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BSE-PES/Data/diatomics/BF/TZ-FC/bf_bf-14.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 17:48:38 2019
Host name : nazare040.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 1.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.51363560 Isotope 1
5 : 0.00000000 0.00000000 -0.88636440 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -0.8863644034
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.5136355966
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 0.740848 0.000000
Max interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.7408 Angstrom ( 1.4000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.740848
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 3.825626 0.000000 1.000000 0.000000
IC 3.825626 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 132103.61 MHz ( 4.406502 cm-1)
@ Nuclear repulsion energy : 32.142857142857 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 0.19089835 0.48521518 1.61850363
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 0.56 seconds
Total CPU time used in HERMIT: 0.60 seconds
Total wall time used in HERMIT: 0.15 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
-26.391464 -7.826196 -1.788232 -0.746174 -0.325980
-0.107055
Huckel EWMO eigenvalues for symmetry : 2
-0.838697 -0.201203
Huckel EWMO eigenvalues for symmetry : 3
-0.838697 -0.201203
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 17:48:38 2019
Host name : nazare040.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 0.19 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -122.324171355 4.76D+00 -1.22D+02 5 1 1 0
Virial theorem: -V/T = 1.970073
@ MULPOP B -0.06; F 0.06;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.007033407 1.43D+00 -6.83D-01 5 1 1 0
Virial theorem: -V/T = 1.938727
@ MULPOP B -0.59; F 0.59;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.061385141 3.08D-01 -5.44D-02 5 1 1 0
Virial theorem: -V/T = 1.957542
@ MULPOP B -0.71; F 0.71;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -123.066707242 8.01D-02 -5.32D-03 5 1 1 0
Virial theorem: -V/T = 1.954649
@ MULPOP B -0.67; F 0.67;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -123.067253934 1.75D-02 -5.47D-04 5 1 1 0
Virial theorem: -V/T = 1.955143
@ MULPOP B -0.69; F 0.69;
-----------------------------------------------------------------------------
@ 6 -123.067307501 3.64D-03 -5.36D-05 5 1 1 0
Virial theorem: -V/T = 1.955089
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 7 -123.067309800 6.05D-04 -2.30D-06 5 1 1 0
Virial theorem: -V/T = 1.955110
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 8 -123.067309853 7.51D-05 -5.23D-08 5 1 1 0
Virial theorem: -V/T = 1.955106
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 9 -123.067309853 8.58D-06 -7.24D-10 5 1 1 0
Virial theorem: -V/T = 1.955106
@ MULPOP B -0.70; F 0.70;
-----------------------------------------------------------------------------
@ 10 -123.067309853 9.34D-07 -7.13D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.067309853359 9.34D-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 -26.47022911 -7.69153062 -1.94807737 -0.99824899 -0.35033446
0.14707982 0.24466645 0.54629700 0.54688311 0.75881496
0.93907989 0.96273613 1.64238552 1.73897309 2.01332763
2.04418125 2.39796698 2.62382633 3.05581498 3.28509751
3.74224541 4.85000084 5.74840365 6.74315262 7.43946311
2 B1 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548
1.24675471 1.93290535 2.12057162 2.38621427 2.72255462
3.46748154 5.99436379 7.24665314 7.90451777 9.01420366
10.70444806
3 B2 -1.04171944 0.14631407 0.42320190 0.69051686 0.91234548
1.24675471 1.93290535 2.12057162 2.38621427 2.72255462
3.46748154 5.99436379 7.24665314 7.90451777 9.01420366
10.70444806
4 A2 0.54629700 1.73897309 2.04418125 3.05581498 7.43946311
9.15148978
E(LUMO) : 0.14631407 au (symmetry 2)
- E(HOMO) : -0.35033446 au (symmetry 1)
------------------------------------------
gap : 0.49664853 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.347 0.070
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.067309853359
@ Nuclear repulsion: 32.142857142857
@ Electronic energy: -155.210166996217
@ Final gradient norm: 0.000000934476
Date and time (Linux) : Wed Oct 9 17:48:38 2019
Host name : nazare040.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 0.0018 0.9891 -0.0769 0.0382 0.0064 0.0273 -0.1035
2 B :s 0.0059 0.0105 0.6236 -0.5605 0.6814 0.0100 -0.0866
3 B :s 0.0005 0.0218 -0.0340 0.0254 -0.0471 -0.7656 0.5517
4 B :s -0.0031 -0.0078 -0.2362 0.2429 0.3310 2.8723 -3.3471
5 B :pz -0.0009 0.0915 0.6810 -0.7957 -0.6616 0.2699 -0.3250
6 B :pz 0.0042 -0.0619 -0.2741 0.3217 0.1890 -0.6606 -0.7927
7 B :pz 0.0003 -0.0310 -0.2423 0.2892 0.1138 0.9565 1.1696
8 B :dxx 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257
9 B :dyy 0.0001 -0.0019 -0.0130 0.0076 0.0040 -0.0695 0.1257
10 B :dzz -0.0003 0.0094 0.0417 -0.0446 -0.0242 -0.0837 0.0784
11 B :dxx 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487
12 B :dyy 0.0003 0.0000 -0.0217 0.0180 -0.0051 -0.4870 0.6487
13 B :dzz 0.0006 0.0006 0.0041 -0.0119 -0.0304 -0.4080 0.6901
14 B :fxxz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490
15 B :fyyz -0.0002 0.0026 0.0125 -0.0171 -0.0055 0.0620 0.0490
16 B :fzzz -0.0004 0.0042 0.0196 -0.0227 -0.0102 0.0726 0.0567
17 F :s 0.9941 -0.0176 -0.0313 0.0260 0.0037 -0.0026 0.0071
18 F :s -0.0156 0.0056 0.8937 0.2629 -0.1521 -0.1560 -0.0748
19 F :s 0.0093 -0.0073 -0.0197 0.0222 0.0110 0.0478 0.0436
20 F :s -0.0075 0.0072 -0.4114 0.4496 -0.0429 -0.5075 0.1701
21 F :pz -0.0057 -0.0597 -0.2973 1.0896 0.0547 -0.1407 0.0428
22 F :pz 0.0032 0.0491 0.1295 -0.1689 -0.0424 -0.0801 -0.1193
23 F :pz 0.0033 0.0206 0.1600 -0.2220 -0.0609 -0.0979 -0.3759
26 F :dzz 0.0017 0.0050 0.0103 -0.0110 -0.0057 0.0026 -0.0001
27 F :dxx 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285
28 F :dyy 0.0031 -0.0085 -0.0123 0.0230 0.0143 0.0209 0.0285
29 F :dzz 0.0028 -0.0061 0.0021 0.0087 0.0011 0.0683 0.0628
32 F :fzzz -0.0001 -0.0039 -0.0108 0.0131 0.0038 0.0000 0.0023
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.0709 0.1039 -0.1704 -0.3075 -0.1340 0.0000
2 B :s -0.0000 0.5785 0.9065 -0.7486 -1.8052 -0.1422 0.0000
3 B :s -0.0000 -1.1275 -2.1622 0.7414 -0.2714 3.6276 0.0000
4 B :s 0.0000 1.2558 3.6402 -1.2973 -0.5469 -1.6877 -0.0000
5 B :pz -0.0000 0.2295 -0.0280 1.5222 0.8207 -0.9524 0.0000
6 B :pz -0.0000 -2.3239 -3.5277 -5.2441 -2.6319 6.6406 0.0000
7 B :pz -0.0000 0.5648 0.2428 -0.7287 0.7174 -0.2305 0.0000
8 B :dxx 0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 -0.2499
9 B :dyy -0.0218 -0.0236 -0.2460 0.1743 0.0609 -0.0398 0.2499
10 B :dzz 0.0000 -0.0638 -0.3379 -0.0330 0.1218 0.6433 -0.0000
11 B :dxx -0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 0.1915
12 B :dyy 0.5074 -0.6948 -0.9916 0.6746 0.5535 0.8020 -0.1915
13 B :dzz -0.0000 0.0780 -2.2977 -0.9639 0.6944 0.8462 0.0000
14 B :fxxz -0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 -0.3663
15 B :fyyz 0.0244 0.1668 0.1703 0.3429 0.2051 -0.5784 0.3663
16 B :fzzz 0.0000 0.2343 0.1005 0.2146 0.2737 -0.6292 -0.0000
17 F :s 0.0000 0.0515 0.0387 0.1549 0.0135 -0.0786 -0.0000
18 F :s 0.0000 0.3208 0.3353 0.4932 0.3602 0.0881 -0.0000
19 F :s -0.0000 -0.0847 0.0807 0.0064 0.5304 0.4427 0.0000
20 F :s 0.0000 0.4682 3.5649 2.1364 -2.2017 -6.4473 -0.0000
21 F :pz 0.0000 -0.0896 0.2524 -0.1203 0.2008 -0.5723 -0.0000
22 F :pz -0.0000 -0.5065 -0.2361 -0.9075 -0.1134 1.5478 0.0000
23 F :pz 0.0000 -0.1484 0.2973 3.2127 -1.1031 0.9611 -0.0000
24 F :dxx -0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 -0.0181
25 F :dyy 0.0066 -0.0118 0.0081 -0.0209 0.0502 0.0391 0.0181
26 F :dzz 0.0000 -0.0098 0.0012 0.0112 0.0442 0.0656 -0.0000
27 F :dxx -0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 -0.1011
28 F :dyy 0.0093 -0.1051 0.0242 -0.0118 0.3462 0.4600 0.1011
29 F :dzz -0.0000 0.0607 0.0573 -0.0101 0.5370 0.0670 0.0000
30 F :fxxz 0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 -0.0117
31 F :fyyz -0.0031 0.0180 -0.0044 0.0426 -0.0059 -0.0408 0.0117
32 F :fzzz -0.0000 0.0124 0.0103 0.0506 -0.0106 -0.0450 0.0000
Orbital 15
1 B :s 0.2925
2 B :s 0.3444
3 B :s -3.8042
4 B :s 2.6841
5 B :pz 0.1848
6 B :pz -4.1302
7 B :pz -0.1353
8 B :dxx -0.7184
9 B :dyy -0.7184
10 B :dzz -0.6548
11 B :dxx -0.9402
12 B :dyy -0.9402
13 B :dzz -2.2524
14 B :fxxz 0.1327
15 B :fyyz 0.1327
16 B :fzzz -0.2469
17 F :s -0.0472
18 F :s -0.3027
19 F :s -0.4491
20 F :s 10.5201
21 F :pz -0.3311
22 F :pz 0.1148
23 F :pz -0.5618
24 F :dxx -0.0302
25 F :dyy -0.0302
26 F :dzz -0.0342
27 F :dxx -0.3107
28 F :dyy -0.3107
29 F :dzz -0.6065
30 F :fxxz -0.0203
31 F :fyyz -0.0203
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000
2 B :px 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 0.0000
3 B :px 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000
4 B :dxz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 0.0000
5 B :dxz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 0.0000
6 B :fxxx -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041
7 B :fxyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124
8 B :fxzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000
9 F :px -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000
10 F :px 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 -0.0000
11 F :px 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 -0.0000
12 F :dxz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000
13 F :dxz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000
14 F :fxxx -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000
15 F :fxyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000
16 F :fxzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 0.0000
Orbital 8 9 10 11
1 B :px 0.7232 0.3420 -0.4316 3.6192
2 B :px 0.3779 5.0490 1.4538 -0.1445
3 B :px -0.0519 -0.7980 -0.0816 -1.0880
4 B :dxz -0.4317 0.4275 -1.1350 1.4515
5 B :dxz 1.3575 0.3310 -0.2653 0.8114
6 B :fxxx -0.0304 -0.8350 -0.1410 -0.0815
7 B :fxyy -0.0304 -0.8350 -0.1410 -0.0815
8 B :fxzz 0.7892 -0.3623 -1.1091 0.4415
9 F :px 0.3638 0.3159 0.1609 -1.9684
10 F :px -0.5985 -1.2229 1.5266 1.8006
11 F :px -2.1826 -0.6246 0.4542 -2.1879
12 F :dxz 0.0151 -0.0358 0.0158 -0.0059
13 F :dxz 0.2696 0.0507 0.3781 1.4441
14 F :fxxx 0.0222 0.0603 -0.0414 -0.1898
15 F :fxyy 0.0222 0.0603 -0.0414 -0.1898
16 F :fxzz 0.0293 0.0524 -0.0249 -0.2239
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.6094 -0.3185 -0.3926 -0.4449 -1.8331 -2.7671 -0.0000
2 B :py 0.3162 0.7314 -1.8649 3.6055 1.0562 7.0906 -0.0000
3 B :py 0.1998 -1.1200 0.9110 -0.3258 -0.1554 0.4370 0.0000
4 B :dyz -0.0616 0.0603 -0.1125 0.1423 -0.0993 0.7306 -0.0000
5 B :dyz 0.0005 -0.0257 0.3357 1.8808 -1.4230 1.0870 -0.0000
6 B :fxxy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 0.6124
7 B :fyyy -0.0063 -0.0617 0.1100 -0.1876 -0.1951 -0.4463 -0.2041
8 B :fyzz -0.0201 -0.0434 0.1046 0.0005 -0.2667 -0.1230 0.0000
9 F :py -0.9457 0.2809 0.2564 -0.2978 -0.0184 0.5176 -0.0000
10 F :py 0.0861 -0.1225 0.0920 -0.5083 -0.8042 -0.2047 0.0000
11 F :py 0.0979 0.0980 0.3651 -1.8903 3.1846 -3.3356 0.0000
12 F :dyz 0.0216 -0.0032 0.0147 -0.0072 0.0339 -0.0145 0.0000
13 F :dyz 0.0268 0.0261 -0.0472 0.1618 0.0486 0.5338 -0.0000
14 F :fxxy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 0.0000
15 F :fyyy -0.0043 0.0080 -0.0020 0.0259 0.0595 -0.0011 -0.0000
16 F :fyzz -0.0165 0.0076 0.0068 0.0142 0.0479 -0.0417 -0.0000
Orbital 8 9 10 11
1 B :py 0.7232 0.3420 -0.4316 3.6192
2 B :py 0.3779 5.0490 1.4538 -0.1445
3 B :py -0.0519 -0.7980 -0.0816 -1.0880
4 B :dyz -0.4317 0.4275 -1.1350 1.4515
5 B :dyz 1.3575 0.3310 -0.2653 0.8114
6 B :fxxy -0.0304 -0.8350 -0.1410 -0.0815
7 B :fyyy -0.0304 -0.8350 -0.1410 -0.0815
8 B :fyzz 0.7892 -0.3623 -1.1091 0.4415
9 F :py 0.3638 0.3159 0.1609 -1.9684
10 F :py -0.5985 -1.2229 1.5266 1.8006
11 F :py -2.1826 -0.6246 0.4542 -2.1879
12 F :dyz 0.0151 -0.0358 0.0158 -0.0059
13 F :dyz 0.2696 0.0507 0.3781 1.4441
14 F :fxxy 0.0222 0.0603 -0.0414 -0.1898
15 F :fyyy 0.0222 0.0603 -0.0414 -0.1898
16 F :fyzz 0.0293 0.0524 -0.0249 -0.2239
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0435 0.4998 0.9236 0.8788 0.4207 0.3618
2 B :dxy -1.0147 -0.3830 -0.5235 0.0009 -0.1263 0.0631
3 B :fxyz -0.0487 0.7325 -0.6324 0.9620 0.2154 0.3733
4 F :dxy -0.0132 0.0362 -0.0041 0.0154 -0.3137 1.1659
5 F :dxy -0.0187 0.2022 0.2137 -1.5132 -0.1275 -1.0194
6 F :fxyz 0.0062 0.0234 -0.0177 0.0105 1.0130 0.3727
Total CPU time used in SIRIUS : 0.41 seconds
Total wall time used in SIRIUS : 0.08 seconds
Date and time (Linux) : Wed Oct 9 17:48:38 2019
Host name : nazare040.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4702
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6915
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 : -123.3679920927264675
Iter. 1: Coupled cluster CC2 energy : -123.3679609136358266
Iter. 2: Coupled cluster CC2 energy : -123.3694753624240121
Iter. 3: Coupled cluster CC2 energy : -123.3696404633099064
Iter. 4: Coupled cluster CC2 energy : -123.3695917888737057
Iter. 5: Coupled cluster CC2 energy : -123.3695899973435672
Iter. 6: Coupled cluster CC2 energy : -123.3695919818808306
Iter. 7: Coupled cluster CC2 energy : -123.3695918068775939
Iter. 8: Coupled cluster CC2 energy : -123.3695917804188582
Iter. 9: Coupled cluster CC2 energy : -123.3695917929210566
Iter. 10: Coupled cluster CC2 energy : -123.3695917969586446
CC2 energy converged to within 0.10D-07 is -123.369591796959
Final 2-norm of the CC vector function: 1.73969494D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0673098534
Total MP2 energy: -123.3679920927
Total CC2 energy: -123.3695917970
+--------------------------------------------+
! 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. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2965215295 8.0687612655
2 0.3897351719 10.6052335018
3 0.5955056302 16.2045325022
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.073070267468282
@@ 1 2 -122.979856625091799
@@ 1 3 -122.774086166771440
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5378 %
Double Excitation Contribution : 2.4622 %
||T1||/||T2|| : 6.2939
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 | | 0.979907 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.075000 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.067459 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.047843 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.034615 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.035346 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.035346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.197522
Printed all double excitations greater than 0.031383
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6052 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1457 %
Double Excitation Contribution : 1.8543 %
||T1||/||T2|| : 7.2753
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 | | 0.982212 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.035391 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.087506 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.198137
Printed all double excitations greater than 0.027234
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5911 %
Double Excitation Contribution : 3.4089 %
||T1||/||T2|| : 5.3231
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.982155 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.057796 |
| 1 1 1 1 | 3 2 3 3 | 57 56 | 1652 | 0.041221 |
| 1 1 1 1 | 4 3 3 3 | 58 57 | 1710 | 0.071674 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.058248 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.057627 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.058248 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.057627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9941
Printed all single excitations greater than 0.196562
Printed all double excitations greater than 0.036926
--------------------------
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. 57
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2715593652 7.3895062216
2 0.3323483734 9.0436592791
3 0.5642069823 15.3528529680
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.098032431781533
@@ 1 2 -123.037243423597928
@@ 1 3 -122.805384814708376
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4987 %
Double Excitation Contribution (+/-): 0.0907 % / 0.4106 %
||T1||/||T2|| : 14.0887
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 | | 0.968011 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.031298 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.028471 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.016331 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.016331 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.199498
Printed all double excitations greater than 0.014160
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7005 %
Double Excitation Contribution (+/-): 0.0411 % / 0.2584 %
||T1||/||T2|| : 18.2466
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 | | 0.976083 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.026383 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.013468 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.013893 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.016598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9768
Printed all single excitations greater than 0.199700
Printed all double excitations greater than 0.010945
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3529 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5876 %
Double Excitation Contribution (+/-): 0.0662 % / 0.3462 %
||T1||/||T2|| : 15.5403
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 | | 0.976357 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.014988 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.030238 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.022876 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199587
Printed all double excitations greater than 0.012843
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2855850146 7.7711635560
2 0.4891031305 13.3091732026
3 0.7371414411 20.0586389712
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.084006782390844
@@ 2 2 -122.880488666447562
@@ 2 3 -122.632450355846842
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9222 %
Double Excitation Contribution : 3.0778 %
||T1||/||T2|| : 5.6117
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 | | 0.980515 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078990 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088994 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | 0.035291 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063956 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7685 %
Double Excitation Contribution : 2.2315 %
||T1||/||T2|| : 6.6192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.977744 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053843 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.058102 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.033906 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.033906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4547 %
Double Excitation Contribution : 4.5453 %
||T1||/||T2|| : 4.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | -0.970256 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076626 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.095820 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.059746 |
| 2 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.050244 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | 3608 | -0.057931 |
| 2 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.048164 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.043332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042639
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201618646 5.9909090853
2 0.4120686561 11.2129585210
3 0.7264789912 19.7684989510
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.149429932384990
@@ 2 2 -122.957523140896214
@@ 2 3 -122.643112805723533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6782 %
Double Excitation Contribution (+/-): 0.0505 % / 0.2713 %
||T1||/||T2|| : 17.6002
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 | | 0.913965 |
| 2 1 | 2 3 | 32 | | 0.396631 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017383 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024172 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.015200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199678
Printed all double excitations greater than 0.011345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5857 %
Double Excitation Contribution (+/-): 0.0661 % / 0.3482 %
||T1||/||T2|| : 15.5041
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 | | -0.388936 |
| 2 1 | 2 3 | 32 | | 0.910620 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016800 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013984 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.021997 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.021078 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.017168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5384 %
Double Excitation Contribution (+/-): 0.0786 % / 0.3830 %
||T1||/||T2|| : 14.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | 0.987967 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | 0.019991 |
| 2 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.025291 |
| 2 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | -0.018223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013588
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2855850146 7.7711635560
2 0.4891031305 13.3091732026
3 0.7371414411 20.0586389712
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.084006782390901
@@ 3 2 -122.880488666447690
@@ 3 3 -122.632450355847084
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9222 %
Double Excitation Contribution : 3.0778 %
||T1||/||T2|| : 5.6117
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 | | 0.980515 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.078990 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.088994 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.035291 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063956 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | 0.035291 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9910
Printed all single excitations greater than 0.196898
Printed all double excitations greater than 0.035087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.3092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7685 %
Double Excitation Contribution : 2.2315 %
||T1||/||T2|| : 6.6192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.977744 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.053843 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.058102 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.033906 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.033906 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0586 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4547 %
Double Excitation Contribution : 4.5453 %
||T1||/||T2|| : 4.5827
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | -0.970256 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.076626 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.095820 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.059746 |
| 3 1 1 1 | 4 20 2 2 | 19 47 | 3607 | 0.050244 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | 3608 | -0.057931 |
| 3 1 1 1 | 7 20 2 2 | 22 47 | 3610 | -0.048164 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.043332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.195402
Printed all double excitations greater than 0.042639
*******************************************************************************
--------------------------
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.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201618646 5.9909090853
2 0.4120686561 11.2129585210
3 0.7264789912 19.7684989510
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.149429932385004
@@ 3 2 -122.957523140896242
@@ 3 3 -122.643112805723717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6782 %
Double Excitation Contribution (+/-): 0.0505 % / 0.2713 %
||T1||/||T2|| : 17.6002
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 | | 0.913965 |
| 3 1 | 2 3 | 32 | | 0.396631 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.017383 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.024172 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.015200 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199678
Printed all double excitations greater than 0.011345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2130 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5857 %
Double Excitation Contribution (+/-): 0.0661 % / 0.3482 %
||T1||/||T2|| : 15.5041
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 | | -0.388936 |
| 3 1 | 2 3 | 32 | | 0.910620 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.016800 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.013984 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.021997 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.021078 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.017168 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9911
Printed all single excitations greater than 0.199585
Printed all double excitations greater than 0.012873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7685 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5384 %
Double Excitation Contribution (+/-): 0.0786 % / 0.3830 %
||T1||/||T2|| : 14.6846
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | 0.987967 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 20 2 2 | 19 47 | (-) 3607 | 0.019991 |
| 3 1 1 1 | 5 20 2 2 | 20 47 | (-) 3608 | -0.025291 |
| 3 1 1 1 | 7 20 2 2 | 22 47 | (-) 3610 | -0.018223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9887
Printed all single excitations greater than 0.199538
Printed all double excitations greater than 0.013588
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5955046673 16.2045063008
2 0.8405485287 22.8724889612
3 0.8417462971 22.9050818981
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.774087129657545
@@ 4 2 -122.529043268272133
@@ 4 3 -122.527845499844858
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.2045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7689 %
Double Excitation Contribution : 4.2311 %
||T1||/||T2|| : 4.7576
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 | | 0.977967 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.116033 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.057375 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.057379 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.055776 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | 7471 | -0.057541 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | 7474 | 0.071381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9940
Printed all single excitations greater than 0.195723
Printed all double excitations greater than 0.041139
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.8725 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9405 %
Double Excitation Contribution : 5.0595 %
||T1||/||T2|| : 4.3318
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 | | 0.649880 |
| 2 3 | 2 1 | 35 | | 0.205172 |
| 3 2 | 1 1 | 19 | | 0.649756 |
| 3 2 | 2 1 | 20 | | 0.205122 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.096544 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.194875
Printed all double excitations greater than 0.044987
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.9051 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0874 %
Double Excitation Contribution : 3.9126 %
||T1||/||T2|| : 4.9556
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 | | 0.649533 |
| 2 3 | 2 1 | 35 | | 0.216878 |
| 3 2 | 1 1 | 19 | | -0.649501 |
| 3 2 | 2 1 | 20 | | -0.216857 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 4 1 2 1 | 19 1 | 19 | 0.008317 |
| 3 2 1 1 | 2 1 3 1 | 32 1 | 32 | -0.008816 |
| 3 2 1 1 | 1 4 1 2 | 1 19 | 1405 | -0.008317 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.025966 |
| 3 2 1 1 | 1 2 1 3 | 1 32 | 2419 | 0.008816 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.025967 |
| 4 2 2 1 | 2 1 1 3 | 47 31 | 2387 | -0.008342 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | 2388 | 0.019142 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | 2466 | 0.015313 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | 54 | 0.012612 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | 74 | -0.012612 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | 2413 | 0.019144 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | 2491 | 0.015315 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | 3541 | -0.019142 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | 3542 | -0.015311 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | 3589 | 0.012612 |
| 3 1 1 2 | 1 8 3 1 | 31 53 | 4087 | 0.008343 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | 4165 | 0.019143 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | 4166 | 0.015313 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | 4603 | 0.012612 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | 8110 | 0.022608 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | 8113 | 0.014431 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | 8114 | -0.016822 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | 8115 | 0.018150 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | 8116 | -0.017549 |
| 4 1 1 1 | 5 16 3 2 | 17 43 | 8117 | 0.008971 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | 0.034966 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | 8165 | 0.024256 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | 8166 | -0.031903 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | 8248 | -0.011583 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | 8251 | 0.010317 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | 9748 | -0.008099 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | 9781 | 0.017551 |
| 4 1 1 1 | 2 24 1 3 | 2 78 | 9782 | -0.008971 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | 9789 | -0.013239 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.034966 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | 9830 | -0.022551 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | 9831 | 0.029411 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | 9832 | 0.019276 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | 9833 | -0.018434 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | 9838 | 0.011295 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.034966 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | 9845 | -0.024257 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | 9846 | 0.031905 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.008359 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | 9941 | -0.011609 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | 7498 | -0.012046 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | 8083 | 0.008098 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | 8124 | 0.013239 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | 8167 | -0.021839 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | 8168 | 0.021200 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | 8173 | -0.012623 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | 0.034966 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | 8180 | 0.022550 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | 8181 | -0.029409 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | 8276 | 0.011608 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | 9751 | 0.010169 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | 9754 | 0.009942 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | 9755 | 0.012846 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | 9803 | 0.037088 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | 0.012048 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | 9805 | -0.011905 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | 9807 | -0.013437 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | 9808 | -0.024614 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | 9809 | -0.009802 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | 9847 | 0.021841 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | 9848 | -0.021202 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | 9853 | 0.012623 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | 9956 | -0.011609 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | 7513 | 0.012050 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | 8086 | -0.010168 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | 8089 | -0.009942 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | 8090 | -0.012846 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | 8138 | -0.037086 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.012048 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | 8140 | 0.011904 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | 8142 | 0.013437 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | 8143 | 0.024613 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | 8144 | 0.009801 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | 8182 | -0.019274 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | 8183 | 0.018432 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | 8188 | -0.011295 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | 0.008357 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | 8291 | 0.011608 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | 9775 | -0.022608 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | 9778 | -0.014432 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | 9779 | 0.016823 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | 9780 | -0.018151 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | 9913 | 0.011584 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | 9916 | -0.010319 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.196048
Printed all double excitations greater than 0.007912
*******************************************************************************
--------------------------
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. 13
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5690185871 15.4837833968
2 0.8284570284 22.5434625012
3 0.8400406320 22.8586683900
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.800573209835704
@@ 4 2 -122.541134768561349
@@ 4 3 -122.529551164935484
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4838 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6595 %
Double Excitation Contribution (+/-): 0.0541 % / 0.2864 %
||T1||/||T2|| : 17.1069
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 | | 0.994855 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.020044 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.021393 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.019161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9955
Printed all single excitations greater than 0.199659
Printed all double excitations greater than 0.011671
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 22.5435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7198 %
Double Excitation Contribution (+/-): 0.3727 % / 0.9074 %
||T1||/||T2|| : 8.7815
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 | | -0.643291 |
| 2 3 | 2 1 | 35 | | -0.245982 |
| 3 2 | 1 1 | 19 | | -0.643338 |
| 3 2 | 2 1 | 20 | | -0.246000 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.012812 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.012796 |
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | 0.004908 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | 0.005884 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | -0.005865 |
| 4 2 2 1 | 3 2 1 3 | 48 32 | (-) 2466 | 0.006673 |
| 1 2 3 1 | 3 1 1 1 | 54 1 | (-) 54 | -0.005885 |
| 1 2 3 1 | 23 1 1 1 | 74 1 | (-) 74 | 0.006179 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.010145 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.008347 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.010143 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.008347 |
| 3 1 1 2 | 1 2 1 1 | 1 47 | (-) 3589 | -0.006178 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | -0.004901 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.005885 |
| 3 1 1 2 | 2 9 3 1 | 32 54 | (-) 4166 | 0.006672 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.005866 |
| 3 1 1 2 | 1 15 1 1 | 1 60 | (-) 4603 | -0.005884 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (+) 8110 | 0.010021 |
| 4 1 1 1 | 4 16 2 2 | 10 43 | (-) 8110 | -0.010960 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (+) 8113 | 0.006383 |
| 4 1 1 1 | 1 16 3 2 | 13 43 | (-) 8113 | -0.007031 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (+) 8114 | -0.007934 |
| 4 1 1 1 | 2 16 3 2 | 14 43 | (-) 8114 | 0.008184 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (+) 8115 | 0.007763 |
| 4 1 1 1 | 3 16 3 2 | 15 43 | (-) 8115 | -0.008825 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.007523 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.008541 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.016514 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | -0.011712 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.015550 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | -0.006403 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | 0.005974 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | -0.004783 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (+) 8251 | 0.007934 |
| 4 1 1 1 | 1 19 2 2 | 7 46 | (-) 8251 | -0.005386 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.007523 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.008541 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (+) 9789 | 0.005871 |
| 4 1 1 1 | 3 24 2 3 | 9 78 | (-) 9789 | -0.006475 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | -0.014492 |
| 4 1 1 1 | 2 25 1 3 | 2 79 | (-) 9830 | -0.010290 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014046 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | 0.009324 |
| 4 1 1 1 | 5 25 1 3 | 5 79 | (-) 9833 | -0.008912 |
| 4 1 1 1 | 4 25 2 3 | 10 79 | (-) 9838 | 0.005513 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | -0.016512 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | -0.011710 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.015548 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.006282 |
| 4 1 1 1 | 5 27 3 3 | 17 81 | (-) 9941 | -0.005724 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (+) 8124 | 0.005872 |
| 3 1 2 1 | 6 16 1 2 | 24 43 | (-) 8124 | -0.006476 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | 0.010697 |
| 3 1 2 1 | 2 17 1 2 | 20 44 | (-) 8168 | -0.010734 |
| 3 1 2 1 | 7 17 1 2 | 25 44 | (-) 8173 | 0.006336 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.014494 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.006283 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (-) 8180 | -0.010292 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.013217 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014047 |
| 3 1 2 1 | 14 19 1 2 | 32 46 | (-) 8276 | -0.005393 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (+) 9751 | -0.005146 |
| 3 1 2 1 | 1 23 1 3 | 19 77 | (-) 9751 | 0.004971 |
| 3 1 2 1 | 4 23 1 3 | 22 77 | (-) 9754 | 0.004860 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (+) 9755 | -0.005957 |
| 3 1 2 1 | 5 23 1 3 | 23 77 | (-) 9755 | 0.006297 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | -0.004751 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (+) 9803 | -0.013878 |
| 3 1 2 1 | 5 24 1 3 | 23 78 | (-) 9803 | 0.017657 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | 0.005942 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (+) 9805 | 0.008848 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | -0.005758 |
| 3 1 2 1 | 9 24 1 3 | 27 78 | (-) 9807 | -0.006555 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008854 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.011926 |
| 3 1 2 1 | 11 24 1 3 | 29 78 | (-) 9809 | -0.004796 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | 0.010697 |
| 3 1 2 1 | 2 25 1 3 | 20 79 | (-) 9848 | -0.010734 |
| 3 1 2 1 | 7 25 1 3 | 25 79 | (-) 9853 | 0.006336 |
| 3 1 2 1 | 14 27 1 3 | 32 81 | (-) 9956 | -0.005392 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (+) 8086 | -0.005146 |
| 2 1 3 1 | 1 15 1 2 | 34 42 | (-) 8086 | 0.004971 |
| 2 1 3 1 | 4 15 1 2 | 37 42 | (-) 8089 | 0.004861 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (+) 8090 | -0.005958 |
| 2 1 3 1 | 5 15 1 2 | 38 42 | (-) 8090 | 0.006298 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | -0.004757 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (+) 8138 | -0.013880 |
| 2 1 3 1 | 5 16 1 2 | 38 43 | (-) 8138 | 0.017660 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.005940 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (+) 8140 | 0.008846 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.005756 |
| 2 1 3 1 | 9 16 1 2 | 42 43 | (-) 8142 | -0.006556 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008855 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.011928 |
| 2 1 3 1 | 11 16 1 2 | 44 43 | (-) 8144 | -0.004796 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | -0.008720 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | 0.009324 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (+) 8183 | 0.009374 |
| 2 1 3 1 | 2 17 1 2 | 35 44 | (-) 8183 | -0.008912 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (+) 8188 | -0.005903 |
| 2 1 3 1 | 7 17 1 2 | 40 44 | (-) 8188 | 0.005513 |
| 2 1 3 1 | 14 19 1 2 | 47 46 | (-) 8291 | -0.005725 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (+) 9775 | 0.010021 |
| 2 1 3 1 | 10 23 1 3 | 43 77 | (-) 9775 | -0.010960 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (+) 9778 | 0.006382 |
| 2 1 3 1 | 13 23 1 3 | 46 77 | (-) 9778 | -0.007030 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (+) 9779 | -0.007933 |
| 2 1 3 1 | 14 23 1 3 | 47 77 | (-) 9779 | 0.008183 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (+) 9780 | 0.007763 |
| 2 1 3 1 | 15 23 1 3 | 48 77 | (-) 9780 | -0.008825 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | -0.006405 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | 0.005975 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.004783 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (+) 9916 | 0.007934 |
| 2 1 3 1 | 7 26 1 3 | 40 80 | (-) 9916 | -0.005385 |
| 4 2 1 2 | 1 7 3 1 | 13 88 | (+) 10273 | -0.009374 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.013216 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | 0.008720 |
| 2 3 3 3 | 7 3 1 1 | 40 99 | (+) 10828 | 0.005902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9789
Printed all single excitations greater than 0.198716
Printed all double excitations greater than 0.004526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 22.8587 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3008 %
Double Excitation Contribution (+/-): 0.4086 % / 1.2906 %
||T1||/||T2|| : 7.6061
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 | | 0.656575 |
| 2 3 | 2 1 | 35 | | 0.220260 |
| 3 2 | 1 1 | 19 | | -0.656563 |
| 3 2 | 2 1 | 20 | | -0.220262 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.050918 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9807
Printed all single excitations greater than 0.198294
Printed all double excitations greater than 0.026070
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 : -123.3695917969586446
Iter. 1: Coupled cluster CCSD energy : -123.3754929169202370
Iter. 2: Coupled cluster CCSD energy : -123.3803423300727644
Iter. 3: Coupled cluster CCSD energy : -123.3800184223512559
Iter. 4: Coupled cluster CCSD energy : -123.3799363932551216
Iter. 5: Coupled cluster CCSD energy : -123.3799458034953744
Iter. 6: Coupled cluster CCSD energy : -123.3799433152310598
Iter. 7: Coupled cluster CCSD energy : -123.3799437021660594
Iter. 8: Coupled cluster CCSD energy : -123.3799438472231458
Iter. 9: Coupled cluster CCSD energy : -123.3799438331952700
Iter. 10: Coupled cluster CCSD energy : -123.3799438277134328
CCSD energy converged to within 0.10D-07 is -123.379943827713
Final 2-norm of the CC vector function: 5.07469840D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.3695917970
Total CCSD energy: -123.3799438277
+--------------------------------------------+
! 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 0.2954742389 8.0402630380
2 0.3853003846 10.4845568006
3 0.5605927720 15.2545053045
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.084469588845479
@@ 1 2 -122.994643443151773
@@ 1 3 -122.819351055701745
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0403 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9797 %
Double Excitation Contribution : 4.0203 %
||T1||/||T2|| : 4.8861
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 | | 0.972236 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.086178 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.093239 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.080278 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.043094 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.042450 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.042450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9865
Printed all single excitations greater than 0.195938
Printed all double excitations greater than 0.040101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2101 %
Double Excitation Contribution : 3.7899 %
||T1||/||T2|| : 5.0385
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 | | 0.972994 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.058936 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.126020 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.044139 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.039008 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.039008 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.196174
Printed all double excitations greater than 0.038935
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9135 %
Double Excitation Contribution : 26.0865 %
||T1||/||T2|| : 1.6833
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.857123 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.195257 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.273357 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.195257 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.273357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.171946
Printed all double excitations greater than 0.102150
--------------------------
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 0.2725487890 7.4164298123
2 0.3342794713 9.0962071275
3 0.5644654585 15.3598864642
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.107395038755797
@@ 1 2 -123.045664356397410
@@ 1 3 -122.815478369225616
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2008 %
Double Excitation Contribution (+/-): 0.0948 % / 0.7044 %
||T1||/||T2|| : 11.1409
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 | | 0.969490 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.042963 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.037691 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.020458 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.020458 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199199
Printed all double excitations greater than 0.017880
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.0962 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4434 %
Double Excitation Contribution (+/-): 0.0408 % / 0.5158 %
||T1||/||T2|| : 13.3668
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 | | 0.978016 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.038482 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.022924 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.018708 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.022076 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.015314 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.015314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.199443
Printed all double excitations greater than 0.014921
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3599 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2014 %
Double Excitation Contribution (+/-): 0.0688 % / 0.7298 %
||T1||/||T2|| : 11.1454
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 | | 0.976060 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.019583 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.046430 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.036409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9780
Printed all single excitations greater than 0.199200
Printed all double excitations greater than 0.017873
*******************************************************************************
--------------------------
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 0.2823119790 7.6820997280
2 0.4864520021 13.2370323279
3 0.6947969272 18.9063861330
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.097631848699521
@@ 2 2 -122.893491825646834
@@ 2 3 -122.685146900547352
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5847 %
Double Excitation Contribution : 5.4153 %
||T1||/||T2|| : 4.1793
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 | | 0.968472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100715 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125307 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.091611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2329 %
Double Excitation Contribution : 4.7671 %
||T1||/||T2|| : 4.4696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.964628 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071412 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.101812 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.048232 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.056472 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.045982 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9328 %
Double Excitation Contribution : 56.0672 %
||T1||/||T2|| : 0.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 3 3 | 33 | | -0.647502 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.464884 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.288504 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.164525 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.391307 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.214133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.132564
Printed all double excitations greater than 0.149756
*******************************************************************************
--------------------------
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 0.2218301490 6.0363054139
2 0.4117712183 11.2048648288
3 0.6954732076 18.9247886598
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.158113678710521
@@ 2 2 -122.968172609375202
@@ 2 3 -122.684470620109622
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0518 % / 0.5248 %
||T1||/||T2|| : 13.1316
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 | | 0.914970 |
| 2 1 | 2 3 | 32 | | 0.391013 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026614 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036391 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.024781 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.015584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1762 %
Double Excitation Contribution (+/-): 0.0708 % / 0.7529 %
||T1||/||T2|| : 10.9724
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 | | -0.379576 |
| 2 1 | 2 3 | 32 | | 0.912456 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024013 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020599 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.039671 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.035706 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.029214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8579 %
Double Excitation Contribution (+/-): 0.2535 % / 75.8886 %
||T1||/||T2|| : 0.5598
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 | | -0.240688 |
| 2 1 | 1 2 | 16 | | -0.154418 |
| 2 1 | 1 3 | 31 | | 0.100613 |
| 2 1 | 3 3 | 33 | | -0.364828 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.661521 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.206120 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193336 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.455457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.097689
Printed all double excitations greater than 0.174519
*******************************************************************************
--------------------------
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 0.2823119790 7.6820997280
2 0.4864520021 13.2370323279
3 0.6947969272 18.9063861330
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.097631848699521
@@ 3 2 -122.893491825646848
@@ 3 3 -122.685146900547309
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6821 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5847 %
Double Excitation Contribution : 5.4153 %
||T1||/||T2|| : 4.1793
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 | | 0.968472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.100715 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.125307 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.091611 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9860
Printed all single excitations greater than 0.194509
Printed all double excitations greater than 0.046542
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2329 %
Double Excitation Contribution : 4.7671 %
||T1||/||T2|| : 4.4696
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.964628 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.071412 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.101812 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.048232 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.056472 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.045982 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.056472 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043667
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9064 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 43.9328 %
Double Excitation Contribution : 56.0672 %
||T1||/||T2|| : 0.8852
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 3 3 | 33 | | -0.647502 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.464884 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.288504 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.164525 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.391307 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.214133 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9719
Printed all single excitations greater than 0.132564
Printed all double excitations greater than 0.149756
*******************************************************************************
--------------------------
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 0.2218301490 6.0363054139
2 0.4117712183 11.2048648288
3 0.6954732076 18.9247886598
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.158113678710521
@@ 3 2 -122.968172609375216
@@ 3 3 -122.684470620109593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4234 %
Double Excitation Contribution (+/-): 0.0518 % / 0.5248 %
||T1||/||T2|| : 13.1316
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 | | 0.914970 |
| 3 1 | 2 3 | 32 | | 0.391013 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.026614 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.036391 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.024781 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.015584 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9965
Printed all single excitations greater than 0.199423
Printed all double excitations greater than 0.015186
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1762 %
Double Excitation Contribution (+/-): 0.0708 % / 0.7529 %
||T1||/||T2|| : 10.9724
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 | | -0.379576 |
| 3 1 | 2 3 | 32 | | 0.912456 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.024013 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.020599 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.039671 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.035706 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.029214 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.199175
Printed all double excitations greater than 0.018152
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9248 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8579 %
Double Excitation Contribution (+/-): 0.2535 % / 75.8886 %
||T1||/||T2|| : 0.5598
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 | | -0.240688 |
| 3 1 | 1 2 | 16 | | -0.154418 |
| 3 1 | 1 3 | 31 | | 0.100613 |
| 3 1 | 3 3 | 33 | | -0.364828 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.661521 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.206120 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193336 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.455457 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.097689
Printed all double excitations greater than 0.174519
*******************************************************************************
--------------------------
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 0.5605937906 15.2545330230
2 0.6854143728 18.6510738402
3 0.7698634480 20.9490500722
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.819350037066457
@@ 4 2 -122.694529454954349
@@ 4 3 -122.610080379732793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.2545 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.8739 %
Double Excitation Contribution : 32.1261 %
||T1||/||T2|| : 1.4535
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 | | 0.821360 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.374211 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.261961 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.261961 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.152678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9875
Printed all single excitations greater than 0.164771
Printed all double excitations greater than 0.113360
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.6511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 29.4683 %
Double Excitation Contribution : 70.5317 %
||T1||/||T2|| : 0.6464
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 | | -0.109965 |
| 3 2 | 1 1 | 19 | | -0.109965 |
| 4 1 | 1 3 | 13 | | 0.516707 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.656945 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.334662 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.334662 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9730
Printed all single excitations greater than 0.108569
Printed all double excitations greater than 0.167966
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.9491 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 6.2696 %
Double Excitation Contribution : 93.7304 %
||T1||/||T2|| : 0.2586
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 | | -0.175656 |
| 3 2 | 1 1 | 19 | | 0.175656 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.670767 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.670767 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.050078
Printed all double excitations greater than 0.193629
*******************************************************************************
--------------------------
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 0.5677955592 15.4505031132
2 0.6257924567 17.0286789761
3 0.7759379452 21.1143455509
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.812148268546750
@@ 4 2 -122.754151370971286
@@ 4 3 -122.604005882478859
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4505 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1758 %
Double Excitation Contribution (+/-): 0.0630 % / 0.7612 %
||T1||/||T2|| : 10.9692
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 | | 0.992780 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.020592 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.020592 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.035423 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.038556 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.034131 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9952
Printed all single excitations greater than 0.199174
Printed all double excitations greater than 0.018158
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.0287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.4318 %
Double Excitation Contribution (+/-): 0.2659 % / 92.3023 %
||T1||/||T2|| : 0.2833
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 | | -0.177791 |
| 2 3 | 2 1 | 35 | | -0.071294 |
| 3 2 | 1 1 | 19 | | 0.177791 |
| 3 2 | 2 1 | 20 | | 0.071294 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.719426 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.429026 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.429026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9793
Printed all single excitations greater than 0.054523
Printed all double excitations greater than 0.192425
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.1143 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9217 %
Double Excitation Contribution (+/-): 0.2936 % / 65.7847 %
||T1||/||T2|| : 0.7165
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 | | -0.396918 |
| 3 2 | 1 1 | 19 | | -0.396918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.559140 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.559140 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.116485
Printed all double excitations greater than 0.162577
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 : -123.3799438277134328
Iter. 1: Coupled cluster CC3 energy : -123.3872405820727920
Iter. 2: Coupled cluster CC3 energy : -123.3873410465537575
Iter. 3: Coupled cluster CC3 energy : -123.3875419424314401
Iter. 4: Coupled cluster CC3 energy : -123.3875654707187977
Iter. 5: Coupled cluster CC3 energy : -123.3875592651431816
Iter. 6: Coupled cluster CC3 energy : -123.3875596100038479
Iter. 7: Coupled cluster CC3 energy : -123.3875596870035309
Iter. 8: Coupled cluster CC3 energy : -123.3875596385067581
Iter. 9: Coupled cluster CC3 energy : -123.3875596434681512
CC3 energy converged to within 0.10D-07 is -123.387559643468
Final 2-norm of the CC vector function: 3.05247432D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.3799438277
Total CC3 energy: -123.3875596435
+--------------------------------------------+
! 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= 0.560593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2941208975 8.0034367458
2 0.3841253705 10.4525830419
3 0.5462190103 14.8633753511
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.093438745976144
@@ 1 2 -123.003434272953555
@@ 1 3 -122.841340633203203
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3206 %
Double Excitation Contribution : 4.6794 %
||T1||/||T2|| : 4.5133
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 | | 0.968762 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096954 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098272 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084737 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047229 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047871 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047871 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195265
Printed all double excitations greater than 0.043264
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4526 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8753 %
Double Excitation Contribution : 4.1247 %
||T1||/||T2|| : 4.8212
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 | | 0.971663 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061715 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.130138 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045259 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.041886 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.041886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8634 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1102 %
Double Excitation Contribution : 38.8898 %
||T1||/||T2|| : 1.2535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.777973 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.253262 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.334488 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.253262 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.334488 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.156346
Printed all double excitations greater than 0.124723
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= 0.546219
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294134 8.003798
2 0.384130 10.452697
3 0.546289 14.865281
Converged root to diff. -0.000070 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.841270589008090
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3238 %
Double Excitation Contribution : 4.6762 %
||T1||/||T2|| : 4.5150
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 | | 0.968781 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096894 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.098246 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084723 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.047215 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047850 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047850 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195268
Printed all double excitations greater than 0.043249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4527 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8753 %
Double Excitation Contribution : 4.1247 %
||T1||/||T2|| : 4.8212
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 | | 0.971662 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061715 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.130138 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045259 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.041886 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.041886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040619
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 61.1655 %
Double Excitation Contribution : 38.8345 %
||T1||/||T2|| : 1.2550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 57 | | 0.778330 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.252991 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | 0.334285 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.252991 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.334285 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9784
Printed all single excitations greater than 0.156417
Printed all double excitations greater than 0.124635
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= 0.384130
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294273 8.007587
2 0.384217 10.455076
Converged root to diff. -0.000087 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.003342659922865
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3613 %
Double Excitation Contribution : 4.6387 %
||T1||/||T2|| : 4.5341
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 | | 0.968986 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.096201 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097930 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084504 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046999 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047586 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195306
Printed all double excitations greater than 0.043075
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4551 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8932 %
Double Excitation Contribution : 4.1068 %
||T1||/||T2|| : 4.8322
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 | | 0.971737 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.061527 |
| 1 1 1 1 | 2 2 3 3 | 56 56 | 1596 | 0.129885 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | 1767 | 0.045225 |
| 2 2 1 1 | 2 2 3 3 | 32 32 | 6744 | -0.041789 |
| 3 3 1 1 | 2 2 3 3 | 32 32 | 9825 | -0.041789 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9851
Printed all single excitations greater than 0.195850
Printed all double excitations greater than 0.040531
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.294273
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.294346 8.009564
Converged root to diff. -0.000073 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.093213561716482
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.0096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3808 %
Double Excitation Contribution : 4.6192 %
||T1||/||T2|| : 4.5441
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 | | 0.969090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 55 55 | 1540 | -0.095848 |
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | 0.097760 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | 1708 | 0.084370 |
| 1 1 1 1 | 5 1 3 3 | 59 55 | 1766 | 0.046890 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | 3458 | 0.047456 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | 4808 | 0.047456 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.195326
Printed all double excitations greater than 0.042984
--------------------------
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= 0.564465
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2716782487 7.3927412079
2 0.3347663998 9.1094571250
3 0.5640366580 15.3482182099
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.115881394731915
@@ 1 2 -123.052793243689194
@@ 1 3 -122.823522985449031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0810 %
Double Excitation Contribution (+/-): 0.1118 % / 0.8072 %
||T1||/||T2|| : 10.3833
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 | | 0.969151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045913 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039729 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023014 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.0482 % / 0.5793 %
||T1||/||T2|| : 12.5837
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 | | 0.979037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041360 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.023629 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019730 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021935 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.016790 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.016790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8519 %
||T1||/||T2|| : 10.3115
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 | | 0.975979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022794 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.050616 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.037633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
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= 0.564037
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271678 7.392743
2 0.334766 9.109456
3 0.564037 15.348220
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -122.823522936738300
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3927 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0810 %
Double Excitation Contribution (+/-): 0.1118 % / 0.8072 %
||T1||/||T2|| : 10.3833
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 | | 0.969151 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045913 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039729 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.023014 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.023014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019173
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3724 %
Double Excitation Contribution (+/-): 0.0482 % / 0.5793 %
||T1||/||T2|| : 12.5837
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 | | 0.979037 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041360 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.023629 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019730 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021935 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.016790 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.016790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.199371
Printed all double excitations greater than 0.015844
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.3482 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0683 %
Double Excitation Contribution (+/-): 0.0798 % / 0.8519 %
||T1||/||T2|| : 10.3115
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 | | 0.975979 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.022794 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.050616 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | -0.037633 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019305
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= 0.334766
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271841 7.397176
2 0.334797 9.110302
Converged root to diff. -0.000031 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.052762203476533
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0892 %
Double Excitation Contribution (+/-): 0.1108 % / 0.8000 %
||T1||/||T2|| : 10.4306
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 | | 0.969183 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045660 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039577 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.022851 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.022851 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199087
Printed all double excitations greater than 0.019087
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.1103 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3773 %
Double Excitation Contribution (+/-): 0.0477 % / 0.5750 %
||T1||/||T2|| : 12.6325
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 | | 0.978956 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.041124 |
| 1 1 1 1 | 4 2 3 3 | 58 56 | (-) 1709 | 0.023586 |
| 1 1 1 1 | 5 2 3 3 | 59 56 | (-) 1767 | 0.019663 |
| 1 1 1 1 | 7 2 3 3 | 61 56 | (-) 1886 | -0.021948 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | (-) 6743 | 0.016715 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | (-) 9824 | 0.016715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.199376
Printed all double excitations greater than 0.015783
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.271841
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.271883 7.398309
Converged root to diff. -0.000042 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.115676777200221
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.3983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0911 %
Double Excitation Contribution (+/-): 0.1105 % / 0.7984 %
||T1||/||T2|| : 10.4412
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 | | 0.969192 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | 0.045604 |
| 1 1 1 1 | 4 1 3 3 | 58 55 | (-) 1708 | 0.039545 |
| 2 1 2 1 | 2 1 1 3 | 83 55 | (-) 3458 | 0.022819 |
| 3 1 3 1 | 2 1 1 3 | 98 55 | (-) 4808 | 0.022819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9716
Printed all single excitations greater than 0.199089
Printed all double excitations greater than 0.019068
*******************************************************************************
--------------------------
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= 0.694797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811804293 7.6513086950
2 0.4849563398 13.1963332871
3 0.6602102374 17.9652344304
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.106379214130314
@@ 2 2 -122.902603303676528
@@ 2 3 -122.727349406025297
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9041 %
Double Excitation Contribution : 6.0959 %
||T1||/||T2|| : 3.9248
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 | | 0.964925 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112260 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131037 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3038 %
Double Excitation Contribution : 5.6962 %
||T1||/||T2|| : 4.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960085 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087835 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114275 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.055607 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.058822 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.047997 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3840 %
Double Excitation Contribution : 83.6160 %
||T1||/||T2|| : 0.4427
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 | | -0.102411 |
| 2 1 | 3 3 | 33 | | -0.378911 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.657477 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.205514 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.534594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.080954
Printed all double excitations greater than 0.182884
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= 0.660210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281207 7.652022
2 0.484997 13.197452
3 0.660678 17.977976
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= 0.660678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281206 7.652014
2 0.484997 13.197439
3 0.660672 17.977806
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.726887399036315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9126 %
Double Excitation Contribution : 6.0874 %
||T1||/||T2|| : 3.9278
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 | | 0.964971 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112093 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130965 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193817
Printed all double excitations greater than 0.049345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3143 %
Double Excitation Contribution : 5.6857 %
||T1||/||T2|| : 4.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087579 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114140 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.055566 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.058805 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.047996 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5657 %
Double Excitation Contribution : 83.4343 %
||T1||/||T2|| : 0.4456
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 | | -0.102389 |
| 2 1 | 3 3 | 33 | | -0.381309 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.656057 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.206140 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | -0.534107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.081402
Printed all double excitations greater than 0.182685
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= 0.484997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281330 7.655388
2 0.485186 13.202577
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= 0.485186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281330 7.655385
2 0.485186 13.202572
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.902374049412529
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9546 %
Double Excitation Contribution : 6.0454 %
||T1||/||T2|| : 3.9423
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 | | 0.965196 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111310 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130604 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3725 %
Double Excitation Contribution : 5.6275 %
||T1||/||T2|| : 4.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 32 | | 0.960436 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086325 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.113377 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | 3497 | -0.055210 |
| 1 1 2 1 | 21 18 1 2 | 66 45 | 3498 | 0.058718 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | 3499 | 0.047898 |
| 4 3 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047445
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281463 7.658994
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281463 7.658992
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.106096873002699
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9958 %
Double Excitation Contribution : 6.0042 %
||T1||/||T2|| : 3.9566
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 | | 0.965419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110539 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130263 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049007
*******************************************************************************
--------------------------
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= 0.695473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2218958878 6.0380942565
2 0.4114626980 11.1964695642
3 0.6515761323 17.7302884793
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.165663755707556
@@ 2 2 -122.976096945437902
@@ 2 3 -122.735983511123166
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3503 %
Double Excitation Contribution (+/-): 0.0594 % / 0.5904 %
||T1||/||T2|| : 12.3658
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 | | 0.915209 |
| 2 1 | 2 3 | 32 | | 0.389414 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029587 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037942 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025934 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0582 %
Double Excitation Contribution (+/-): 0.0827 % / 0.8592 %
||T1||/||T2|| : 10.2555
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 | | -0.378880 |
| 2 1 | 2 3 | 32 | | 0.912079 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025533 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021274 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044167 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037145 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.030753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9516 %
Double Excitation Contribution (+/-): 0.2907 % / 90.7577 %
||T1||/||T2|| : 0.3136
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 | | -0.210022 |
| 2 1 | 1 2 | 16 | | -0.087081 |
| 2 1 | 1 3 | 31 | | 0.099340 |
| 2 1 | 2 3 | 32 | | 0.074845 |
| 2 1 | 3 3 | 33 | | -0.136865 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.763492 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193774 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.491748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.059839
Printed all double excitations greater than 0.190839
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= 0.651576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221908 6.038417
2 0.411487 11.197137
3 0.652263 17.748977
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= 0.652263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221908 6.038413
2 0.411487 11.197133
3 0.652253 17.748710
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -122.735306545093380
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3508 %
Double Excitation Contribution (+/-): 0.0593 % / 0.5899 %
||T1||/||T2|| : 12.3710
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 | | 0.915211 |
| 2 1 | 2 3 | 32 | | 0.389418 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029534 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037938 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025922 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0596 %
Double Excitation Contribution (+/-): 0.0825 % / 0.8579 %
||T1||/||T2|| : 10.2633
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 | | -0.378845 |
| 2 1 | 2 3 | 32 | | 0.912104 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025505 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021271 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.044118 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037136 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.030734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0390 %
Double Excitation Contribution (+/-): 0.2904 % / 90.6707 %
||T1||/||T2|| : 0.3152
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 | | -0.210621 |
| 2 1 | 1 2 | 16 | | -0.087604 |
| 2 1 | 1 3 | 31 | | 0.099481 |
| 2 1 | 2 3 | 32 | | 0.074932 |
| 2 1 | 3 3 | 33 | | -0.138484 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.762412 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193998 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | -0.492108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.060130
Printed all double excitations greater than 0.190747
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= 0.411487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222024 6.041588
2 0.411618 11.200709
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= 0.411618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222024 6.041588
2 0.411618 11.200708
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -122.975941186919471
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.0588 % / 0.5847 %
||T1||/||T2|| : 12.4259
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 | | 0.915255 |
| 2 1 | 2 3 | 32 | | 0.389406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029296 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037777 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025856 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.0817 % / 0.8503 %
||T1||/||T2|| : 10.3097
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 | | -0.378703 |
| 2 1 | 2 3 | 32 | | 0.912216 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025339 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021178 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | (-) 3496 | 0.043850 |
| 1 1 2 1 | 20 18 1 2 | 65 45 | (-) 3497 | -0.037040 |
| 1 1 2 1 | 22 18 1 2 | 67 45 | (-) 3499 | -0.030657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019309
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222101 6.043684
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -123.165458328796575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3596 %
Double Excitation Contribution (+/-): 0.0585 % / 0.5819 %
||T1||/||T2|| : 12.4560
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 | | 0.915297 |
| 2 1 | 2 3 | 32 | | 0.389356 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029164 |
| 2 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037697 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025818 |
| 2 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016005
*******************************************************************************
--------------------------
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= 0.694797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2811804293 7.6513086950
2 0.4849563398 13.1963332871
3 0.6602102374 17.9652344304
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.106379214130300
@@ 3 2 -122.902603303676472
@@ 3 3 -122.727349406025283
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6513 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9041 %
Double Excitation Contribution : 6.0959 %
||T1||/||T2|| : 3.9248
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 | | 0.964925 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112260 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.131037 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193808
Printed all double excitations greater than 0.049380
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1963 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3038 %
Double Excitation Contribution : 5.6962 %
||T1||/||T2|| : 4.0689
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960085 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087835 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114275 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.055607 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.058822 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.047997 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194220
Printed all double excitations greater than 0.047733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.3840 %
Double Excitation Contribution : 83.6160 %
||T1||/||T2|| : 0.4427
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 | | -0.102411 |
| 3 1 | 3 3 | 33 | | -0.378911 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.657477 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.205514 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.534594 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9562
Printed all single excitations greater than 0.080954
Printed all double excitations greater than 0.182884
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= 0.660210
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281207 7.652022
2 0.484997 13.197452
3 0.660678 17.977976
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= 0.660678
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281206 7.652014
2 0.484997 13.197439
3 0.660672 17.977806
Converged root to diff. 0.000006 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.726887399036301
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9126 %
Double Excitation Contribution : 6.0874 %
||T1||/||T2|| : 3.9278
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 | | 0.964971 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.112093 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130965 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095240 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193817
Printed all double excitations greater than 0.049345
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1974 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3143 %
Double Excitation Contribution : 5.6857 %
||T1||/||T2|| : 4.0728
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.087579 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.114140 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.055566 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.058805 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.047996 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058805 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194231
Printed all double excitations greater than 0.047690
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.5657 %
Double Excitation Contribution : 83.4343 %
||T1||/||T2|| : 0.4456
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 | | -0.102389 |
| 3 1 | 3 3 | 33 | | -0.381309 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.656057 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.206140 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | -0.534107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.081402
Printed all double excitations greater than 0.182685
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= 0.484997
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281330 7.655388
2 0.485186 13.202577
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= 0.485186
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281330 7.655385
2 0.485186 13.202572
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.902374049412472
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9546 %
Double Excitation Contribution : 6.0454 %
||T1||/||T2|| : 3.9423
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 | | 0.965196 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.111310 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130604 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.095043 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.193860
Printed all double excitations greater than 0.049175
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.3725 %
Double Excitation Contribution : 5.6275 %
||T1||/||T2|| : 4.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 32 | | 0.960436 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | 0.086325 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.113377 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | 3497 | -0.055210 |
| 1 1 3 1 | 15 18 1 2 | 66 45 | 3498 | -0.058718 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | 3499 | 0.047898 |
| 4 2 1 1 | 2 6 2 2 | 8 21 | 9626 | 0.058718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.194291
Printed all double excitations greater than 0.047445
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281463 7.658994
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.281463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.281463 7.658992
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.106096873002684
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9958 %
Double Excitation Contribution : 6.0042 %
||T1||/||T2|| : 3.9566
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 | | 0.965419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.110539 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | 0.130263 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.094843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049007
*******************************************************************************
--------------------------
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= 0.695473
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2218958878 6.0380942565
2 0.4114626980 11.1964695642
3 0.6515761323 17.7302884793
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.165663755707556
@@ 3 2 -122.976096945437860
@@ 3 3 -122.735983511123180
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3503 %
Double Excitation Contribution (+/-): 0.0594 % / 0.5904 %
||T1||/||T2|| : 12.3658
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 | | 0.915209 |
| 3 1 | 2 3 | 32 | | 0.389414 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029587 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037942 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025934 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016418 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199349
Printed all double excitations greater than 0.016121
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1965 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0582 %
Double Excitation Contribution (+/-): 0.0827 % / 0.8592 %
||T1||/||T2|| : 10.2555
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 | | -0.378880 |
| 3 1 | 2 3 | 32 | | 0.912079 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025533 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021274 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044167 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037145 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.030753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199056
Printed all double excitations greater than 0.019410
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7303 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.9516 %
Double Excitation Contribution (+/-): 0.2907 % / 90.7577 %
||T1||/||T2|| : 0.3136
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 | | -0.210022 |
| 3 1 | 1 2 | 16 | | -0.087081 |
| 3 1 | 1 3 | 31 | | 0.099340 |
| 3 1 | 2 3 | 32 | | 0.074845 |
| 3 1 | 3 3 | 33 | | -0.136865 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.763492 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193774 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.491748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9737
Printed all single excitations greater than 0.059839
Printed all double excitations greater than 0.190839
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= 0.651576
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221908 6.038417
2 0.411487 11.197137
3 0.652263 17.748977
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= 0.652263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.221908 6.038413
2 0.411487 11.197133
3 0.652253 17.748710
Converged root to diff. 0.000010 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -122.735306545093394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0384 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3508 %
Double Excitation Contribution (+/-): 0.0593 % / 0.5899 %
||T1||/||T2|| : 12.3710
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 | | 0.915211 |
| 3 1 | 2 3 | 32 | | 0.389418 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029534 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037938 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025922 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199350
Printed all double excitations greater than 0.016114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0596 %
Double Excitation Contribution (+/-): 0.0825 % / 0.8579 %
||T1||/||T2|| : 10.2633
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 | | -0.378845 |
| 3 1 | 2 3 | 32 | | 0.912104 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025505 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021271 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.044118 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037136 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.030734 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199057
Printed all double excitations greater than 0.019395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.0390 %
Double Excitation Contribution (+/-): 0.2904 % / 90.6707 %
||T1||/||T2|| : 0.3152
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 | | -0.210621 |
| 3 1 | 1 2 | 16 | | -0.087604 |
| 3 1 | 1 3 | 31 | | 0.099481 |
| 3 1 | 2 3 | 32 | | 0.074932 |
| 3 1 | 3 3 | 33 | | -0.138484 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | -0.762412 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.193998 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | -0.492108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.060130
Printed all double excitations greater than 0.190747
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= 0.411487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222024 6.041588
2 0.411618 11.200709
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= 0.411618
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222024 6.041588
2 0.411618 11.200708
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -122.975941186919428
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0416 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3565 %
Double Excitation Contribution (+/-): 0.0588 % / 0.5847 %
||T1||/||T2|| : 12.4259
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 | | 0.915255 |
| 3 1 | 2 3 | 32 | | 0.389406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029296 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037777 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025856 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199355
Printed all double excitations greater than 0.016043
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2007 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0680 %
Double Excitation Contribution (+/-): 0.0817 % / 0.8503 %
||T1||/||T2|| : 10.3097
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 | | -0.378703 |
| 3 1 | 2 3 | 32 | | 0.912216 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | 0.025339 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | 0.021178 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | (-) 3496 | 0.043850 |
| 1 1 3 1 | 14 18 1 2 | 65 45 | (-) 3497 | -0.037040 |
| 1 1 3 1 | 16 18 1 2 | 67 45 | (-) 3499 | -0.030657 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.199066
Printed all double excitations greater than 0.019309
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.222024
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.222101 6.043684
Converged root to diff. -0.000077 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -123.165458328796575
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3596 %
Double Excitation Contribution (+/-): 0.0585 % / 0.5819 %
||T1||/||T2|| : 12.4560
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 | | 0.915297 |
| 3 1 | 2 3 | 32 | | 0.389356 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.029164 |
| 3 1 1 1 | 2 17 3 2 | 32 44 | (-) 3386 | -0.037697 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | (-) 3388 | -0.025818 |
| 3 1 1 1 | 5 17 3 2 | 35 44 | (-) 3389 | -0.016322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9963
Printed all single excitations greater than 0.199359
Printed all double excitations greater than 0.016005
*******************************************************************************
--------------------------
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= 0.769863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5451181560 14.8334195821
2 0.6590166741 17.9327559191
3 0.7352299947 20.0066258684
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.842441487490689
@@ 4 2 -122.728542969390375
@@ 4 3 -122.652329648771556
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.4482 %
Double Excitation Contribution : 47.5518 %
||T1||/||T2|| : 1.0502
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 | | 0.720616 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.480885 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.315319 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.315319 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162593 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.144842
Printed all double excitations greater than 0.137916
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.3180 %
Double Excitation Contribution : 58.6820 %
||T1||/||T2|| : 0.8391
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 | | 0.630036 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.612038 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.275838 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.275838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.128558
Printed all double excitations greater than 0.153208
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0066 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0204 %
Double Excitation Contribution : 96.9796 %
||T1||/||T2|| : 0.1765
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 | | -0.121735 |
| 3 2 | 1 1 | 19 | | 0.121735 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.681864 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.681864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.034758
Printed all double excitations greater than 0.196956
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= 0.735230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545313 14.838721
2 0.659285 17.940056
3 0.735577 20.016058
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= 0.735577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545311 14.838669
2 0.659282 17.939985
3 0.735573 20.015966
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.651986401592680
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8387 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.6212 %
Double Excitation Contribution : 47.3788 %
||T1||/||T2|| : 1.0539
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 | | 0.721825 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.479621 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.314888 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.314888 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.145081
Printed all double excitations greater than 0.137665
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9400 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.1866 %
Double Excitation Contribution : 58.8134 %
||T1||/||T2|| : 0.8368
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 | | 0.628933 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.612389 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.276753 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.276753 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.128354
Printed all double excitations greater than 0.153380
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.0160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 3.0282 %
Double Excitation Contribution : 96.9718 %
||T1||/||T2|| : 0.1767
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 | | -0.121893 |
| 3 2 | 1 1 | 19 | | 0.121893 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.681836 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.681836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9795
Printed all single excitations greater than 0.034804
Printed all double excitations greater than 0.196948
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= 0.659282
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545722 14.849840
2 0.659850 17.955419
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= 0.659850
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.545719 14.849760
2 0.659845 17.955308
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.727714194391538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 52.9875 %
Double Excitation Contribution : 47.0125 %
||T1||/||T2|| : 1.0616
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 | | 0.724378 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.476948 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.313961 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.313961 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162730 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.145585
Printed all double excitations greater than 0.137131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.9553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.9175 %
Double Excitation Contribution : 59.0825 %
||T1||/||T2|| : 0.8322
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 | | 0.626643 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.613120 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.278626 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.278626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9612
Printed all single excitations greater than 0.127934
Printed all double excitations greater than 0.153730
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.545719
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546290 14.865311
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.546290
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.546287 14.865237
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.841272233419161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.8652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.5037 %
Double Excitation Contribution : 46.4963 %
||T1||/||T2|| : 1.0727
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 | | 0.727950 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.473198 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | 0.312630 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | 0.312630 |
| 3 2 1 1 | 2 2 3 3 | 32 32 | 2450 | 0.162796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9878
Printed all single excitations greater than 0.146292
Printed all double excitations greater than 0.136376
*******************************************************************************
--------------------------
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= 0.775938
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5674069935 15.4399297043
2 0.5850790169 15.9208099220
3 0.7427499506 20.2112542783
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -122.820152649939558
@@ 4 2 -122.802480626571068
@@ 4 3 -122.644809692845797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4399 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0421 %
Double Excitation Contribution (+/-): 0.0726 % / 0.8853 %
||T1||/||T2|| : 10.1681
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 | | 0.992193 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024490 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024490 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038962 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040164 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019575
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9208 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.0921 %
Double Excitation Contribution (+/-): 0.3069 % / 94.6010 %
||T1||/||T2|| : 0.2316
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 | | -0.146965 |
| 2 3 | 2 1 | 35 | | -0.058958 |
| 3 2 | 1 1 | 19 | | 0.146965 |
| 3 2 | 2 1 | 20 | | 0.058958 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.738325 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.424785 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.424785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.045131
Printed all double excitations greater than 0.194841
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2113 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.5223 %
Double Excitation Contribution (+/-): 0.3172 % / 82.1606 %
||T1||/||T2|| : 0.4609
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 | | -0.278277 |
| 3 2 | 1 1 | 19 | | -0.278277 |
| 4 1 | 1 3 | 13 | | 0.120009 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.625453 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.625453 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.083719
Printed all double excitations greater than 0.181635
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= 0.742750
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567413 15.440095
2 0.585490 15.932002
3 0.743072 20.220021
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= 0.743072
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567413 15.440093
2 0.585487 15.931900
3 0.743070 20.219951
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -122.644490077651213
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0425 %
Double Excitation Contribution (+/-): 0.0726 % / 0.8849 %
||T1||/||T2|| : 10.1705
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 | | 0.992194 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024451 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024451 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038958 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040160 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199040
Printed all double excitations greater than 0.019570
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1070 %
Double Excitation Contribution (+/-): 0.3063 % / 94.5867 %
||T1||/||T2|| : 0.2320
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 | | -0.147185 |
| 2 3 | 2 1 | 35 | | -0.059041 |
| 3 2 | 1 1 | 19 | | 0.147185 |
| 3 2 | 2 1 | 20 | | 0.059041 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.737971 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.425009 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.425009 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.045197
Printed all double excitations greater than 0.194826
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 20.2200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.6073 %
Double Excitation Contribution (+/-): 0.3166 % / 82.0761 %
||T1||/||T2|| : 0.4623
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 | | -0.279062 |
| 3 2 | 1 1 | 19 | | -0.279062 |
| 4 1 | 1 3 | 13 | | 0.119764 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | 0.625125 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.625125 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.083922
Printed all double excitations greater than 0.181541
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= 0.585487
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567500 15.442464
2 0.587308 15.981459
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= 0.587308
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567500 15.442457
2 0.587289 15.980946
Converged root to diff. 0.000019 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -122.800270681610641
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.0721 % / 0.8792 %
||T1||/||T2|| : 10.2039
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 | | 0.992223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024359 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024359 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038752 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040072 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019507
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.9809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 5.1791 %
Double Excitation Contribution (+/-): 0.3043 % / 94.5165 %
||T1||/||T2|| : 0.2337
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 | | -0.148183 |
| 2 3 | 2 1 | 35 | | -0.059583 |
| 3 2 | 1 1 | 19 | | 0.148183 |
| 3 2 | 2 1 | 20 | | 0.059583 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.736186 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.426052 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.426052 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9778
Printed all single excitations greater than 0.045515
Printed all double excitations greater than 0.194752
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.567500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.567503 15.442532
Converged root to diff. -0.000003 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -122.820057015807194
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.4425 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0487 %
Double Excitation Contribution (+/-): 0.0721 % / 0.8792 %
||T1||/||T2|| : 10.2039
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 | | 0.992223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.024359 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | 0.024359 |
| 2 1 3 1 | 10 2 1 2 | 43 29 | (-) 7471 | 0.038752 |
| 2 1 3 1 | 11 2 1 2 | 44 29 | (-) 7472 | -0.040072 |
| 2 1 3 1 | 13 2 1 2 | 46 29 | (-) 7474 | -0.035407 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199046
Printed all double excitations greater than 0.019507
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.0673098534
Total MP2 energy: -123.3679920927
Total CC2 energy: -123.3695917970
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2965215 | 8.06876 | 65078.953 | 97.54 |
| ^1A1 | 2 | 0.3897352 | 10.60523 | 85536.982 | 98.15 |
| ^1A1 | 3 | 0.5955056 | 16.20453 | 130698.377 | 96.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2715594 | 7.38951 | 59600.391 | 99.50 |
| ^3A1 | 2 | 0.3323484 | 9.04366 | 72942.036 | 99.70 |
| ^3A1 | 3 | 0.5642070 | 15.35285 | 123829.118 | 99.59 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2855850 | 7.77116 | 62678.665 | 96.92 |
| ^1B1 | 2 | 0.4891031 | 13.30917 | 107345.728 | 97.77 |
| ^1B1 | 3 | 0.7371414 | 20.05864 | 161783.845 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2201619 | 5.99091 | 48319.944 | 99.68 |
| ^3B1 | 2 | 0.4120687 | 11.21296 | 90438.616 | 99.59 |
| ^3B1 | 3 | 0.7264790 | 19.76850 | 159443.707 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2855850 | 7.77116 | 62678.665 | 96.92 |
| ^1B2 | 2 | 0.4891031 | 13.30917 | 107345.728 | 97.77 |
| ^1B2 | 3 | 0.7371414 | 20.05864 | 161783.845 | 95.45 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2201619 | 5.99091 | 48319.944 | 99.68 |
| ^3B2 | 2 | 0.4120687 | 11.21296 | 90438.616 | 99.59 |
| ^3B2 | 3 | 0.7264790 | 19.76850 | 159443.707 | 99.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5955047 | 16.20451 | 130698.166 | 95.77 |
| ^1A2 | 2 | 0.8405485 | 22.87249 | 184479.077 | 94.94 |
| ^1A2 | 3 | 0.8417463 | 22.90508 | 184741.957 | 96.09 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5690186 | 15.48378 | 124885.143 | 99.66 |
| ^3A2 | 2 | 0.8284570 | 22.54346 | 181825.299 | 98.72 |
| ^3A2 | 3 | 0.8400406 | 22.85867 | 184367.606 | 98.30 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.0730702675
2 ^1A1 -122.9798566251
3 ^1A1 -122.7740861668
1 ^3A1 -123.0980324318
2 ^3A1 -123.0372434236
3 ^3A1 -122.8053848147
1 ^1B1 -123.0840067824
2 ^1B1 -122.8804886664
3 ^1B1 -122.6324503558
1 ^3B1 -123.1494299324
2 ^3B1 -122.9575231409
3 ^3B1 -122.6431128057
1 ^1B2 -123.0840067824
2 ^1B2 -122.8804886664
3 ^1B2 -122.6324503558
1 ^3B2 -123.1494299324
2 ^3B2 -122.9575231409
3 ^3B2 -122.6431128057
1 ^1A2 -122.7740871297
2 ^1A2 -122.5290432683
3 ^1A2 -122.5278454998
1 ^3A2 -122.8005732098
2 ^3A2 -122.5411347686
3 ^3A2 -122.5295511649
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.3695917970
Total CCSD energy: -123.3799438277
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2954742 | 8.04026 | 64849.099 | 95.98 |
| ^1A1 | 2 | 0.3853004 | 10.48456 | 84563.659 | 96.21 |
| ^1A1 | 3 | 0.5605928 | 15.25451 | 123035.891 | 73.91 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2725488 | 7.41643 | 59817.544 | 99.20 |
| ^3A1 | 2 | 0.3342795 | 9.09621 | 73365.863 | 99.44 |
| ^3A1 | 3 | 0.5644655 | 15.35989 | 123885.847 | 99.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2823120 | 7.68210 | 61960.317 | 94.58 |
| ^1B1 | 2 | 0.4864520 | 13.23703 | 106763.873 | 95.23 |
| ^1B1 | 3 | 0.6947969 | 18.90639 | 152490.298 | 43.93 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2218301 | 6.03631 | 48686.090 | 99.42 |
| ^3B1 | 2 | 0.4117712 | 11.20486 | 90373.336 | 99.18 |
| ^3B1 | 3 | 0.6954732 | 18.92479 | 152638.724 | 23.86 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2823120 | 7.68210 | 61960.317 | 94.58 |
| ^1B2 | 2 | 0.4864520 | 13.23703 | 106763.873 | 95.23 |
| ^1B2 | 3 | 0.6947969 | 18.90639 | 152490.298 | 43.93 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2218301 | 6.03631 | 48686.090 | 99.42 |
| ^3B2 | 2 | 0.4117712 | 11.20486 | 90373.336 | 99.18 |
| ^3B2 | 3 | 0.6954732 | 18.92479 | 152638.724 | 23.86 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5605938 | 15.25453 | 123036.114 | 67.87 |
| ^1A2 | 2 | 0.6854144 | 18.65107 | 150431.065 | 29.47 |
| ^1A2 | 3 | 0.7698634 | 20.94905 | 168965.495 | 6.27 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5677956 | 15.45050 | 124616.720 | 99.18 |
| ^3A2 | 2 | 0.6257925 | 17.02868 | 137345.567 | 7.43 |
| ^3A2 | 3 | 0.7759379 | 21.11435 | 170298.693 | 33.92 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.0844695888
2 ^1A1 -122.9946434432
3 ^1A1 -122.8193510557
1 ^3A1 -123.1073950388
2 ^3A1 -123.0456643564
3 ^3A1 -122.8154783692
1 ^1B1 -123.0976318487
2 ^1B1 -122.8934918256
3 ^1B1 -122.6851469005
1 ^3B1 -123.1581136787
2 ^3B1 -122.9681726094
3 ^3B1 -122.6844706201
1 ^1B2 -123.0976318487
2 ^1B2 -122.8934918256
3 ^1B2 -122.6851469005
1 ^3B2 -123.1581136787
2 ^3B2 -122.9681726094
3 ^3B2 -122.6844706201
1 ^1A2 -122.8193500371
2 ^1A2 -122.6945294550
3 ^1A2 -122.6100803797
1 ^3A2 -122.8121482685
2 ^3A2 -122.7541513710
3 ^3A2 -122.6040058825
Total SCF energy: -123.0673098534
Total RSTAR energy: -123.3799438277
Total CC3 energy: -123.3875596435
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.2943461 | 8.00956 | 64601.497 | 95.38 |
| ^1A1 | 2 | 0.3842170 | 10.45508 | 84325.880 | 95.89 |
| ^1A1 | 3 | 0.5462891 | 14.86528 | 119896.588 | 61.17 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2718829 | 7.39831 | 59671.391 | 99.09 |
| ^3A1 | 2 | 0.3347974 | 9.11030 | 73479.544 | 99.38 |
| ^3A1 | 3 | 0.5640367 | 15.34822 | 123791.747 | 99.07 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2814628 | 7.65899 | 61773.937 | 94.00 |
| ^1B1 | 2 | 0.4851856 | 13.20257 | 106485.928 | 94.37 |
| ^1B1 | 3 | 0.6606722 | 17.97781 | 145000.796 | 16.57 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.2221013 | 6.04368 | 48745.604 | 99.36 |
| ^3B1 | 2 | 0.4116185 | 11.20071 | 90339.808 | 99.07 |
| ^3B1 | 3 | 0.6522531 | 17.74871 | 143153.007 | 9.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2814628 | 7.65899 | 61773.937 | 94.00 |
| ^1B2 | 2 | 0.4851856 | 13.20257 | 106485.928 | 94.37 |
| ^1B2 | 3 | 0.6606722 | 17.97781 | 145000.796 | 16.57 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.2221013 | 6.04368 | 48745.604 | 99.36 |
| ^3B2 | 2 | 0.4116185 | 11.20071 | 90339.808 | 99.07 |
| ^3B2 | 3 | 0.6522531 | 17.74871 | 143153.007 | 9.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5462874 | 14.86524 | 119896.227 | 53.50 |
| ^1A2 | 2 | 0.6598454 | 17.95531 | 144819.335 | 40.92 |
| ^1A2 | 3 | 0.7355732 | 20.01597 | 161439.665 | 3.03 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5675026 | 15.44253 | 124552.429 | 99.05 |
| ^3A2 | 2 | 0.5872890 | 15.98095 | 128895.027 | 5.18 |
| ^3A2 | 3 | 0.7430696 | 20.21995 | 163084.918 | 17.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.0932135617
2 ^1A1 -123.0033426599
3 ^1A1 -122.8412705890
1 ^3A1 -123.1156767772
2 ^3A1 -123.0527622035
3 ^3A1 -122.8235229367
1 ^1B1 -123.1060968730
2 ^1B1 -122.9023740494
3 ^1B1 -122.7268873990
1 ^3B1 -123.1654583288
2 ^3B1 -122.9759411869
3 ^3B1 -122.7353065451
1 ^1B2 -123.1060968730
2 ^1B2 -122.9023740494
3 ^1B2 -122.7268873990
1 ^3B2 -123.1654583288
2 ^3B2 -122.9759411869
3 ^3B2 -122.7353065451
1 ^1A2 -122.8412722334
2 ^1A2 -122.7277141944
3 ^1A2 -122.6519864016
1 ^3A2 -122.8200570158
2 ^3A2 -122.8002706816
3 ^3A2 -122.6444900777
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 11458.788 1219.501
Date and time (Linux) : Wed Oct 9 18:08:58 2019
Host name : nazare040.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 3 hours 11 minutes 0 seconds
Total wall time used in DALTON: 20 minutes 20 seconds
Date and time (Linux) : Wed Oct 9 18:08:58 2019
Host name : nazare040.cluster
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