021829 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022697 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199402
Printed all double excitations greater than 0.015460
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1596 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7778 %
Double Excitation Contribution (+/-): 0.1310 % / 1.0912 %
||T1||/||T2|| : 8.9901
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.418039 |
| 3 1 | 2 3 | 32 | | 0.895046 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 23 17 1 2 | 74 44 | (-) 3428 | 0.034004 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.045618 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.039615 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | (-) 3498 | -0.036096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9909
Printed all single excitations greater than 0.198774
Printed all double excitations greater than 0.022110
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146939 3.998427
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.146939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.146939 3.998420
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 -124.344624808775947
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.9984 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4097 %
Double Excitation Contribution (+/-): 0.0783 % / 0.5120 %
||T1||/||T2|| : 12.9769
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.898747 |
| 3 1 | 2 3 | 32 | | -0.426130 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026845 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.021767 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | -0.022633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199409
Printed all double excitations greater than 0.015366
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.518144
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4261806245 11.5969647166
2 0.5009236641 13.6308262842
3 0.5100201219 13.8783534921
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.065383414340076
@@ 4 2 -123.990640374740806
@@ 4 3 -123.981543916947402
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7222 %
Double Excitation Contribution : 83.2778 %
||T1||/||T2|| : 0.4481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.180856 |
| 3 2 | 1 1 | 19 | | -0.180856 |
| 4 1 | 1 3 | 13 | | -0.294081 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.734803 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357492 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357492 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.081786
Printed all double excitations greater than 0.182513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2567 %
Double Excitation Contribution : 8.7433 %
||T1||/||T2|| : 3.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.619987 |
| 2 3 | 2 1 | 35 | | 0.254748 |
| 3 2 | 1 1 | 19 | | 0.619987 |
| 3 2 | 2 1 | 20 | | -0.254748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068658 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068658 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068658 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191057
Printed all double excitations greater than 0.059138
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8784 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9523 %
Double Excitation Contribution : 16.0477 %
||T1||/||T2|| : 2.2872
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.588500 |
| 2 3 | 2 1 | 35 | | -0.240613 |
| 3 2 | 1 1 | 19 | | 0.588500 |
| 3 2 | 2 1 | 20 | | -0.240613 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.227342 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.104201 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.104201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.183251
Printed all double excitations greater than 0.080119
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= 0.510020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426264 11.599232
2 0.500945 13.631398
3 0.510042 13.878958
Converged root to diff. -0.000022 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.981521696849512
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7354 %
Double Excitation Contribution : 83.2646 %
||T1||/||T2|| : 0.4483
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.180966 |
| 3 2 | 1 1 | 19 | | -0.180966 |
| 4 1 | 1 3 | 13 | | -0.294146 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.734733 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357478 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.081818
Printed all double excitations greater than 0.182499
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6314 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2658 %
Double Excitation Contribution : 8.7342 %
||T1||/||T2|| : 3.2325
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.620023 |
| 2 3 | 2 1 | 35 | | 0.254752 |
| 3 2 | 1 1 | 19 | | 0.620023 |
| 3 2 | 2 1 | 20 | | -0.254752 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068593 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068593 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068593 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9578
Printed all single excitations greater than 0.191066
Printed all double excitations greater than 0.059107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8790 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.9511 %
Double Excitation Contribution : 16.0489 %
||T1||/||T2|| : 2.2871
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.588491 |
| 2 3 | 2 1 | 35 | | -0.240605 |
| 3 2 | 1 1 | 19 | | 0.588491 |
| 3 2 | 2 1 | 20 | | -0.240605 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.227489 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.104281 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.104281 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9391
Printed all single excitations greater than 0.183250
Printed all double excitations greater than 0.080122
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= 0.500945
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.426356 11.601732
2 0.500964 13.631926
Converged root to diff. -0.000019 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.990599956837585
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.7524 %
Double Excitation Contribution : 83.2476 %
||T1||/||T2|| : 0.4486
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.181034 |
| 3 2 | 1 1 | 19 | | -0.181034 |
| 4 1 | 1 3 | 13 | | -0.294335 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.734633 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357476 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.081859
Printed all double excitations greater than 0.182480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2774 %
Double Excitation Contribution : 8.7226 %
||T1||/||T2|| : 3.2349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.620067 |
| 2 3 | 2 1 | 35 | | 0.254757 |
| 3 2 | 1 1 | 19 | | 0.620067 |
| 3 2 | 2 1 | 20 | | -0.254757 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.068510 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.068510 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.068510 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.068510 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.191078
Printed all double excitations greater than 0.059068
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.426356
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427088 11.621667
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.427088
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.427082 11.621480
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.064482493992614
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6215 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9082 %
Double Excitation Contribution : 83.0918 %
||T1||/||T2|| : 0.4511
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.182145 |
| 3 2 | 1 1 | 19 | | -0.182145 |
| 4 1 | 1 3 | 13 | | -0.295340 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.733680 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.357400 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.357400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9733
Printed all single excitations greater than 0.082239
Printed all double excitations greater than 0.182309
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.517213
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4170962222 11.3497655550
2 0.4863875010 13.2352771645
3 0.5079873784 13.8230397288
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.074467816650952
@@ 4 2 -124.005176537861402
@@ 4 3 -123.983576660409867
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.9874 %
Double Excitation Contribution (+/-): 1.1329 % / 75.8798 %
||T1||/||T2|| : 0.5463
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.311825 |
| 2 3 | 2 1 | 35 | | -0.127912 |
| 3 2 | 1 1 | 19 | | -0.311825 |
| 3 2 | 2 1 | 20 | | 0.127912 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690974 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346678 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.095890
Printed all double excitations greater than 0.175514
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3412 %
Double Excitation Contribution (+/-): 0.6060 % / 2.0528 %
||T1||/||T2|| : 6.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.632308 |
| 2 3 | 2 1 | 35 | | -0.264846 |
| 3 2 | 1 1 | 19 | | 0.632308 |
| 3 2 | 2 1 | 20 | | -0.264846 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033789 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197323
Printed all double excitations greater than 0.032612
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8155 %
Double Excitation Contribution (+/-): 0.6194 % / 4.5651 %
||T1||/||T2|| : 4.2765
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.631639 |
| 2 3 | 2 1 | 35 | | -0.259199 |
| 3 2 | 1 1 | 19 | | -0.631639 |
| 3 2 | 2 1 | 20 | | 0.259199 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.118241 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.056649 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.056649 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194746
Printed all double excitations greater than 0.045539
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= 0.507987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417206 11.352743
2 0.486400 13.235609
3 0.508010 13.823653
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.983554116389769
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0243 %
Double Excitation Contribution (+/-): 1.1320 % / 75.8437 %
||T1||/||T2|| : 0.5469
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.312072 |
| 2 3 | 2 1 | 35 | | -0.128024 |
| 3 2 | 1 1 | 19 | | -0.312072 |
| 3 2 | 2 1 | 20 | | 0.128024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690793 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346618 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.095967
Printed all double excitations greater than 0.175472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2356 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3443 %
Double Excitation Contribution (+/-): 0.6055 % / 2.0502 %
||T1||/||T2|| : 6.0543
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.632323 |
| 2 3 | 2 1 | 35 | | -0.264845 |
| 3 2 | 1 1 | 19 | | 0.632323 |
| 3 2 | 2 1 | 20 | | -0.264845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033748 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197326
Printed all double excitations greater than 0.032593
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.8237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8145 %
Double Excitation Contribution (+/-): 0.6188 % / 4.5667 %
||T1||/||T2|| : 4.2760
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.631640 |
| 2 3 | 2 1 | 35 | | -0.259195 |
| 3 2 | 1 1 | 19 | | -0.631640 |
| 3 2 | 2 1 | 20 | | 0.259195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.118361 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.056712 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.056712 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.194745
Printed all double excitations greater than 0.045543
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= 0.486400
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.417452 11.359443
2 0.486427 13.236342
Converged root to diff. -0.000027 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.005137410507018
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3594 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.0999 %
Double Excitation Contribution (+/-): 1.1266 % / 75.7735 %
||T1||/||T2|| : 0.5481
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.312578 |
| 2 3 | 2 1 | 35 | | -0.128250 |
| 3 2 | 1 1 | 19 | | -0.312578 |
| 3 2 | 2 1 | 20 | | 0.128250 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.690426 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346540 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.096125
Printed all double excitations greater than 0.175385
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3532 %
Double Excitation Contribution (+/-): 0.6039 % / 2.0430 %
||T1||/||T2|| : 6.0647
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.632358 |
| 2 3 | 2 1 | 35 | | -0.264840 |
| 3 2 | 1 1 | 19 | | 0.632358 |
| 3 2 | 2 1 | 20 | | -0.264840 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.033643 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.033643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9707
Printed all single excitations greater than 0.197335
Printed all double excitations greater than 0.032538
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.417452
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418233 11.380709
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.418233
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.418227 11.380536
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.073337020592405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3805 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4027 %
Double Excitation Contribution (+/-): 1.1140 % / 75.4833 %
||T1||/||T2|| : 0.5527
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.314606 |
| 2 3 | 2 1 | 35 | | -0.129125 |
| 3 2 | 1 1 | 19 | | -0.314606 |
| 3 2 | 2 1 | 20 | | 0.129125 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.688957 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.346081 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.346081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.096753
Printed all double excitations greater than 0.175040
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1475884411
Total MP2 energy: -124.4682160277
Total CC2 energy: -124.4725232452
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3456672 | 9.40608 | 75865.182 | 97.32 |
| ^1A1 | 2 | 0.4095621 | 11.14475 | 89888.499 | 97.65 |
| ^1A1 | 3 | 0.5017463 | 13.65321 | 110120.592 | 95.07 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3086165 | 8.39788 | 67733.494 | 99.44 |
| ^3A1 | 2 | 0.3551454 | 9.66400 | 77945.397 | 99.67 |
| ^3A1 | 3 | 0.4704538 | 12.80170 | 103252.667 | 98.48 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2512503 | 6.83687 | 55143.072 | 97.19 |
| ^1B1 | 2 | 0.4314693 | 11.74088 | 94696.554 | 96.94 |
| ^1B1 | 3 | 0.5992526 | 16.30649 | 131520.748 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1410992 | 3.83951 | 30967.699 | 99.71 |
| ^3B1 | 2 | 0.4100992 | 11.15937 | 90006.374 | 99.49 |
| ^3B1 | 3 | 0.5772733 | 15.70841 | 126696.841 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2512503 | 6.83687 | 55143.072 | 97.19 |
| ^1B2 | 2 | 0.4314693 | 11.74088 | 94696.554 | 96.94 |
| ^1B2 | 3 | 0.5992526 | 16.30649 | 131520.748 | 94.13 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1410992 | 3.83951 | 30967.699 | 99.71 |
| ^3B2 | 2 | 0.4100992 | 11.15937 | 90006.374 | 99.49 |
| ^3B2 | 3 | 0.5772733 | 15.70841 | 126696.841 | 98.03 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5008245 | 13.62813 | 109918.281 | 94.66 |
| ^1A2 | 2 | 0.5017460 | 13.65320 | 110120.509 | 94.08 |
| ^1A2 | 3 | 0.6225939 | 16.94164 | 136643.569 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4860347 | 13.22568 | 106672.285 | 98.34 |
| ^3A2 | 2 | 0.4999972 | 13.60562 | 109736.696 | 98.09 |
| ^3A2 | 3 | 0.6072892 | 16.52518 | 133284.568 | 99.58 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1268560411
2 ^1A1 -124.0629611052
3 ^1A1 -123.9707769055
1 ^3A1 -124.1639067336
2 ^3A1 -124.1173778819
3 ^3A1 -124.0020694749
1 ^1B1 -124.2212729192
2 ^1B1 -124.0410539925
3 ^1B1 -123.8732706189
1 ^3B1 -124.3314240240
2 ^3B1 -124.0624240273
3 ^3B1 -123.8952499585
1 ^1B2 -124.2212729192
2 ^1B2 -124.0410539925
3 ^1B2 -123.8732706189
1 ^3B2 -124.3314240240
2 ^3B2 -124.0624240273
3 ^3B2 -123.8952499585
1 ^1A2 -123.9716987001
2 ^1A2 -123.9707772855
3 ^1A2 -123.8499293267
1 ^3A2 -123.9864885484
2 ^3A2 -123.9725260642
3 ^3A2 -123.8652340645
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.4725232452
Total CCSD energy: -124.4803282893
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3476235 | 9.45932 | 76294.550 | 95.41 |
| ^1A1 | 2 | 0.4046524 | 11.01115 | 88810.938 | 92.77 |
| ^1A1 | 3 | 0.4534595 | 12.33926 | 99522.864 | 34.70 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3132582 | 8.52419 | 68752.224 | 99.04 |
| ^3A1 | 2 | 0.3609976 | 9.82324 | 79229.811 | 99.32 |
| ^3A1 | 3 | 0.4717990 | 12.83830 | 103547.903 | 98.30 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2509186 | 6.82784 | 55070.259 | 94.87 |
| ^1B1 | 2 | 0.4280986 | 11.64915 | 93956.776 | 91.76 |
| ^1B1 | 3 | 0.6045598 | 16.45091 | 132685.548 | 77.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1466605 | 3.99083 | 32188.252 | 99.49 |
| ^3B1 | 2 | 0.4128953 | 11.23545 | 90620.052 | 98.97 |
| ^3B1 | 3 | 0.5863388 | 15.95509 | 128686.501 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2509186 | 6.82784 | 55070.259 | 94.87 |
| ^1B2 | 2 | 0.4280986 | 11.64915 | 93956.776 | 91.76 |
| ^1B2 | 3 | 0.6045598 | 16.45091 | 132685.548 | 77.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1466605 | 3.99083 | 32188.252 | 99.49 |
| ^3B2 | 2 | 0.4128953 | 11.23545 | 90620.052 | 98.97 |
| ^3B2 | 3 | 0.5863388 | 15.95509 | 128686.501 | 97.95 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4534602 | 12.33928 | 99523.014 | 26.34 |
| ^1A2 | 2 | 0.5054216 | 13.75322 | 110927.224 | 94.02 |
| ^1A2 | 3 | 0.5181439 | 14.09941 | 113719.437 | 79.55 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4494410 | 12.22991 | 98640.886 | 43.89 |
| ^3A2 | 2 | 0.4892425 | 13.31297 | 107376.314 | 98.19 |
| ^3A2 | 3 | 0.5172130 | 14.07408 | 113515.126 | 92.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1327047394
2 ^1A1 -124.0756758764
3 ^1A1 -124.0268687525
1 ^3A1 -124.1670701031
2 ^3A1 -124.1193307037
3 ^3A1 -124.0085293227
1 ^1B1 -124.2294097266
2 ^1B1 -124.0522297138
3 ^1B1 -123.8757684447
1 ^3B1 -124.3336678201
2 ^3B1 -124.0674329495
3 ^3B1 -123.8939894433
1 ^1B2 -124.2294097266
2 ^1B2 -124.0522297138
3 ^1B2 -123.8757684447
1 ^3B2 -124.3336678201
2 ^3B2 -124.0674329495
3 ^3B2 -123.8939894433
1 ^1A2 -124.0268680672
2 ^1A2 -123.9749066650
3 ^1A2 -123.9621844029
1 ^3A2 -124.0308873391
2 ^3A2 -123.9910857992
3 ^3A2 -123.9631153134
Total SCF energy: -124.1475884411
Total RSTAR energy: -124.4803282893
Total CC3 energy: -124.4915640389
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3420957 | 9.30890 | 75081.317 | 94.52 |
| ^1A1 | 2 | 0.4012235 | 10.91785 | 88058.382 | 90.80 |
| ^1A1 | 3 | 0.4270821 | 11.62150 | 93733.686 | 23.36 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3083418 | 8.39041 | 67673.198 | 98.82 |
| ^3A1 | 2 | 0.3597273 | 9.78868 | 78951.023 | 99.21 |
| ^3A1 | 3 | 0.4703631 | 12.79923 | 103232.767 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2489522 | 6.77433 | 54638.681 | 94.25 |
| ^1B1 | 2 | 0.4250665 | 11.56665 | 93291.319 | 90.35 |
| ^1B1 | 3 | 0.5865940 | 15.96203 | 128742.491 | 32.72 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1469392 | 3.99842 | 32249.433 | 99.41 |
| ^3B1 | 2 | 0.4101085 | 11.15962 | 90008.402 | 98.78 |
| ^3B1 | 3 | 0.5792354 | 15.76180 | 127127.485 | 91.35 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2489522 | 6.77433 | 54638.681 | 94.25 |
| ^1B2 | 2 | 0.4250665 | 11.56665 | 93291.319 | 90.35 |
| ^1B2 | 3 | 0.5865940 | 15.96203 | 128742.491 | 32.72 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1469392 | 3.99842 | 32249.433 | 99.41 |
| ^3B2 | 2 | 0.4101085 | 11.15962 | 90008.402 | 98.78 |
| ^3B2 | 3 | 0.5792354 | 15.76180 | 127127.485 | 91.35 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4270815 | 11.62148 | 93733.564 | 16.91 |
| ^1A2 | 2 | 0.5009641 | 13.63193 | 109948.906 | 91.28 |
| ^1A2 | 3 | 0.5100423 | 13.87896 | 111941.354 | 83.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4182270 | 11.38054 | 91790.220 | 23.40 |
| ^3A2 | 2 | 0.4864266 | 13.23634 | 106758.304 | 97.35 |
| ^3A2 | 3 | 0.5080099 | 13.82365 | 111495.289 | 94.81 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1494683859
2 ^1A1 -124.0903405254
3 ^1A1 -124.0644819387
1 ^3A1 -124.1832222582
2 ^3A1 -124.1318367069
3 ^3A1 -124.0212009397
1 ^1B1 -124.2426118881
2 ^1B1 -124.0664975091
3 ^1B1 -123.9049700842
1 ^3B1 -124.3446248088
2 ^3B1 -124.0814555793
3 ^3B1 -123.9123285902
1 ^1B2 -124.2426118881
2 ^1B2 -124.0664975091
3 ^1B2 -123.9049700842
1 ^3B2 -124.3446248088
2 ^3B2 -124.0814555793
3 ^3B2 -123.9123285902
1 ^1A2 -124.0644824940
2 ^1A2 -123.9905999568
3 ^1A2 -123.9815216968
1 ^3A2 -124.0733370206
2 ^3A2 -124.0051374105
3 ^3A2 -123.9835541164
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 12711.440 1311.381
Date and time (Linux) : Wed Oct 9 16:44:12 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 31 minutes 53 seconds
Total wall time used in DALTON: 21 minutes 52 seconds
Date and time (Linux) : Wed Oct 9 16:44:12 2019
Host name : nazare078.cluster
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