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BSE-PES/Data/diatomics/BF/TZ/bf_bf-17.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare022.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.700
*******************************************************************
*********** 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 0.62370037 Isotope 1
5 : 0.00000000 0.00000000 -1.07629963 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-pVTZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 47 35 [10s5p2d1f|4s3p2d1f]
F 1 9.0000 47 35 [10s5p2d1f|4s3p2d1f]
----------------------------------------------------------------------
total: 2 14.0000 94 70
----------------------------------------------------------------------
Cartesian basis used.
(Note that d, f, ... atomic GTOs are not all normalized.)
Threshold for neglecting AO integrals: 1.00D-12
Cartesian Coordinates (a.u.)
----------------------------
Total number of coordinates: 6
B : 1 x 0.0000000000 2 y 0.0000000000 3 z -1.0762996327
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6237003673
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 : 0.899601 0.000000
Max interatomic separation is 0.8996 Angstrom ( 1.7000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.8996 Angstrom ( 1.7000 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 0.899601
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 5.640847 0.000000 1.000000 0.000000
IC 5.640847 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 89592.76 MHz ( 2.988493 cm-1)
@ Nuclear repulsion energy : 26.470588235294 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 0.23180514 0.58918986 1.96532583
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.19 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
-26.388337 -7.755253 -1.795357 -0.772690 -0.352796
-0.120668
Huckel EWMO eigenvalues for symmetry : 2
-0.812556 -0.227344
Huckel EWMO eigenvalues for symmetry : 3
-0.812556 -0.227344
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare022.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.22 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.392123860 3.29D+00 -1.23D+02 5 1 1 0
Virial theorem: -V/T = 1.989851
@ MULPOP B 0.16; F -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.810138374 9.20D-01 -4.18D-01 5 1 1 0
Virial theorem: -V/T = 1.971120
@ MULPOP B -0.27; F 0.27;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.837926317 2.41D-01 -2.78D-02 5 1 1 0
Virial theorem: -V/T = 1.983097
@ MULPOP B -0.37; F 0.37;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.841345115 7.37D-02 -3.42D-03 5 1 1 0
Virial theorem: -V/T = 1.980360
@ MULPOP B -0.34; F 0.34;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.841766312 1.48D-02 -4.21D-04 5 1 1 0
Virial theorem: -V/T = 1.981009
@ MULPOP B -0.35; F 0.35;
-----------------------------------------------------------------------------
@ 6 -123.841801571 2.48D-03 -3.53D-05 5 1 1 0
Virial theorem: -V/T = 1.980939
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 7 -123.841802724 4.29D-04 -1.15D-06 5 1 1 0
Virial theorem: -V/T = 1.980955
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 8 -123.841802746 5.37D-05 -2.15D-08 5 1 1 0
Virial theorem: -V/T = 1.980952
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 9 -123.841802746 6.85D-06 -3.54D-10 5 1 1 0
Virial theorem: -V/T = 1.980952
@ MULPOP B -0.36; F 0.36;
-----------------------------------------------------------------------------
@ 10 -123.841802746 7.49D-07 -3.24D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.841802746152 7.49D-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 -26.44833458 -7.63824455 -1.91148982 -0.98897431 -0.36338160
0.15627125 0.24042337 0.54424496 0.54455749 0.76702985
0.92967223 0.95997124 1.55756084 1.73988211 1.94912887
2.05107368 2.32606450 2.39340210 2.86051681 3.38862027
3.61474549 4.49768076 4.93705782 6.48471037 7.45495377
2 B1 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636
1.22008471 1.92757925 2.06863878 2.39085507 2.51049428
3.37429396 5.27053173 7.24373757 7.63997640 9.03723459
10.29732448
3 B2 -0.92251755 0.13593264 0.37271010 0.70033464 0.93252636
1.22008471 1.92757925 2.06863878 2.39085507 2.51049428
3.37429396 5.27053173 7.24373757 7.63997640 9.03723459
10.29732448
4 A2 0.54424496 1.73988211 2.05107368 2.86051681 7.45495377
9.01773141
E(LUMO) : 0.13593264 au (symmetry 3)
- E(HOMO) : -0.36338160 au (symmetry 1)
------------------------------------------
gap : 0.49931424 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.385 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.841802746152
@ Nuclear repulsion: 26.470588235294
@ Electronic energy: -150.312390981446
@ Final gradient norm: 0.000000748685
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare022.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 0.0016 0.9952 -0.0644 0.0354 0.0040 0.0166 -0.0956
2 B :s 0.0059 0.0042 0.3961 -0.4326 0.6989 -0.0326 -0.0391
3 B :s 0.0008 0.0118 -0.0163 0.0080 -0.0449 -0.6842 0.7023
4 B :s -0.0030 -0.0052 -0.1409 0.1816 0.3128 2.8719 -3.4176
5 B :pz 0.0011 0.0470 0.5097 -0.5973 -0.6442 0.2602 -0.2286
6 B :pz 0.0031 -0.0307 -0.1980 0.2231 0.1382 -0.5852 -0.9290
7 B :pz -0.0003 -0.0160 -0.1795 0.2213 0.1209 0.9988 1.1085
8 B :dxx -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302
9 B :dyy -0.0001 -0.0022 -0.0160 0.0139 0.0066 -0.0729 0.1302
10 B :dzz 0.0001 0.0051 0.0326 -0.0303 -0.0203 -0.1045 0.0633
11 B :dxx 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642
12 B :dyy 0.0002 0.0003 -0.0180 0.0163 -0.0054 -0.4750 0.6642
13 B :dzz 0.0007 0.0009 0.0065 -0.0122 -0.0307 -0.4043 0.6516
14 B :fxxz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570
15 B :fyyz -0.0001 0.0006 0.0041 -0.0071 -0.0020 0.0529 0.0570
16 B :fzzz -0.0002 0.0022 0.0140 -0.0149 -0.0067 0.0570 0.0508
17 F :s 0.9941 -0.0048 -0.0156 0.0085 -0.0025 -0.0143 0.0051
18 F :s -0.0179 0.0071 0.9040 0.2770 -0.1453 -0.2215 -0.0651
19 F :s 0.0081 -0.0053 -0.0148 0.0154 0.0085 0.0678 0.0329
20 F :s -0.0061 0.0061 -0.2455 0.3107 -0.0216 -0.6009 0.1576
21 F :pz -0.0033 -0.0237 -0.2524 0.9946 0.0973 -0.1301 0.0657
22 F :pz 0.0021 0.0253 0.0928 -0.1140 -0.0317 -0.0057 -0.0994
23 F :pz 0.0026 0.0058 0.1034 -0.1604 -0.0335 -0.1137 -0.2783
27 F :dxx 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232
28 F :dyy 0.0031 -0.0043 -0.0082 0.0137 0.0090 0.0415 0.0232
29 F :dzz 0.0028 -0.0038 0.0042 -0.0011 0.0019 0.0816 0.0490
32 F :fzzz 0.0000 -0.0021 -0.0087 0.0100 0.0032 -0.0041 0.0028
Orbital 8 9 10 11 12 13 14
1 B :s -0.0000 0.1121 -0.0857 0.1767 -0.3321 0.1810 0.0000
2 B :s -0.0000 0.6752 -0.9023 0.9887 -1.8372 0.7686 -0.0000
3 B :s 0.0000 -0.8183 2.1120 0.5749 0.4291 -1.7606 -0.0000
4 B :s 0.0000 1.3571 -3.6208 -1.2908 -1.2305 0.8733 0.0000
5 B :pz 0.0000 0.2829 0.0855 0.6330 1.5535 1.8311 -0.0000
6 B :pz -0.0000 -2.2376 3.3181 -1.1140 -4.8528 -5.0410 0.0000
7 B :pz -0.0000 0.5832 -0.1663 -1.0553 0.0935 -0.0744 0.0000
8 B :dxx 0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 -0.1974
9 B :dyy -0.0229 -0.0547 0.2430 0.0874 0.1281 0.1025 0.1974
10 B :dzz 0.0000 -0.1184 0.3601 -0.0382 -0.0258 -0.5932 -0.0000
11 B :dxx -0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 0.1702
12 B :dyy 0.5087 -0.6998 0.9898 0.2248 0.8332 -0.5811 -0.1702
13 B :dzz -0.0000 0.0094 2.3478 -0.6753 0.0072 -0.3000 0.0000
14 B :fxxz -0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 -0.3586
15 B :fyyz 0.0216 0.1524 -0.1539 0.1111 0.3636 0.4542 0.3586
16 B :fzzz -0.0000 0.1953 -0.0733 -0.0004 0.3003 0.4381 0.0000
17 F :s 0.0000 0.0189 -0.0118 0.0832 0.1035 -0.0226 -0.0000
18 F :s 0.0000 0.1917 -0.2474 -0.0137 0.5543 -0.3710 -0.0000
19 F :s 0.0000 -0.0549 -0.0484 -0.3506 0.3989 -0.1987 -0.0000
20 F :s 0.0000 0.2506 -3.7979 2.2927 -0.4906 2.7703 0.0000
21 F :pz -0.0000 -0.1606 -0.1940 -0.0862 0.0745 0.6456 0.0000
22 F :pz 0.0000 -0.3049 0.2493 -0.8909 -0.7374 -0.6349 -0.0000
23 F :pz 0.0000 -0.0547 0.2383 2.3515 0.8057 -1.0550 -0.0000
24 F :dxx -0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 -0.0118
25 F :dyy 0.0053 -0.0072 -0.0042 -0.0473 0.0233 -0.0140 0.0118
26 F :dzz -0.0000 -0.0045 -0.0080 -0.0223 0.0395 -0.0221 0.0000
27 F :dxx -0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 -0.1527
28 F :dyy 0.0095 -0.0696 -0.0019 -0.2411 0.2740 -0.2495 0.1527
29 F :dzz 0.0000 0.0684 -0.0897 -0.2808 0.4498 0.1461 -0.0000
30 F :fxxz 0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 -0.0083
31 F :fyyz -0.0016 0.0157 -0.0015 0.0530 0.0374 0.0216 0.0083
32 F :fzzz -0.0000 0.0056 -0.0033 0.0561 0.0209 0.0110 0.0000
Orbital 15
1 B :s -0.2790
2 B :s -0.1557
3 B :s 4.6381
4 B :s -3.1645
5 B :pz -0.1681
6 B :pz 6.4207
7 B :pz -0.0102
8 B :dxx 0.6123
9 B :dyy 0.6123
10 B :dzz 0.8038
11 B :dxx 1.1211
12 B :dyy 1.1211
13 B :dzz 2.5934
14 B :fxxz -0.2711
15 B :fyyz -0.2711
16 B :fzzz -0.0169
17 F :s 0.1461
18 F :s 0.7105
19 F :s 0.6798
20 F :s -12.7449
21 F :pz 0.1141
22 F :pz 0.7469
23 F :pz 1.7870
24 F :dxx 0.0391
25 F :dyy 0.0391
26 F :dzz 0.0538
27 F :dxx 0.5089
28 F :dyy 0.5089
29 F :dzz 0.5890
30 F :fxxz -0.0160
31 F :fyyz -0.0160
32 F :fzzz -0.0218
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000
2 B :px 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000
3 B :px 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000
4 B :dxz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000
5 B :dxz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000
6 B :fxxx -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040
7 B :fxyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120
8 B :fxzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000
9 F :px -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000
10 F :px 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000
11 F :px 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000
12 F :dxz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000
13 F :dxz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000
14 F :fxxx -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010
15 F :fxyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030
16 F :fxzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000
Orbital 8 9 10 11
1 B :px -0.6205 0.0567 -0.1138 2.2244
2 B :px 0.2980 -3.8385 4.1079 -0.4367
3 B :px -0.0209 0.4100 -0.5233 -0.5447
4 B :dxz 0.6573 -0.6267 -0.5017 1.3234
5 B :dxz -1.1894 -0.5072 0.0008 0.6725
6 B :fxxx -0.0242 0.6646 -0.5773 -0.0150
7 B :fxyy -0.0242 0.6646 -0.5773 -0.0150
8 B :fxzz -0.6472 -0.2879 -1.1144 0.5918
9 F :px -0.3762 -0.1293 0.1906 -1.7035
10 F :px 0.4465 1.3826 0.7321 1.7343
11 F :px 1.5673 0.7902 -0.1233 -1.6275
12 F :dxz -0.0068 0.0379 0.0122 -0.0089
13 F :dxz -0.4003 -0.0151 0.1684 1.4815
14 F :fxxx -0.0225 -0.0681 -0.0224 -0.1626
15 F :fxyy -0.0225 -0.0681 -0.0224 -0.1626
16 F :fxzz -0.0279 -0.0389 -0.0095 -0.1907
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.4616 -0.4883 0.3560 -0.1766 -1.5568 -3.9463 0.0000
2 B :py 0.1989 0.6235 1.8621 1.9147 1.3777 7.2788 -0.0000
3 B :py 0.1478 -0.9739 -1.0539 -0.1135 -0.2557 0.7027 -0.0000
4 B :dyz -0.0498 0.0277 0.0588 0.0074 -0.1717 0.3434 -0.0000
5 B :dyz -0.0065 -0.0239 -0.1872 1.7202 -1.0454 0.8360 -0.0000
6 B :fxxy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 -0.6120
7 B :fyyy -0.0031 -0.0512 -0.1112 -0.0978 -0.1608 -0.4768 0.2040
8 B :fyzz -0.0138 -0.0434 -0.1086 0.0262 -0.2688 -0.2543 -0.0000
9 F :py -0.9172 0.3059 -0.2471 -0.3106 -0.1495 0.3268 0.0000
10 F :py 0.0155 -0.0704 -0.0109 -0.3027 -0.8891 0.1456 -0.0000
11 F :py 0.0569 0.1599 -0.2797 -1.2518 2.6348 -2.1928 0.0000
12 F :dyz 0.0118 0.0005 -0.0126 -0.0126 0.0292 -0.0136 -0.0000
13 F :dyz 0.0273 0.0087 0.0045 0.0848 -0.0189 0.3400 -0.0000
14 F :fxxy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 -0.0030
15 F :fyyy -0.0006 0.0059 0.0001 0.0183 0.0645 -0.0073 0.0010
16 F :fyzz -0.0082 0.0050 -0.0060 0.0138 0.0590 -0.0473 0.0000
Orbital 8 9 10 11
1 B :py -0.6205 0.0567 -0.1138 2.2244
2 B :py 0.2980 -3.8385 4.1079 -0.4367
3 B :py -0.0209 0.4100 -0.5233 -0.5447
4 B :dyz 0.6573 -0.6267 -0.5017 1.3234
5 B :dyz -1.1894 -0.5072 0.0008 0.6725
6 B :fxxy -0.0242 0.6646 -0.5773 -0.0150
7 B :fyyy -0.0242 0.6646 -0.5773 -0.0150
8 B :fyzz -0.6472 -0.2879 -1.1144 0.5918
9 F :py -0.3762 -0.1293 0.1906 -1.7035
10 F :py 0.4465 1.3826 0.7321 1.7343
11 F :py 1.5673 0.7902 -0.1233 -1.6275
12 F :dyz -0.0068 0.0379 0.0122 -0.0089
13 F :dyz -0.4003 -0.0151 0.1684 1.4815
14 F :fxxy -0.0225 -0.0681 -0.0224 -0.1626
15 F :fyyy -0.0225 -0.0681 -0.0224 -0.1626
16 F :fyzz -0.0279 -0.0389 -0.0095 -0.1907
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy -0.0459 0.3949 1.0402 0.5573 0.2835 0.1831
2 B :dxy 1.0173 -0.3404 -0.5556 0.0424 -0.0783 0.0737
3 B :fxyz 0.0432 0.7172 -0.4950 0.8664 0.2211 0.2755
4 F :dxy 0.0106 0.0236 -0.0032 0.0124 -0.2389 1.1665
5 F :dxy 0.0189 0.3053 0.1251 -1.2621 -0.0773 -0.8302
6 F :fxyz -0.0032 0.0166 -0.0169 0.0013 1.0150 0.2751
Total CPU time used in SIRIUS : 0.43 seconds
Total wall time used in SIRIUS : 0.09 seconds
Date and time (Linux) : Wed Oct 9 15:41:03 2019
Host name : nazare022.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.1847933180724084
Iter. 1: Coupled cluster CC2 energy : -124.1847253088351266
Iter. 2: Coupled cluster CC2 energy : -124.1869275215067887
Iter. 3: Coupled cluster CC2 energy : -124.1872851165518625
Iter. 4: Coupled cluster CC2 energy : -124.1872124027200499
Iter. 5: Coupled cluster CC2 energy : -124.1872097718099468
Iter. 6: Coupled cluster CC2 energy : -124.1872132851658819
Iter. 7: Coupled cluster CC2 energy : -124.1872130506682481
Iter. 8: Coupled cluster CC2 energy : -124.1872129496127712
Iter. 9: Coupled cluster CC2 energy : -124.1872129544799037
CC2 energy converged to within 0.10D-07 is -124.187212954480
Final 2-norm of the CC vector function: 5.24755622D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8418027462
Total MP2 energy: -124.1847933181
Total CC2 energy: -124.1872129545
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3159953837 8.5986717937
2 0.3972502809 10.8097300215
3 0.6040132396 16.4360363318
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.871217570805584
@@ 1 2 -123.789962673565327
@@ 1 3 -123.583199714838713
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5987 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3850 %
Double Excitation Contribution : 2.6150 %
||T1||/||T2|| : 6.1026
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.975210 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.076209 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.067897 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.044371 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.036503 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.040388 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.040388 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.197368
Printed all double excitations greater than 0.032342
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8097 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0411 %
Double Excitation Contribution : 1.9589 %
||T1||/||T2|| : 7.0745
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.977626 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.037385 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.085936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198031
Printed all double excitations greater than 0.027992
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.1561 %
Double Excitation Contribution : 3.8439 %
||T1||/||T2|| : 5.0015
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.979526 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | -0.060297 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | 6215 | 0.042205 |
| 1 1 1 1 | 4 3 5 5 | 112 111 | 6327 | 0.071815 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.070273 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.062946 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.070273 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.062946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9939
Printed all single excitations greater than 0.196118
Printed all double excitations greater than 0.039212
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.111
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2865907530 7.7985310917
2 0.3401273776 9.2553367532
3 0.5727722799 15.5859265740
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.900622201451725
@@ 1 2 -123.847085576844378
@@ 1 3 -123.614440674549499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7985 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4732 %
Double Excitation Contribution (+/-): 0.1039 % / 0.4229 %
||T1||/||T2|| : 13.7414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.964269 |
| 1 1 | 4 5 | 112 | | -0.203450 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030497 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.027701 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.018382 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.018382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9867
Printed all single excitations greater than 0.199473
Printed all double excitations greater than 0.014516
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.2553 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6942 %
Double Excitation Contribution (+/-): 0.0418 % / 0.2641 %
||T1||/||T2|| : 18.0554
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.976535 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026384 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.013659 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.014316 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.016915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9772
Printed all single excitations greater than 0.199694
Printed all double excitations greater than 0.011060
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5199 %
Double Excitation Contribution (+/-): 0.0877 % / 0.3924 %
||T1||/||T2|| : 14.3969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.965934 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.015983 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.032121 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.023179 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9669
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013858
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797646656 7.6127838032
2 0.4446638753 12.0999195546
3 0.7274656719 19.7953478966
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.907448288908853
@@ 2 2 -123.742549079195697
@@ 2 3 -123.459747282617613
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0002 %
Double Excitation Contribution : 2.9998 %
||T1||/||T2|| : 5.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.970120 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070958 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072200 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.040255 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063161 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.040255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4076 %
Double Excitation Contribution : 2.5924 %
||T1||/||T2|| : 6.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.964773 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.059007 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085009 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.036236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1111 %
Double Excitation Contribution : 4.8889 %
||T1||/||T2|| : 4.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.890633 |
| 2 1 | 2 4 | 47 | | 0.345571 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.071653 |
| 2 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.051249 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.046556 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.062818 |
| 2 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.047476 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.044802 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044222
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893393330 5.1521853367
2 0.3977662897 10.8237713357
3 0.7114112413 19.3584846170
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.997873621465700
@@ 2 2 -123.789446664745853
@@ 2 3 -123.475801713227284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6914 %
Double Excitation Contribution (+/-): 0.0561 % / 0.2525 %
||T1||/||T2|| : 17.9737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.879872 |
| 2 1 | 2 5 | 62 | | -0.467770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016130 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020249 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199691
Printed all double excitations greater than 0.011110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5394 %
Double Excitation Contribution (+/-): 0.0712 % / 0.3894 %
||T1||/||T2|| : 14.7002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.461672 |
| 2 1 | 2 5 | 62 | | 0.876827 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018432 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023131 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022753 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018103 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015010 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.014833 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3292 %
Double Excitation Contribution (+/-): 0.5472 % / 1.1236 %
||T1||/||T2|| : 7.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 46 | | -0.869496 |
| 2 1 | 2 4 | 47 | | 0.397036 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.027583 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.026204 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.030078 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025852
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2797646656 7.6127838032
2 0.4446638753 12.0999195546
3 0.7274656719 19.7953478966
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.907448288908867
@@ 3 2 -123.742549079195683
@@ 3 3 -123.459747282617599
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.6128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0002 %
Double Excitation Contribution : 2.9998 %
||T1||/||T2|| : 5.6865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.970120 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.070958 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.072200 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.040255 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.063161 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.040255 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.196977
Printed all double excitations greater than 0.034640
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0999 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4076 %
Double Excitation Contribution : 2.5924 %
||T1||/||T2|| : 6.1298
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.964773 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.059007 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.085009 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.036236 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197391
Printed all double excitations greater than 0.032202
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1111 %
Double Excitation Contribution : 4.8889 %
||T1||/||T2|| : 4.4107
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.890633 |
| 3 1 | 2 4 | 47 | | 0.345571 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.062818 |
| 3 1 1 1 | 2 17 1 3 | 2 71 | 7562 | -0.047476 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | 7563 | -0.044802 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.071653 |
| 3 1 1 1 | 2 17 2 3 | 17 71 | 7577 | -0.051249 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | 7578 | -0.046556 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9648
Printed all single excitations greater than 0.195050
Printed all double excitations greater than 0.044222
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 62
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1893393330 5.1521853367
2 0.3977662897 10.8237713357
3 0.7114112413 19.3584846170
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.997873621465700
@@ 3 2 -123.789446664745839
@@ 3 3 -123.475801713227284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.1522 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6914 %
Double Excitation Contribution (+/-): 0.0561 % / 0.2525 %
||T1||/||T2|| : 17.9737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.879872 |
| 3 1 | 2 5 | 62 | | -0.467770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.016130 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.020249 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.012896 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199691
Printed all double excitations greater than 0.011110
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8238 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5394 %
Double Excitation Contribution (+/-): 0.0712 % / 0.3894 %
||T1||/||T2|| : 14.7002
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.461672 |
| 3 1 | 2 5 | 62 | | 0.876827 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018432 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.014833 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.023131 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.022753 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.018103 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.015010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199539
Printed all double excitations greater than 0.013574
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.3585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3292 %
Double Excitation Contribution (+/-): 0.5472 % / 1.1236 %
||T1||/||T2|| : 7.6716
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 46 | | -0.869496 |
| 3 1 | 2 4 | 47 | | 0.397036 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.030078 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.027583 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.026204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9571
Printed all single excitations greater than 0.198322
Printed all double excitations greater than 0.025852
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6040135716 16.4360453636
2 0.6937275749 18.8772875766
3 0.6951966880 18.9172641782
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.583199382924803
@@ 4 2 -123.493485379618193
@@ 4 3 -123.492016266498098
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 16.4360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0626 %
Double Excitation Contribution : 4.9374 %
||T1||/||T2|| : 4.3879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.973941 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.139728 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.062593 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.062592 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.053171 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059941 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.071414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.195000
Printed all double excitations greater than 0.044440
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.8773 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9697 %
Double Excitation Contribution : 4.0303 %
||T1||/||T2|| : 4.8798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.626662 |
| 2 3 | 2 1 | 47 | | 0.278681 |
| 3 2 | 1 1 | 31 | | 0.626540 |
| 3 2 | 2 1 | 32 | | -0.278631 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.041843 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.041851 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.041852 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.041842 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.195928
Printed all double excitations greater than 0.040151
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9173 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4442 %
Double Excitation Contribution : 4.5558 %
||T1||/||T2|| : 4.5771
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.629152 |
| 2 3 | 2 1 | 47 | | -0.269661 |
| 3 2 | 1 1 | 31 | | 0.629153 |
| 3 2 | 2 1 | 32 | | -0.269664 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.047147 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.043533 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.043534 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.048619 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.048618 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9736
Printed all single excitations greater than 0.195391
Printed all double excitations greater than 0.042689
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 25
Start vector guessed from diagonal
... selected element no.***
Start vector guessed from diagonal
... selected element no. 31
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5786689153 15.7463821853
2 0.6795216560 18.4907248600
3 0.6925261406 18.8445948875
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.608544039152335
@@ 4 2 -123.507691298494819
@@ 4 3 -123.494686813871240
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.7464 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6331 %
Double Excitation Contribution (+/-): 0.0648 % / 0.3021 %
||T1||/||T2|| : 16.4793
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.983497 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020854 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.021370 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.019288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199633
Printed all double excitations greater than 0.012114
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 18.4907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7354 %
Double Excitation Contribution (+/-): 0.3411 % / 0.9235 %
||T1||/||T2|| : 8.8359
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.615366 |
| 2 3 | 2 1 | 47 | | -0.296428 |
| 3 2 | 1 1 | 31 | | 0.615358 |
| 3 2 | 2 1 | 32 | | -0.296427 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.007407 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.007416 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | -0.006615 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | 0.006394 |
| 4 2 2 1 | 3 2 1 5 | 78 62 | (-) 6666 | 0.006131 |
| 1 2 3 1 | 3 1 1 3 | 84 31 | (-) 3324 | 0.005286 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | -0.005712 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | -0.011505 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008724 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | 0.011506 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008724 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | 0.005712 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.006614 |
| 3 1 1 2 | 2 9 5 1 | 62 84 | (-) 9026 | 0.006131 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.006394 |
| 3 1 1 2 | 1 15 3 1 | 31 90 | (-) 9643 | 0.005286 |
| 4 1 1 1 | 4 3 5 4 | 28 84 | (+) 16672 | 0.004718 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (+) 16710 | -0.004616 |
| 4 1 1 1 | 6 4 1 4 | 6 85 | (-) 16710 | 0.005302 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.007021 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.004846 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (+) 16724 | 0.008151 |
| 4 1 1 1 | 2 4 4 4 | 20 85 | (-) 16724 | -0.009558 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | 0.004768 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.005604 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (+) 16726 | -0.010404 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.007090 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006027 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.009363 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (+) 16730 | 0.005093 |
| 4 1 1 1 | 2 4 5 4 | 26 85 | (-) 16730 | -0.005157 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.017083 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (+) 16766 | 0.005101 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | -0.011708 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.012324 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.012358 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.011160 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.011346 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (+) 16769 | -0.006995 |
| 4 1 1 1 | 5 5 1 4 | 5 86 | (-) 16769 | 0.006656 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (+) 16774 | 0.004967 |
| 4 1 1 1 | 4 5 2 4 | 10 86 | (-) 16774 | -0.004612 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | -0.006853 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | 0.007248 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | -0.006810 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (+) 16891 | 0.008104 |
| 4 1 1 1 | 1 7 2 4 | 7 88 | (-) 16891 | -0.005668 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (+) 19171 | -0.008075 |
| 4 1 1 1 | 1 18 2 5 | 7 126 | (-) 19171 | 0.008673 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (+) 19174 | -0.006651 |
| 4 1 1 1 | 4 18 2 5 | 10 126 | (-) 19174 | 0.007534 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (+) 19175 | -0.005709 |
| 4 1 1 1 | 5 18 2 5 | 11 126 | (-) 19175 | 0.005825 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (+) 19176 | -0.008423 |
| 4 1 1 1 | 6 18 2 5 | 12 126 | (-) 19176 | 0.009787 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.007217 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.007125 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (+) 19185 | -0.004616 |
| 4 1 1 1 | 3 18 4 5 | 21 126 | (-) 19185 | 0.005302 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.017083 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | -0.011708 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.012358 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.011346 |
| 4 1 1 1 | 5 19 1 5 | 5 127 | (-) 19229 | 0.006656 |
| 4 1 1 1 | 4 19 2 5 | 10 127 | (-) 19234 | -0.004613 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.019561 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | -0.013094 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.013730 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.013263 |
| 4 1 1 1 | 2 19 4 5 | 20 127 | (-) 19244 | 0.008234 |
| 4 1 1 1 | 1 19 5 5 | 25 127 | (-) 19249 | -0.005319 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | -0.006853 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | 0.007247 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | -0.006810 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (+) 19366 | 0.008104 |
| 4 1 1 1 | 4 21 4 5 | 22 129 | (-) 19366 | -0.005668 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | -0.006629 |
| 4 1 1 1 | 2 22 1 5 | 2 130 | (-) 19406 | 0.007669 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | 0.005139 |
| 4 1 1 1 | 5 22 1 5 | 5 130 | (-) 19409 | -0.004671 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.011160 |
| 3 1 2 1 | 1 3 1 4 | 31 84 | (+) 16675 | 0.004506 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (+) 16676 | -0.005055 |
| 3 1 2 1 | 2 3 1 4 | 32 84 | (-) 16676 | 0.006033 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | -0.006629 |
| 3 1 2 1 | 2 7 1 4 | 32 88 | (-) 16916 | 0.007669 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | 0.005139 |
| 3 1 2 1 | 5 7 1 4 | 35 88 | (-) 16919 | -0.004671 |
| 3 1 2 1 | 13 17 1 5 | 43 125 | (+) 19147 | 0.004718 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.007022 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.004846 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (+) 19199 | 0.008151 |
| 3 1 2 1 | 5 18 1 5 | 35 126 | (-) 19199 | -0.009558 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.004768 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | -0.005604 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (+) 19201 | -0.010403 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | 0.007090 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006027 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.009363 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (+) 19205 | 0.005093 |
| 3 1 2 1 | 11 18 1 5 | 41 126 | (-) 19205 | -0.005157 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.012324 |
| 3 1 2 1 | 2 24 1 5 | 32 132 | (+) 19556 | 0.004939 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (+) 16696 | -0.008075 |
| 2 1 3 1 | 7 3 1 4 | 52 84 | (-) 16696 | 0.008673 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (+) 16699 | -0.006650 |
| 2 1 3 1 | 10 3 1 4 | 55 84 | (-) 16699 | 0.007534 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (+) 16700 | -0.005709 |
| 2 1 3 1 | 11 3 1 4 | 56 84 | (-) 16700 | 0.005825 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (+) 16701 | -0.008423 |
| 2 1 3 1 | 12 3 1 4 | 57 84 | (-) 16701 | 0.009787 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.007217 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.007126 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.019562 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | -0.013093 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.013730 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.013263 |
| 2 1 3 1 | 5 4 1 4 | 50 85 | (-) 16754 | 0.008234 |
| 2 1 3 1 | 10 4 1 4 | 55 85 | (-) 16759 | -0.005319 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | -0.005720 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.008103 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (+) 16932 | -0.004939 |
| 2 1 3 1 | 3 7 1 4 | 48 88 | (-) 16932 | 0.004594 |
| 2 1 3 1 | 1 17 1 5 | 46 125 | (+) 19150 | 0.004506 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (+) 19151 | -0.005055 |
| 2 1 3 1 | 2 17 1 5 | 47 125 | (-) 19151 | 0.006033 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (+) 19390 | -0.005101 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | -0.005720 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.008103 |
| 2 1 3 1 | 3 21 1 5 | 48 129 | (-) 19392 | 0.004594 |
| 4 2 1 2 | 1 3 1 1 | 1 138 | (+) 19885 | 0.006995 |
| 2 3 3 3 | 1 1 1 1 | 46 151 | (+) 20710 | -0.004967 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9706
Printed all single excitations greater than 0.198731
Printed all double excitations greater than 0.004498
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.8446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4827 %
Double Excitation Contribution (+/-): 0.3846 % / 1.1328 %
||T1||/||T2|| : 8.0564
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.634817 |
| 2 3 | 2 1 | 47 | | 0.281939 |
| 3 2 | 1 1 | 31 | | 0.634807 |
| 3 2 | 2 1 | 32 | | -0.281938 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.026545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9827
Printed all single excitations greater than 0.198477
Printed all double excitations greater than 0.024636
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.1872129544799037
Iter. 1: Coupled cluster CCSD energy : -124.1916800382927448
Iter. 2: Coupled cluster CCSD energy : -124.1978298406391445
Iter. 3: Coupled cluster CCSD energy : -124.1975615135656454
Iter. 4: Coupled cluster CCSD energy : -124.1974044358190099
Iter. 5: Coupled cluster CCSD energy : -124.1974263298304066
Iter. 6: Coupled cluster CCSD energy : -124.1974217905924434
Iter. 7: Coupled cluster CCSD energy : -124.1974223793227452
Iter. 8: Coupled cluster CCSD energy : -124.1974225219301076
Iter. 9: Coupled cluster CCSD energy : -124.1974225378447727
Iter. 10: Coupled cluster CCSD energy : -124.1974225247145682
Iter. 11: Coupled cluster CCSD energy : -124.1974225232207232
CCSD energy converged to within 0.10D-07 is -124.197422523221
Final 2-norm of the CC vector function: 3.49652125D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1872129545
Total CCSD energy: -124.1974225232
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3156797366 8.5900826009
2 0.3929594804 10.6929713988
3 0.5324226815 14.4879581491
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.881742786584610
@@ 1 2 -123.804463042867880
@@ 1 3 -123.664999841694055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7174 %
Double Excitation Contribution : 4.2826 %
||T1||/||T2|| : 4.7276
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.967414 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.087345 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.089660 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.079221 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.042690 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.050153 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.050153 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195671
Printed all double excitations greater than 0.041389
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6930 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7834 %
Double Excitation Contribution : 4.2166 %
||T1||/||T2|| : 4.7661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.967082 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.058752 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.121344 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.043110 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.044580 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.052803 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.044580 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.052803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195738
Printed all double excitations greater than 0.041069
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4880 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.2672 %
Double Excitation Contribution : 51.7328 %
||T1||/||T2|| : 0.9659
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.677662 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.297075 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.390679 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.297075 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.390679 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.138949
Printed all double excitations greater than 0.143851
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2885219083 7.8510804987
2 0.3431819483 9.3384558490
3 0.5737831349 15.6134333372
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.908900614959052
@@ 1 2 -123.854240574925257
@@ 1 3 -123.623639388310693
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1410 %
Double Excitation Contribution (+/-): 0.1151 % / 0.7439 %
||T1||/||T2|| : 10.7431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.965910 |
| 1 1 | 4 5 | 112 | | -0.199668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040810 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.037491 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.023864 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.023864 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9885
Printed all single excitations greater than 0.199139
Printed all double excitations greater than 0.018536
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3385 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4081 %
Double Excitation Contribution (+/-): 0.0430 % / 0.5489 %
||T1||/||T2|| : 12.9597
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.978382 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.037696 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024023 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.018349 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023306 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.019315 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.019315 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.199407
Printed all double excitations greater than 0.015387
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.6134 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1135 %
Double Excitation Contribution (+/-): 0.0950 % / 0.7915 %
||T1||/||T2|| : 10.5738
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.966543 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019950 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.047939 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.034822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.199112
Printed all double excitations greater than 0.018831
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775683376 7.5530186777
2 0.4415347857 12.0147726966
3 0.6720195718 18.2865827662
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.919854185667063
@@ 2 2 -123.755887737487555
@@ 2 3 -123.525402951371120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7494 %
Double Excitation Contribution : 5.2506 %
||T1||/||T2|| : 4.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.958716 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093539 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.099167 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.048984 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.093708 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.048984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9961 %
Double Excitation Contribution : 6.0039 %
||T1||/||T2|| : 3.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.948136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072296 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.150589 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.064787 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.058278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9858 %
Double Excitation Contribution : 79.0142 %
||T1||/||T2|| : 0.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.231330 |
| 2 1 | 3 5 | 63 | | 0.382455 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.613109 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.185527 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.538631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.091621
Printed all double excitations greater than 0.177780
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1923956187 5.2353511003
2 0.3980549360 10.8316257996
3 0.6702381947 18.2381090277
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.005026904536507
@@ 2 2 -123.799367587242514
@@ 2 3 -123.527184328537317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4685 %
Double Excitation Contribution (+/-): 0.0587 % / 0.4728 %
||T1||/||T2|| : 13.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.880329 |
| 2 1 | 2 5 | 62 | | -0.464545 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024896 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.029398 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0855 %
Double Excitation Contribution (+/-): 0.0808 % / 0.8336 %
||T1||/||T2|| : 10.4093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.455485 |
| 2 1 | 2 5 | 62 | | 0.877624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025260 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040171 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036807 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.031446 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022385 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.021123 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0413 %
Double Excitation Contribution (+/-): 0.3488 % / 69.6099 %
||T1||/||T2|| : 0.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.500818 |
| 2 1 | 3 5 | 63 | | -0.149246 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.618531 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.482363 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.185249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.109620
Printed all double excitations greater than 0.167283
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2775683376 7.5530186777
2 0.4415347857 12.0147726966
3 0.6720195718 18.2865827662
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.919854185667063
@@ 3 2 -123.755887737487555
@@ 3 3 -123.525402951371120
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5530 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7494 %
Double Excitation Contribution : 5.2506 %
||T1||/||T2|| : 4.2480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.958716 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093539 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.099167 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.048984 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.093708 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.048984 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194679
Printed all double excitations greater than 0.045828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0148 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.9961 %
Double Excitation Contribution : 6.0039 %
||T1||/||T2|| : 3.9568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.948136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.072296 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.150589 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.064787 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.058278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.193903
Printed all double excitations greater than 0.049006
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9858 %
Double Excitation Contribution : 79.0142 %
||T1||/||T2|| : 0.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.231330 |
| 3 1 | 3 5 | 63 | | 0.382455 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.613109 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.185527 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.538631 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.091621
Printed all double excitations greater than 0.177780
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1923956187 5.2353511003
2 0.3980549360 10.8316257996
3 0.6702381947 18.2381090277
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.005026904536521
@@ 3 2 -123.799367587242514
@@ 3 3 -123.527184328537317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4685 %
Double Excitation Contribution (+/-): 0.0587 % / 0.4728 %
||T1||/||T2|| : 13.6798
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.880329 |
| 3 1 | 2 5 | 62 | | -0.464545 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.024896 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.029398 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022292 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9964
Printed all single excitations greater than 0.199468
Printed all double excitations greater than 0.014581
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0855 %
Double Excitation Contribution (+/-): 0.0808 % / 0.8336 %
||T1||/||T2|| : 10.4093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.455485 |
| 3 1 | 2 5 | 62 | | 0.877624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.025260 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.021123 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.040171 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.036807 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.031446 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022385 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9916
Printed all single excitations greater than 0.199083
Printed all double excitations greater than 0.019125
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 30.0413 %
Double Excitation Contribution (+/-): 0.3488 % / 69.6099 %
||T1||/||T2|| : 0.6553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.500818 |
| 3 1 | 3 5 | 63 | | -0.149246 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.618531 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.482363 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.185249 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9606
Printed all single excitations greater than 0.109620
Printed all double excitations greater than 0.167283
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5324219716 14.4879388313
2 0.6558833974 17.8474951228
3 0.6907811117 18.7971102359
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.665000551611925
@@ 4 2 -123.541539125850008
@@ 4 3 -123.506641411505640
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.4879 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.4548 %
Double Excitation Contribution : 59.5452 %
||T1||/||T2|| : 0.8243
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.620400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.543955 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.357668 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.357668 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.165322 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.127208
Printed all double excitations greater than 0.154331
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 67.2049 %
Double Excitation Contribution : 32.7951 %
||T1||/||T2|| : 1.4315
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.257186 |
| 3 2 | 1 1 | 31 | | 0.257186 |
| 4 1 | 1 5 | 25 | | 0.719218 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.425323 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.213397 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.213397 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.118910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9673
Printed all single excitations greater than 0.163957
Printed all double excitations greater than 0.114534
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.7971 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7273 %
Double Excitation Contribution : 14.2727 %
||T1||/||T2|| : 2.4508
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.594045 |
| 2 3 | 2 1 | 47 | | 0.257359 |
| 3 2 | 1 1 | 31 | | 0.594045 |
| 3 2 | 2 1 | 32 | | -0.257359 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.219351 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.219351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.185178
Printed all double excitations greater than 0.075558
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5578028227 15.1785869217
2 0.5783318129 15.7372091617
3 0.6760757558 18.3969571465
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.639619700528200
@@ 4 2 -123.619090710317778
@@ 4 3 -123.521346767404779
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.1786 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0282 %
Double Excitation Contribution (+/-): 0.3878 % / 83.5840 %
||T1||/||T2|| : 0.4369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.253554 |
| 2 3 | 2 1 | 47 | | -0.121737 |
| 3 2 | 1 1 | 31 | | -0.253554 |
| 3 2 | 2 1 | 32 | | 0.121737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.662756 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.418318 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.418318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.080071
Printed all double excitations greater than 0.183272
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7372 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0873 %
Double Excitation Contribution (+/-): 0.0808 % / 0.8319 %
||T1||/||T2|| : 10.4194
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.982807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.024263 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.024263 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.036039 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.037476 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.035201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9854
Printed all single excitations greater than 0.199085
Printed all double excitations greater than 0.019107
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.3970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2201 %
Double Excitation Contribution (+/-): 0.3319 % / 2.4480 %
||T1||/||T2|| : 5.9138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.611847 |
| 2 3 | 2 1 | 47 | | -0.296809 |
| 3 2 | 1 1 | 31 | | 0.611847 |
| 3 2 | 2 1 | 32 | | -0.296809 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.078817 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.078817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197201
Printed all double excitations greater than 0.033346
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster RSTAR energy : -124.1974225232207232
Iter. 1: Coupled cluster CC3 energy : -124.2063464744361028
Iter. 2: Coupled cluster CC3 energy : -124.2063492542412462
Iter. 3: Coupled cluster CC3 energy : -124.2066626662520576
Iter. 4: Coupled cluster CC3 energy : -124.2067129339883280
Iter. 5: Coupled cluster CC3 energy : -124.2067027503010905
Iter. 6: Coupled cluster CC3 energy : -124.2067033841775725
Iter. 7: Coupled cluster CC3 energy : -124.2067035260212720
Iter. 8: Coupled cluster CC3 energy : -124.2067034501876179
Iter. 9: Coupled cluster CC3 energy : -124.2067034554878120
CC3 energy converged to within 0.10D-07 is -124.206703455488
Final 2-norm of the CC vector function: 3.43868370D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1974225232
Total CC3 energy: -124.2067034555
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.532423
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3126450616 8.5075048920
2 0.3911949775 10.6449568332
3 0.5052541053 13.7486635843
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.894058393906064
@@ 1 2 -123.815508478009335
@@ 1 3 -123.701449350138205
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5075 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9691 %
Double Excitation Contribution : 5.0309 %
||T1||/||T2|| : 4.3448
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963559 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.098107 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094189 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082687 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046522 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.058001 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.058001 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194904
Printed all double excitations greater than 0.044860
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2504 %
Double Excitation Contribution : 4.7496 %
||T1||/||T2|| : 4.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965081 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061517 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125199 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044362 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.053111 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057194 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.053111 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195193
Printed all double excitations greater than 0.043587
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7487 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.2219 %
Double Excitation Contribution : 65.7781 %
||T1||/||T2|| : 0.7213
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.565474 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.342965 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.438976 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.342965 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.438976 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.116999
Printed all double excitations greater than 0.162207
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= 0.505254
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312697 8.508917
2 0.391221 10.645652
3 0.505478 13.754768
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= 0.505478
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312697 8.508909
2 0.391220 10.645648
3 0.505477 13.754728
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.701226493056140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5089 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9761 %
Double Excitation Contribution : 5.0239 %
||T1||/||T2|| : 4.3480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963599 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097988 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.094140 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082670 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046490 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057942 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057942 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6456 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2538 %
Double Excitation Contribution : 4.7462 %
||T1||/||T2|| : 4.4799
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965090 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061495 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125164 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044358 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.053078 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057176 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.053078 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195196
Printed all double excitations greater than 0.043572
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 34.3110 %
Double Excitation Contribution : 65.6890 %
||T1||/||T2|| : 0.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 5 | 111 | | 0.566250 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.342584 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.438758 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.342584 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.438758 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9697
Printed all single excitations greater than 0.117151
Printed all double excitations greater than 0.162098
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= 0.391220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312901 8.514458
2 0.391325 10.648499
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= 0.391325
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312900 8.514455
2 0.391325 10.648497
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.815378382941688
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0073 %
Double Excitation Contribution : 4.9927 %
||T1||/||T2|| : 4.3623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963768 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097479 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093925 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082543 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046344 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057647 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194943
Printed all double excitations greater than 0.044688
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6485 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2717 %
Double Excitation Contribution : 4.7283 %
||T1||/||T2|| : 4.4888
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.965150 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.061369 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.125000 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | 6438 | -0.044327 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.052882 |
| 2 2 1 1 | 2 2 5 5 | 62 62 | 15648 | -0.057070 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | 0.052882 |
| 3 3 1 1 | 2 2 5 5 | 62 62 | 21534 | -0.057070 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195214
Printed all double excitations greater than 0.043489
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.312900
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313032 8.518045
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313032
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313032 8.518041
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.893671215405661
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.0270 %
Double Excitation Contribution : 4.9730 %
||T1||/||T2|| : 4.3713
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.963871 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.097168 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.093790 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | 6325 | 0.082465 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | -0.046253 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | -0.057460 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | -0.057460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9812
Printed all single excitations greater than 0.194964
Printed all double excitations greater than 0.044600
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.573783
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2858804101 7.7792016782
2 0.3430382965 9.3345468849
3 0.5723737615 15.5750823364
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.920823045354282
@@ 1 2 -123.863665158982073
@@ 1 3 -123.634329693967217
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9899 %
Double Excitation Contribution (+/-): 0.1396 % / 0.8705 %
||T1||/||T2|| : 9.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043565 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039363 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027583 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.0518 % / 0.6252 %
||T1||/||T2|| : 12.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040282 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024606 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019310 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021428 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.1128 % / 0.9424 %
||T1||/||T2|| : 9.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.967630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022658 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.052047 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
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= 0.572374
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285882 7.779242
2 0.343039 9.334555
3 0.572375 15.575104
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.634328913867193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7792 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9899 %
Double Excitation Contribution (+/-): 0.1396 % / 0.8705 %
||T1||/||T2|| : 9.8995
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966178 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043565 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039363 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027583 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027583 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198987
Printed all double excitations greater than 0.020101
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3346 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3230 %
Double Excitation Contribution (+/-): 0.0518 % / 0.6252 %
||T1||/||T2|| : 12.1127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979832 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040283 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024606 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019310 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023308 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021428 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021428 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9819
Printed all single excitations greater than 0.199322
Printed all double excitations greater than 0.016456
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.1128 % / 0.9424 %
||T1||/||T2|| : 9.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 112 | | 0.967630 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.022658 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.052047 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | -0.036134 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9700
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
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= 0.343039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286260 7.789529
2 0.343157 9.337768
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= 0.343157
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286260 7.789526
2 0.343157 9.337767
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.863546825383736
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0008 %
Double Excitation Contribution (+/-): 0.1379 % / 0.8612 %
||T1||/||T2|| : 9.9541
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043306 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039222 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027325 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027325 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.198998
Printed all double excitations greater than 0.019992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.3378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3288 %
Double Excitation Contribution (+/-): 0.0511 % / 0.6200 %
||T1||/||T2|| : 12.1650
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 110 | | 0.979705 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.040072 |
| 1 1 1 1 | 4 2 5 5 | 112 110 | (-) 6326 | 0.024572 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | -0.019242 |
| 1 1 1 1 | 7 2 5 5 | 115 110 | (-) 6665 | -0.023305 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | -0.021312 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | -0.021312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199328
Printed all double excitations greater than 0.016385
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286260
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286342 7.791772
Converged root to diff. -0.000083 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.920361076783877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0028 %
Double Excitation Contribution (+/-): 0.1376 % / 0.8596 %
||T1||/||T2|| : 9.9638
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 109 | | 0.966166 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.043264 |
| 1 1 1 1 | 4 1 5 5 | 112 109 | (-) 6325 | 0.039200 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | -0.027283 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | -0.027283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.199000
Printed all double excitations greater than 0.019972
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2754067791 7.4941996804
2 0.4394188937 11.9571963448
3 0.6306069553 17.1596881456
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.931296676376178
@@ 2 2 -123.767284561818443
@@ 2 3 -123.576096500208877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0453 %
Double Excitation Contribution : 5.9547 %
||T1||/||T2|| : 3.9741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955482 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104847 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103634 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050978 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097718 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8289 %
Double Excitation Contribution : 7.1711 %
||T1||/||T2|| : 3.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.942761 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085003 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.167040 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074916 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192696
Printed all double excitations greater than 0.053558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7717 %
Double Excitation Contribution : 89.2283 %
||T1||/||T2|| : 0.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.166852 |
| 2 1 | 1 5 | 61 | | 0.074860 |
| 2 1 | 3 5 | 63 | | 0.268770 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.680216 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.065640
Printed all double excitations greater than 0.188922
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= 0.630607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275472 7.495967
2 0.439485 11.958994
3 0.631224 17.176475
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= 0.631224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275471 7.495944
2 0.439484 11.958970
3 0.631215 17.176231
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.575488568480566
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0554 %
Double Excitation Contribution : 5.9446 %
||T1||/||T2|| : 3.9777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104655 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103568 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050948 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097667 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8452 %
Double Excitation Contribution : 7.1548 %
||T1||/||T2|| : 3.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.942846 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084738 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.166817 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074847 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192712
Printed all double excitations greater than 0.053497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8574 %
Double Excitation Contribution : 89.1426 %
||T1||/||T2|| : 0.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | 0.167409 |
| 2 1 | 1 5 | 61 | | 0.074866 |
| 2 1 | 3 5 | 63 | | 0.269968 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.679330 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.574023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.065901
Printed all double excitations greater than 0.188831
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= 0.439484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275748 7.503478
2 0.439765 11.966607
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= 0.439765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275747 7.503469
2 0.439764 11.966597
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 -123.766939087024895
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1002 %
Double Excitation Contribution : 5.8998 %
||T1||/||T2|| : 3.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955768 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103867 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103305 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050822 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097478 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9209 %
Double Excitation Contribution : 7.0791 %
||T1||/||T2|| : 3.6230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 62 | | 0.943232 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083633 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.165781 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074338 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192791
Printed all double excitations greater than 0.053213
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275960 7.509252
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275960 7.509246
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 -123.930743745127771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1329 %
Double Excitation Contribution : 5.8671 %
||T1||/||T2|| : 4.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.955945 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103284 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103127 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.050728 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097328 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048444
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.670238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920266632 5.2253113108
2 0.3968132116 10.7978367605
3 0.6266268938 17.0513851648
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.014676792291397
@@ 2 2 -123.809890243885107
@@ 2 3 -123.580076561639515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3890 %
Double Excitation Contribution (+/-): 0.0676 % / 0.5434 %
||T1||/||T2|| : 12.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881860 |
| 2 1 | 2 5 | 62 | | -0.460826 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028003 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030667 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.0979 % / 0.9573 %
||T1||/||T2|| : 9.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.452482 |
| 2 1 | 2 5 | 62 | | 0.878398 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026397 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044604 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038217 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032930 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022737 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024807 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3286 %
Double Excitation Contribution (+/-): 0.4070 % / 85.2644 %
||T1||/||T2|| : 0.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.346504 |
| 2 1 | 2 5 | 62 | | -0.078129 |
| 2 1 | 3 5 | 63 | | -0.084978 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.712643 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526173 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.075706
Printed all double excitations greater than 0.185118
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= 0.626627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192071 5.226526
2 0.396862 10.799174
3 0.627311 17.070007
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= 0.627311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192071 5.226512
2 0.396862 10.799163
3 0.627302 17.069752
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.579401574830229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3900 %
Double Excitation Contribution (+/-): 0.0675 % / 0.5425 %
||T1||/||T2|| : 12.7646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881847 |
| 2 1 | 2 5 | 62 | | -0.460861 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027953 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030652 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9467 %
Double Excitation Contribution (+/-): 0.0976 % / 0.9557 %
||T1||/||T2|| : 9.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.452495 |
| 2 1 | 2 5 | 62 | | 0.878403 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026372 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044549 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038200 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032915 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022732 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4548 %
Double Excitation Contribution (+/-): 0.4057 % / 85.1396 %
||T1||/||T2|| : 0.4111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 76 | | -0.347961 |
| 2 1 | 2 5 | 62 | | -0.078242 |
| 2 1 | 3 5 | 63 | | -0.085812 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.711552 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526332 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.076039
Printed all double excitations greater than 0.184981
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= 0.396862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192288 5.232433
2 0.397104 10.805761
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= 0.397104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192288 5.232429
2 0.397104 10.805757
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 -123.809599172977485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3951 %
Double Excitation Contribution (+/-): 0.0670 % / 0.5379 %
||T1||/||T2|| : 12.8185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881778 |
| 2 1 | 2 5 | 62 | | -0.461050 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027734 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030547 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.0964 % / 0.9468 %
||T1||/||T2|| : 9.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.452589 |
| 2 1 | 2 5 | 62 | | 0.878413 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026231 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044294 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038109 |
| 2 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032848 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022668 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.024501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020428
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192460 5.237094
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192460 5.237091
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.014243878444006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5344 %
||T1||/||T2|| : 12.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 61 | | 0.881761 |
| 2 1 | 2 5 | 62 | | -0.461129 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027568 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030469 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015505
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 24408
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.672020
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2754067791 7.4941996804
2 0.4394188937 11.9571963448
3 0.6306069553 17.1596881456
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.931296676376178
@@ 3 2 -123.767284561818443
@@ 3 3 -123.576096500208877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0453 %
Double Excitation Contribution : 5.9547 %
||T1||/||T2|| : 3.9741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955482 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104847 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103634 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050978 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097718 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050978 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193954
Printed all double excitations greater than 0.048804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8289 %
Double Excitation Contribution : 7.1711 %
||T1||/||T2|| : 3.5979
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.942761 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085003 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.167040 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074916 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192696
Printed all double excitations greater than 0.053558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1597 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.7717 %
Double Excitation Contribution : 89.2283 %
||T1||/||T2|| : 0.3474
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.166852 |
| 3 1 | 1 5 | 61 | | 0.074860 |
| 3 1 | 3 5 | 63 | | 0.268770 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.680216 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.573981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9475
Printed all single excitations greater than 0.065640
Printed all double excitations greater than 0.188922
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= 0.630607
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275472 7.495967
2 0.439485 11.958994
3 0.631224 17.176475
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= 0.631224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275471 7.495944
2 0.439484 11.958970
3 0.631215 17.176231
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.575488568480580
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.4959 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0554 %
Double Excitation Contribution : 5.9446 %
||T1||/||T2|| : 3.9777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.104655 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103568 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050948 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097667 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.193964
Printed all double excitations greater than 0.048763
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8452 %
Double Excitation Contribution : 7.1548 %
||T1||/||T2|| : 3.6023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.942846 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.084738 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.166817 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074847 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.061033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192712
Printed all double excitations greater than 0.053497
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1762 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 10.8574 %
Double Excitation Contribution : 89.1426 %
||T1||/||T2|| : 0.3490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | 0.167409 |
| 3 1 | 1 5 | 61 | | 0.074866 |
| 3 1 | 3 5 | 63 | | 0.269968 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.679330 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.574023 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9474
Printed all single excitations greater than 0.065901
Printed all double excitations greater than 0.188831
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= 0.439484
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275748 7.503478
2 0.439765 11.966607
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= 0.439765
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275747 7.503469
2 0.439764 11.966597
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 -123.766939087024909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1002 %
Double Excitation Contribution : 5.8998 %
||T1||/||T2|| : 3.9937
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955768 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103867 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103305 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050822 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097478 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050822 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.194010
Printed all double excitations greater than 0.048579
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.9209 %
Double Excitation Contribution : 7.0791 %
||T1||/||T2|| : 3.6230
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 62 | | 0.943232 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.083633 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.165781 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.074338 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | 10177 | 0.060921 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9661
Printed all single excitations greater than 0.192791
Printed all double excitations greater than 0.053213
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275747
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275960 7.509252
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.275960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.275960 7.509246
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 -123.930743745127771
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.5092 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1329 %
Double Excitation Contribution : 5.8671 %
||T1||/||T2|| : 4.0055
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.955945 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.103284 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | 0.103127 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | -0.050728 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.097328 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | -0.050728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9746
Printed all single excitations greater than 0.194044
Printed all double excitations greater than 0.048444
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 48708
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.670238
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1920266632 5.2253113108
2 0.3968132116 10.7978367605
3 0.6266268938 17.0513851648
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.014676792291397
@@ 3 2 -123.809890243885107
@@ 3 3 -123.580076561639515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2253 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3890 %
Double Excitation Contribution (+/-): 0.0676 % / 0.5434 %
||T1||/||T2|| : 12.7545
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881860 |
| 3 1 | 2 5 | 62 | | -0.460826 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.028003 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030667 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9961
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015633
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9448 %
Double Excitation Contribution (+/-): 0.0979 % / 0.9573 %
||T1||/||T2|| : 9.6834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.452482 |
| 3 1 | 2 5 | 62 | | 0.878398 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026397 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024807 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044604 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038217 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032930 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022737 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198942
Printed all double excitations greater than 0.020545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0514 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.3286 %
Double Excitation Contribution (+/-): 0.4070 % / 85.2644 %
||T1||/||T2|| : 0.4090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.346504 |
| 3 1 | 2 5 | 62 | | -0.078129 |
| 3 1 | 3 5 | 63 | | -0.084978 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.712643 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526173 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9767
Printed all single excitations greater than 0.075706
Printed all double excitations greater than 0.185118
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= 0.626627
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192071 5.226526
2 0.396862 10.799174
3 0.627311 17.070007
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= 0.627311
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192071 5.226512
2 0.396862 10.799163
3 0.627302 17.069752
Converged root to diff. 0.000009 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.579401574830229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3900 %
Double Excitation Contribution (+/-): 0.0675 % / 0.5425 %
||T1||/||T2|| : 12.7646
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881847 |
| 3 1 | 2 5 | 62 | | -0.460861 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027953 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030652 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023486 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199389
Printed all double excitations greater than 0.015620
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.7992 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9467 %
Double Excitation Contribution (+/-): 0.0976 % / 0.9557 %
||T1||/||T2|| : 9.6922
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.452495 |
| 3 1 | 2 5 | 62 | | 0.878403 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026372 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024765 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044549 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038200 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032915 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198944
Printed all double excitations greater than 0.020526
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.0698 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.4548 %
Double Excitation Contribution (+/-): 0.4057 % / 85.1396 %
||T1||/||T2|| : 0.4111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 82 | | -0.347961 |
| 3 1 | 2 5 | 62 | | -0.078242 |
| 3 1 | 3 5 | 63 | | -0.085812 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | -0.711552 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.526332 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | 0.189426 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.076039
Printed all double excitations greater than 0.184981
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= 0.396862
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192288 5.232433
2 0.397104 10.805761
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= 0.397104
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192288 5.232429
2 0.397104 10.805757
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 -123.809599172977485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2324 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3951 %
Double Excitation Contribution (+/-): 0.0670 % / 0.5379 %
||T1||/||T2|| : 12.8185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881778 |
| 3 1 | 2 5 | 62 | | -0.461050 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027734 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030547 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023436 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199394
Printed all double excitations greater than 0.015555
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9568 %
Double Excitation Contribution (+/-): 0.0964 % / 0.9468 %
||T1||/||T2|| : 9.7393
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.452589 |
| 3 1 | 2 5 | 62 | | 0.878413 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.026231 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024501 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.044294 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038109 |
| 3 1 1 1 | 10 14 2 4 | 25 95 | (-) 10177 | -0.032848 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.022668 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9913
Printed all single excitations greater than 0.198954
Printed all double excitations greater than 0.020428
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192288
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192460 5.237094
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.192460
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.192460 5.237091
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.014243878444006
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.2371 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3990 %
Double Excitation Contribution (+/-): 0.0666 % / 0.5344 %
||T1||/||T2|| : 12.8605
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 61 | | 0.881761 |
| 3 1 | 2 5 | 62 | | -0.461129 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.027568 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.030469 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | (-) 10012 | -0.023394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9962
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015505
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 21624
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.690781
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5038636616 13.7108276851
2 0.6432671227 17.5041888266
3 0.6790392933 18.4775991049
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.702839793893318
@@ 4 2 -123.563436332743308
@@ 4 3 -123.527664162143409
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.7732 %
Double Excitation Contribution : 73.2268 %
||T1||/||T2|| : 0.6047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.499839 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.615601 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392681 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392681 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.103486
Printed all double excitations greater than 0.171145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4400 %
Double Excitation Contribution : 28.5600 %
||T1||/||T2|| : 1.5816
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.179121 |
| 3 2 | 1 1 | 31 | | 0.179121 |
| 4 1 | 1 5 | 25 | | 0.800757 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401238 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168738 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168738 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119827 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128823 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.169044
Printed all double excitations greater than 0.106883
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4776 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.7215 %
Double Excitation Contribution : 60.2785 %
||T1||/||T2|| : 0.8118
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.418510 |
| 2 3 | 2 1 | 47 | | 0.139738 |
| 3 2 | 1 1 | 31 | | 0.418510 |
| 3 2 | 2 1 | 32 | | -0.139738 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.526516 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.526516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9715
Printed all single excitations greater than 0.126050
Printed all double excitations greater than 0.155278
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= 0.679039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.503973 13.713805
2 0.643317 17.505538
3 0.679117 18.479717
Converged root to diff. -0.000078 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.527586334692927
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7138 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.8100 %
Double Excitation Contribution : 73.1900 %
||T1||/||T2|| : 0.6052
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.500223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.615378 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392619 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392619 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.172961 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.103557
Printed all double excitations greater than 0.171102
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5055 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.4153 %
Double Excitation Contribution : 28.5847 %
||T1||/||T2|| : 1.5806
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.179189 |
| 3 2 | 1 1 | 31 | | 0.179189 |
| 4 1 | 1 5 | 25 | | 0.800568 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401438 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.168910 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.168910 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119804 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.169015
Printed all double excitations greater than 0.106929
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.4797 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 39.9516 %
Double Excitation Contribution : 60.0484 %
||T1||/||T2|| : 0.8157
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.419651 |
| 2 3 | 2 1 | 47 | | 0.140342 |
| 3 2 | 1 1 | 31 | | 0.419651 |
| 3 2 | 2 1 | 32 | | -0.140342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.525409 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.525409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.126415
Printed all double excitations greater than 0.154982
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= 0.643317
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504298 13.722648
2 0.643464 17.509536
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= 0.643464
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.504297 13.722612
2 0.643463 17.509521
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.563240393005984
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7226 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 26.9274 %
Double Excitation Contribution : 73.0726 %
||T1||/||T2|| : 0.6070
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.501386 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.614578 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.392474 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.392474 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.173077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.103783
Printed all double excitations greater than 0.170965
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.5095 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 71.3851 %
Double Excitation Contribution : 28.6149 %
||T1||/||T2|| : 1.5795
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.179848 |
| 3 2 | 1 1 | 31 | | 0.179848 |
| 4 1 | 1 5 | 25 | | 0.800024 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.401453 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.169619 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.169619 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.119624 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | 15736 | 0.128754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9769
Printed all single excitations greater than 0.168979
Printed all double excitations greater than 0.106986
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.504297
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505485 13.754957
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.505485
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.505476 13.754696
Converged root to diff. 0.000010 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.701227680686145
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.7547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 27.3643 %
Double Excitation Contribution : 72.6357 %
||T1||/||T2|| : 0.6138
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.505675 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.611836 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.391792 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.391792 |
| 3 2 1 1 | 2 2 5 5 | 62 62 | 6650 | -0.173258 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9834
Printed all single excitations greater than 0.104622
Printed all double excitations greater than 0.170453
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 43188
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.676076
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5160931192 14.0436081547
2 0.5770907505 15.7034381346
3 0.6712369110 18.2652854801
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.690610336284863
@@ 4 2 -123.629612705032883
@@ 4 3 -123.535466544524112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0436 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7311 %
Double Excitation Contribution (+/-): 0.4857 % / 89.7832 %
||T1||/||T2|| : 0.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.197268 |
| 2 3 | 2 1 | 47 | | -0.095108 |
| 3 2 | 1 1 | 31 | | -0.197268 |
| 3 2 | 2 1 | 32 | | 0.095108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.691012 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.429788 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.429788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.062389
Printed all double excitations greater than 0.190020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8945 %
Double Excitation Contribution (+/-): 0.0981 % / 1.0074 %
||T1||/||T2|| : 9.4580
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.982435 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030586 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030586 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039395 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038951 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036377 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021029
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5469 %
Double Excitation Contribution (+/-): 0.4657 % / 6.9874 %
||T1||/||T2|| : 3.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.605567 |
| 2 3 | 2 1 | 47 | | -0.276411 |
| 3 2 | 1 1 | 31 | | 0.605567 |
| 3 2 | 2 1 | 32 | | -0.276411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162614 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054601
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= 0.671237
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.516148 14.045094
2 0.577093 15.703511
3 0.671230 18.265105
Converged root to diff. 0.000007 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.535473172206096
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.7311 %
Double Excitation Contribution (+/-): 0.4857 % / 89.7832 %
||T1||/||T2|| : 0.3283
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.197268 |
| 2 3 | 2 1 | 47 | | -0.095108 |
| 3 2 | 1 1 | 31 | | -0.197268 |
| 3 2 | 2 1 | 32 | | 0.095108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.691012 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.429788 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.429788 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.062389
Printed all double excitations greater than 0.190020
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7035 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8945 %
Double Excitation Contribution (+/-): 0.0981 % / 1.0074 %
||T1||/||T2|| : 9.4582
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.982432 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030582 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030582 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039395 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038951 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198891
Printed all double excitations greater than 0.021028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5469 %
Double Excitation Contribution (+/-): 0.4657 % / 6.9874 %
||T1||/||T2|| : 3.5238
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.605567 |
| 2 3 | 2 1 | 47 | | -0.276411 |
| 3 2 | 1 1 | 31 | | 0.605567 |
| 3 2 | 2 1 | 32 | | -0.276411 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.162614 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.162614 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.192403
Printed all double excitations greater than 0.054601
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= 0.577093
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517267 14.075561
2 0.577189 15.706119
Converged root to diff. -0.000096 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.629514199425898
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0756 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8202 %
Double Excitation Contribution (+/-): 0.4819 % / 89.6979 %
||T1||/||T2|| : 0.3300
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.198135 |
| 2 3 | 2 1 | 47 | | -0.095633 |
| 3 2 | 1 1 | 31 | | -0.198135 |
| 3 2 | 2 1 | 32 | | 0.095633 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.690037 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.430048 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.430048 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.062674
Printed all double excitations greater than 0.189926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8991 %
Double Excitation Contribution (+/-): 0.0975 % / 1.0034 %
||T1||/||T2|| : 9.4782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 5 | 25 | | 0.982444 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.030508 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.030508 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.039292 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.038909 |
| 2 1 3 1 | 7 14 1 3 | 52 68 | (-) 15736 | -0.036349 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.198896
Printed all double excitations greater than 0.020985
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517939 14.093833
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.517939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.517932 14.093649
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.688771371001025
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.0936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.8739 %
Double Excitation Contribution (+/-): 0.4797 % / 89.6463 %
||T1||/||T2|| : 0.3310
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | 0.198662 |
| 2 3 | 2 1 | 47 | | -0.095937 |
| 3 2 | 1 1 | 31 | | -0.198662 |
| 3 2 | 2 1 | 32 | | 0.095937 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.689497 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.430175 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.430175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.062846
Printed all double excitations greater than 0.189869
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.8418027462
Total MP2 energy: -124.1847933181
Total CC2 energy: -124.1872129545
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3159954 | 8.59867 | 69352.970 | 97.39 |
| ^1A1 | 2 | 0.3972503 | 10.80973 | 87186.358 | 98.04 |
| ^1A1 | 3 | 0.6040132 | 16.43604 | 132565.582 | 96.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2865908 | 7.79853 | 62899.399 | 99.47 |
| ^3A1 | 2 | 0.3401274 | 9.25534 | 74649.330 | 99.69 |
| ^3A1 | 3 | 0.5727723 | 15.58593 | 125708.984 | 99.52 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2797647 | 7.61278 | 61401.246 | 97.00 |
| ^1B1 | 2 | 0.4446639 | 12.09992 | 97592.439 | 97.41 |
| ^1B1 | 3 | 0.7274657 | 19.79535 | 159660.259 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1893393 | 5.15219 | 41555.180 | 99.69 |
| ^3B1 | 2 | 0.3977663 | 10.82377 | 87299.609 | 99.54 |
| ^3B1 | 3 | 0.7114112 | 19.35848 | 156136.718 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2797647 | 7.61278 | 61401.246 | 97.00 |
| ^1B2 | 2 | 0.4446639 | 12.09992 | 97592.439 | 97.41 |
| ^1B2 | 3 | 0.7274657 | 19.79535 | 159660.259 | 95.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1893393 | 5.15219 | 41555.180 | 99.69 |
| ^3B2 | 2 | 0.3977663 | 10.82377 | 87299.609 | 99.54 |
| ^3B2 | 3 | 0.7114112 | 19.35848 | 156136.718 | 98.33 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6040136 | 16.43605 | 132565.655 | 95.06 |
| ^1A2 | 2 | 0.6937276 | 18.87729 | 152255.602 | 95.97 |
| ^1A2 | 3 | 0.6951967 | 18.91726 | 152578.035 | 95.44 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5786689 | 15.74638 | 127003.146 | 99.63 |
| ^3A2 | 2 | 0.6795217 | 18.49072 | 149137.764 | 98.74 |
| ^3A2 | 3 | 0.6925261 | 18.84459 | 151991.918 | 98.48 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8712175708
2 ^1A1 -123.7899626736
3 ^1A1 -123.5831997148
1 ^3A1 -123.9006222015
2 ^3A1 -123.8470855768
3 ^3A1 -123.6144406745
1 ^1B1 -123.9074482889
2 ^1B1 -123.7425490792
3 ^1B1 -123.4597472826
1 ^3B1 -123.9978736215
2 ^3B1 -123.7894466647
3 ^3B1 -123.4758017132
1 ^1B2 -123.9074482889
2 ^1B2 -123.7425490792
3 ^1B2 -123.4597472826
1 ^3B2 -123.9978736215
2 ^3B2 -123.7894466647
3 ^3B2 -123.4758017132
1 ^1A2 -123.5831993829
2 ^1A2 -123.4934853796
3 ^1A2 -123.4920162665
1 ^3A2 -123.6085440392
2 ^3A2 -123.5076912985
3 ^3A2 -123.4946868139
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1872129545
Total CCSD energy: -124.1974225232
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3156797 | 8.59008 | 69283.693 | 95.72 |
| ^1A1 | 2 | 0.3929595 | 10.69297 | 86244.636 | 95.78 |
| ^1A1 | 3 | 0.5324227 | 14.48796 | 116853.271 | 48.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2885219 | 7.85108 | 63323.239 | 99.14 |
| ^3A1 | 2 | 0.3431819 | 9.33846 | 75319.731 | 99.41 |
| ^3A1 | 3 | 0.5737831 | 15.61343 | 125930.841 | 99.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2775683 | 7.55302 | 60919.208 | 94.75 |
| ^1B1 | 2 | 0.4415348 | 12.01477 | 96905.683 | 94.00 |
| ^1B1 | 3 | 0.6720196 | 18.28658 | 147491.246 | 20.99 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1923956 | 5.23535 | 42225.957 | 99.47 |
| ^3B1 | 2 | 0.3980549 | 10.83163 | 87362.960 | 99.09 |
| ^3B1 | 3 | 0.6702382 | 18.23811 | 147100.279 | 30.04 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2775683 | 7.55302 | 60919.208 | 94.75 |
| ^1B2 | 2 | 0.4415348 | 12.01477 | 96905.683 | 94.00 |
| ^1B2 | 3 | 0.6720196 | 18.28658 | 147491.246 | 20.99 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1923956 | 5.23535 | 42225.957 | 99.47 |
| ^3B2 | 2 | 0.3980549 | 10.83163 | 87362.960 | 99.09 |
| ^3B2 | 3 | 0.6702382 | 18.23811 | 147100.279 | 30.04 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5324220 | 14.48794 | 116853.115 | 40.45 |
| ^1A2 | 2 | 0.6558834 | 17.84750 | 143949.766 | 67.20 |
| ^1A2 | 3 | 0.6907811 | 18.79711 | 151608.928 | 85.73 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5578028 | 15.17859 | 122423.568 | 16.03 |
| ^3A2 | 2 | 0.5783318 | 15.73721 | 126929.160 | 99.09 |
| ^3A2 | 3 | 0.6760758 | 18.39696 | 148381.476 | 97.22 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8817427866
2 ^1A1 -123.8044630429
3 ^1A1 -123.6649998417
1 ^3A1 -123.9089006150
2 ^3A1 -123.8542405749
3 ^3A1 -123.6236393883
1 ^1B1 -123.9198541857
2 ^1B1 -123.7558877375
3 ^1B1 -123.5254029514
1 ^3B1 -124.0050269045
2 ^3B1 -123.7993675872
3 ^3B1 -123.5271843285
1 ^1B2 -123.9198541857
2 ^1B2 -123.7558877375
3 ^1B2 -123.5254029514
1 ^3B2 -124.0050269045
2 ^3B2 -123.7993675872
3 ^3B2 -123.5271843285
1 ^1A2 -123.6650005516
2 ^1A2 -123.5415391259
3 ^1A2 -123.5066414115
1 ^3A2 -123.6396197005
2 ^3A2 -123.6190907103
3 ^3A2 -123.5213467674
Total SCF energy: -123.8418027462
Total RSTAR energy: -124.1974225232
Total CC3 energy: -124.2067034555
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3130322 | 8.51804 | 68702.635 | 95.03 |
| ^1A1 | 2 | 0.3913251 | 10.64850 | 85885.925 | 95.27 |
| ^1A1 | 3 | 0.5054770 | 13.75473 | 110939.369 | 34.31 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2863424 | 7.79177 | 62844.887 | 99.00 |
| ^3A1 | 2 | 0.3431566 | 9.33777 | 75314.174 | 99.33 |
| ^3A1 | 3 | 0.5723745 | 15.57510 | 125621.690 | 98.94 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2759597 | 7.50925 | 60566.155 | 94.13 |
| ^1B1 | 2 | 0.4397644 | 11.96660 | 96517.122 | 92.92 |
| ^1B1 | 3 | 0.6312149 | 17.17623 | 138535.653 | 10.86 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1924596 | 5.23709 | 42239.994 | 99.40 |
| ^3B1 | 2 | 0.3971043 | 10.80576 | 87154.315 | 98.96 |
| ^3B1 | 3 | 0.6273019 | 17.06975 | 137676.848 | 14.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2759597 | 7.50925 | 60566.155 | 94.13 |
| ^1B2 | 2 | 0.4397644 | 11.96660 | 96517.122 | 92.92 |
| ^1B2 | 3 | 0.6312149 | 17.17623 | 138535.653 | 10.86 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1924596 | 5.23709 | 42239.994 | 99.40 |
| ^3B2 | 2 | 0.3971043 | 10.80576 | 87154.315 | 98.96 |
| ^3B2 | 3 | 0.6273019 | 17.06975 | 137676.848 | 14.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5054758 | 13.75470 | 110939.108 | 27.36 |
| ^1A2 | 2 | 0.6434631 | 17.50952 | 141223.817 | 71.39 |
| ^1A2 | 3 | 0.6791171 | 18.47972 | 149048.978 | 39.95 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5179321 | 14.09365 | 113672.952 | 9.87 |
| ^3A2 | 2 | 0.5771893 | 15.70612 | 126678.398 | 98.90 |
| ^3A2 | 3 | 0.6712303 | 18.26511 | 147318.018 | 92.55 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.8936712154
2 ^1A1 -123.8153783829
3 ^1A1 -123.7012264931
1 ^3A1 -123.9203610768
2 ^3A1 -123.8635468254
3 ^3A1 -123.6343289139
1 ^1B1 -123.9307437451
2 ^1B1 -123.7669390870
3 ^1B1 -123.5754885685
1 ^3B1 -124.0142438784
2 ^3B1 -123.8095991730
3 ^3B1 -123.5794015748
1 ^1B2 -123.9307437451
2 ^1B2 -123.7669390870
3 ^1B2 -123.5754885685
1 ^3B2 -124.0142438784
2 ^3B2 -123.8095991730
3 ^3B2 -123.5794015748
1 ^1A2 -123.7012276807
2 ^1A2 -123.5632403930
3 ^1A2 -123.5275863347
1 ^3A2 -123.6887713710
2 ^3A2 -123.6295141994
3 ^3A2 -123.5354731722
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 24874.006 2499.191
Date and time (Linux) : Wed Oct 9 16:22:42 2019
Host name : nazare022.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 6 hours 54 minutes 35 seconds
Total wall time used in DALTON: 41 minutes 39 seconds
Date and time (Linux) : Wed Oct 9 16:22:42 2019
Host name : nazare022.cluster
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