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BSE-PES/Data/diatomics/BF/TZ/bf_bf-24.out
Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:42:18 2019
Host name : nazare070.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.88051817 Isotope 1
5 : 0.00000000 0.00000000 -1.51948183 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 -1.5194818345
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.242656 0.000000 1.000000 0.000000
IC 11.242656 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44951.92 MHz ( 1.499435 cm-1)
@ Nuclear repulsion energy : 18.750000000000 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 0.32725432 0.83179745 2.77457765
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 0.66 seconds
Total CPU time used in HERMIT: 0.70 seconds
Total wall time used in HERMIT: 0.17 seconds
.----------------------------------.
| End of Integral Section (HERMIT) |
`----------------------------------'
.--------------------------------------------.
| Starting in Wave Function Section (SIRIUS) |
`--------------------------------------------'
NCCEXCI for singlet: 3 3 3 3
NCCEXCI for triplet: 3 3 3 3
*** Output from Huckel module :
Using EWMO model: T
Using EHT model: F
Number of Huckel orbitals each symmetry: 6 2 2 0
EWMO - Energy Weighted Maximum Overlap - is a Huckel type method,
which normally is better than Extended Huckel Theory.
Reference: Linderberg and Ohrn, Propagators in Quantum Chemistry (Wiley, 1973)
Huckel EWMO eigenvalues for symmetry : 1
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
-0.173288
Huckel EWMO eigenvalues for symmetry : 2
-0.769184 -0.270716
Huckel EWMO eigenvalues for symmetry : 3
-0.769184 -0.270716
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:42:18 2019
Host name : nazare070.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.977071020 1.78D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.996271
@ MULPOP B 0.47; F -0.47;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.143284554 3.78D-01 -1.66D-01 5 1 1 0
Virial theorem: -V/T = 2.001755
@ MULPOP B 0.13; F -0.13;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.154497895 1.34D-01 -1.12D-02 5 1 1 0
Virial theorem: -V/T = 1.999677
@ MULPOP B 0.14; F -0.14;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.155887915 5.96D-02 -1.39D-03 5 1 1 0
Virial theorem: -V/T = 2.001529
@ MULPOP B 0.12; F -0.12;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.156082591 1.49D-02 -1.95D-04 5 1 1 0
Virial theorem: -V/T = 2.000769
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 6 -124.156109129 2.62D-03 -2.65D-05 5 1 1 0
Virial theorem: -V/T = 2.000839
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 7 -124.156109839 2.95D-04 -7.10D-07 5 1 1 0
Virial theorem: -V/T = 2.000852
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 8 -124.156109855 4.79D-05 -1.58D-08 5 1 1 0
Virial theorem: -V/T = 2.000851
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 9 -124.156109855 5.41D-06 -3.99D-10 5 1 1 0
Virial theorem: -V/T = 2.000851
@ MULPOP B 0.13; F -0.13;
-----------------------------------------------------------------------------
@ 10 -124.156109855 8.86D-07 -5.14D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.156109855167 8.86D-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 -26.37723565 -7.71006220 -1.69609482 -0.85106109 -0.40534048
0.16912526 0.22114744 0.51569718 0.53908481 0.75019675
0.79401858 1.02278166 1.15153166 1.76682288 1.86475542
2.03124579 2.03796500 2.44475457 2.55415571 3.00276045
3.23234372 3.62501817 4.67601572 5.79125624 6.86516156
2 B1 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497
1.18212377 1.90694282 1.91771054 2.17762052 2.44992790
3.25287656 4.26859078 7.31533247 7.54877341 9.07463591
9.48381055
3 B2 -0.74190830 0.08891189 0.31029221 0.66107360 0.98482497
1.18212377 1.90694282 1.91771054 2.17762052 2.44992790
3.25287656 4.26859078 7.31533247 7.54877341 9.07463591
9.48381055
4 A2 0.53908481 1.76682288 2.03124579 2.55415571 7.41247711
8.89283184
E(LUMO) : 0.08891189 au (symmetry 2)
- E(HOMO) : -0.40534048 au (symmetry 1)
------------------------------------------
gap : 0.49425237 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.383 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.156109855167
@ Nuclear repulsion: 18.750000000000
@ Electronic energy: -142.906109855167
@ Final gradient norm: 0.000000886081
Date and time (Linux) : Wed Oct 9 15:42:18 2019
Host name : nazare070.cluster
INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs
File label for MO orbitals: 9Oct19 FOCKDIIS
(Only coefficients > 0.0100 are printed.)
Molecular orbitals for symmetry species 1 (A1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :s 0.0009 0.9985 -0.0246 0.0241 0.0040 0.0014 -0.0286
2 B :s 0.0032 -0.0027 0.1746 -0.3945 0.7901 -0.0548 0.2752
3 B :s -0.0000 0.0036 -0.0037 -0.0089 -0.0170 -0.5976 0.8993
4 B :s -0.0016 -0.0038 -0.0516 0.1563 0.1895 2.8838 -3.6903
5 B :pz -0.0006 0.0141 0.2217 -0.3930 -0.5542 0.4158 0.0293
6 B :pz 0.0038 -0.0086 -0.0683 0.1165 0.0497 -0.5476 -0.7978
7 B :pz 0.0004 -0.0046 -0.0751 0.1563 0.1062 0.9584 0.9363
8 B :dxx -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340
9 B :dyy -0.0001 -0.0002 -0.0086 0.0100 0.0063 -0.0759 0.1340
10 B :dzz 0.0001 0.0020 0.0155 -0.0222 -0.0155 -0.0936 0.0852
11 B :dxx 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930
12 B :dyy 0.0001 0.0012 -0.0090 0.0056 -0.0025 -0.4527 0.6930
13 B :dzz 0.0009 0.0016 0.0050 -0.0105 -0.0259 -0.4285 0.6766
14 B :fxxz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569
15 B :fyyz -0.0002 -0.0001 -0.0015 0.0000 0.0016 0.0430 0.0569
16 B :fzzz -0.0001 0.0006 0.0049 -0.0064 -0.0009 0.0430 0.0403
17 F :s 0.9947 0.0006 -0.0063 0.0017 -0.0038 -0.0199 -0.0043
18 F :s -0.0182 0.0045 0.9267 0.2346 -0.1046 -0.2768 -0.0857
19 F :s 0.0069 -0.0014 0.0039 -0.0024 -0.0002 0.0932 0.0374
20 F :s -0.0040 -0.0015 -0.0800 0.1600 -0.0069 -0.7826 -0.1980
21 F :pz -0.0021 -0.0041 -0.1031 0.8641 0.2137 -0.0294 0.1289
22 F :pz 0.0009 0.0066 -0.0035 -0.0104 -0.0017 0.0737 -0.1016
23 F :pz 0.0022 0.0012 0.0324 -0.0676 0.0000 -0.0604 -0.0520
24 F :dxx 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044
25 F :dyy 0.0014 -0.0003 0.0004 0.0016 0.0006 0.0102 0.0044
27 F :dxx 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236
28 F :dyy 0.0030 -0.0005 0.0032 0.0001 0.0012 0.0712 0.0236
29 F :dzz 0.0028 -0.0014 0.0109 -0.0160 -0.0014 0.0722 0.0425
Orbital 8 9 10 11 12 13 14
1 B :s 0.1336 0.0000 -0.0262 -0.4836 -0.0527 0.0226 0.0000
2 B :s 0.4295 0.0000 0.1962 -2.8290 -0.5601 0.3044 0.0000
3 B :s -0.2996 0.0000 -1.5883 0.8318 0.6440 0.1308 -0.0000
4 B :s 1.0650 -0.0000 3.7392 -1.1433 -1.3851 0.2993 -0.0000
5 B :pz -0.1254 -0.0000 -0.3040 -0.6208 1.6970 3.0344 -0.0000
6 B :pz -0.9161 0.0000 -2.8191 0.2198 -3.2903 -3.7094 0.0000
7 B :pz 0.9072 0.0000 0.4275 0.6640 -0.5120 -0.0397 0.0000
8 B :dxx -0.0495 0.0249 -0.2246 0.1005 0.0390 0.0426 -0.1045
9 B :dyy -0.0495 -0.0249 -0.2246 0.1005 0.0390 0.0426 0.1045
10 B :dzz -0.0147 -0.0000 -0.2782 0.1475 0.1000 -0.1226 0.0000
11 B :dxx -0.5077 -0.5113 -0.8786 0.8392 0.6553 -0.0949 0.1048
12 B :dyy -0.5077 0.5113 -0.8786 0.8392 0.6553 -0.0949 -0.1048
13 B :dzz 0.3827 0.0000 -2.1330 0.9234 -0.2476 0.3901 0.0000
14 B :fxxz 0.0585 -0.0124 0.0991 -0.0394 0.2577 0.2971 -0.3934
15 B :fyyz 0.0585 0.0124 0.0991 -0.0394 0.2577 0.2971 0.3934
16 B :fzzz 0.1241 -0.0000 0.0211 -0.0086 0.2099 0.2499 -0.0000
17 F :s 0.0128 0.0000 -0.0737 -0.0012 0.0195 -0.0071 0.0000
18 F :s 0.1456 0.0000 0.1138 0.2306 0.1463 0.0751 0.0000
19 F :s 0.0775 -0.0000 0.1053 0.2365 0.1277 0.5931 0.0000
20 F :s -1.3398 -0.0000 2.8990 -1.3245 0.3638 -3.3585 -0.0000
21 F :pz -0.4019 0.0000 -0.0285 -0.2120 -0.1237 0.5243 -0.0000
22 F :pz 0.0491 -0.0000 0.0578 0.3502 -1.1965 0.0871 0.0000
23 F :pz 0.2288 0.0000 -1.6904 -0.6243 1.3673 -0.2861 0.0000
24 F :dxx 0.0062 -0.0027 0.0201 0.0265 0.0058 0.0530 -0.0014
25 F :dyy 0.0062 0.0027 0.0201 0.0265 0.0058 0.0530 0.0014
26 F :dzz 0.0048 0.0000 0.0094 0.0144 0.0137 0.0507 -0.0000
27 F :dxx 0.0642 -0.0093 0.0365 0.1853 0.0856 0.3932 -0.1973
28 F :dyy 0.0642 0.0093 0.0365 0.1853 0.0856 0.3932 0.1973
29 F :dzz 0.0493 0.0000 0.1270 0.1345 0.1471 0.5728 0.0000
30 F :fxxz 0.0023 0.0004 0.0001 -0.0258 0.0837 0.0072 0.0014
31 F :fyyz 0.0023 -0.0004 0.0001 -0.0258 0.0837 0.0072 -0.0014
32 F :fzzz -0.0025 -0.0000 -0.0111 -0.0228 0.0763 -0.0091 -0.0000
Orbital 15
1 B :s 0.1162
2 B :s 0.0701
3 B :s -2.7983
4 B :s 2.6393
5 B :pz 3.0019
6 B :pz -8.3357
7 B :pz -0.9741
8 B :dxx -0.3486
9 B :dyy -0.3486
10 B :dzz -0.5688
11 B :dxx -0.9088
12 B :dyy -0.9088
13 B :dzz -2.5243
14 B :fxxz 0.1680
15 B :fyyz 0.1680
16 B :fzzz 0.1886
17 F :s -0.3958
18 F :s -1.6546
19 F :s -0.9724
20 F :s 12.1172
21 F :pz 0.1499
22 F :pz -0.0912
23 F :pz -3.4338
24 F :dxx -0.0432
25 F :dyy -0.0432
26 F :dzz -0.0667
27 F :dxx -0.8002
28 F :dyy -0.8002
29 F :dzz -0.7137
30 F :fxxz 0.0275
31 F :fyyz 0.0275
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000
2 B :px 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 -0.0000
3 B :px 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000
4 B :dxz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 0.0000
5 B :dxz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 -0.0000
6 B :fxxx -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041
7 B :fxyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122
8 B :fxzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 0.0000
9 F :px -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 0.0000
10 F :px -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000
11 F :px 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 -0.0000
12 F :dxz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 -0.0000
13 F :dxz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 0.0000
14 F :fxxx 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014
15 F :fxyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041
16 F :fxzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 -0.0000
Orbital 8 9 10 11
1 B :px 0.3128 -0.4015 -0.3185 0.1086
2 B :px -0.2237 0.3613 5.5742 -0.0277
3 B :px -0.0149 0.2355 -0.6044 0.1433
4 B :dxz -0.8993 -0.5145 -0.0140 0.7018
5 B :dxz 0.7085 0.7113 0.1830 0.5254
6 B :fxxx 0.0708 -0.1321 -0.8727 -0.0204
7 B :fxyy 0.0708 -0.1321 -0.8727 -0.0204
8 B :fxzz -0.1060 0.7164 -0.7330 0.6726
9 F :px 0.3348 0.0424 0.0591 -0.9162
10 F :px 0.1060 -0.5203 0.0165 1.2079
11 F :px -0.6146 -0.5554 -0.3212 -0.9522
12 F :dxz 0.0151 -0.0269 0.0027 -0.0041
13 F :dxz 0.3720 0.0048 0.0528 1.3273
14 F :fxxx -0.0031 0.0366 0.0010 -0.0954
15 F :fxyy -0.0031 0.0366 0.0010 -0.0954
16 F :fxzz -0.0001 0.0111 0.0043 -0.0926
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.2380 -0.7118 -0.2806 0.1280 -0.4817 -4.6472 -0.0000
2 B :py 0.0627 0.3657 -1.8204 0.1862 0.4044 7.1916 0.0000
3 B :py 0.0568 -0.6233 1.3303 0.0538 -0.3782 0.7112 0.0000
4 B :dyz -0.0328 0.0043 -0.0199 -0.0570 -0.0996 -0.0202 -0.0000
5 B :dyz -0.0237 -0.0013 0.0644 1.3196 -0.7255 0.3172 0.0000
6 B :fxxy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 -0.6122
7 B :fyyy -0.0004 -0.0287 0.1156 -0.0065 -0.0419 -0.4912 0.2041
8 B :fyzz -0.0133 -0.0260 0.1227 0.0288 -0.1476 -0.4980 -0.0000
9 F :py -0.9205 0.3099 0.1126 -0.2912 -0.2114 0.0342 -0.0000
10 F :py -0.0101 -0.0592 0.0082 -0.1575 -1.2583 0.2184 0.0000
11 F :py 0.0029 0.1467 0.0404 -0.4368 2.1180 -0.6202 0.0000
12 F :dyz 0.0043 0.0024 0.0050 -0.0117 0.0180 -0.0028 0.0000
13 F :dyz 0.0188 0.0053 0.0265 0.0254 -0.0005 0.0157 -0.0000
14 F :fxxy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 -0.0041
15 F :fyyy 0.0006 0.0047 -0.0004 0.0112 0.0848 -0.0124 0.0014
16 F :fyzz -0.0020 0.0047 -0.0023 0.0106 0.0887 -0.0165 0.0000
Orbital 8 9 10 11
1 B :py 0.3128 -0.4015 -0.3185 0.1086
2 B :py -0.2237 0.3613 5.5742 -0.0277
3 B :py -0.0149 0.2355 -0.6044 0.1433
4 B :dyz -0.8993 -0.5145 -0.0140 0.7018
5 B :dyz 0.7085 0.7113 0.1830 0.5254
6 B :fxxy 0.0708 -0.1321 -0.8727 -0.0204
7 B :fyyy 0.0708 -0.1321 -0.8727 -0.0204
8 B :fyzz -0.1060 0.7164 -0.7330 0.6726
9 F :py 0.3348 0.0424 0.0591 -0.9162
10 F :py 0.1060 -0.5203 0.0165 1.2079
11 F :py -0.6146 -0.5554 -0.3212 -0.9522
12 F :dyz 0.0151 -0.0269 0.0027 -0.0041
13 F :dyz 0.3720 0.0048 0.0528 1.3273
14 F :fxxy -0.0031 0.0366 0.0010 -0.0954
15 F :fyyy -0.0031 0.0366 0.0010 -0.0954
16 F :fyzz -0.0001 0.0111 0.0043 -0.0926
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0498 -0.2090 1.1722 -0.1220 0.0784 0.0236
2 B :dxy -1.0226 0.2096 -0.6009 -0.1097 -0.0033 0.0639
3 B :fxyz -0.0247 -0.7867 -0.2020 -0.6708 0.1536 0.1301
4 F :dxy -0.0055 -0.0029 -0.0017 -0.0065 -0.0956 1.1654
5 F :dxy -0.0186 -0.3946 0.0057 0.9960 -0.0111 -0.6411
6 F :fxyz 0.0008 0.0029 -0.0112 0.0065 1.0082 0.1033
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 15:42:18 2019
Host name : nazare070.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 165
Number of t2 amplitudes : 27297
Total number of amplitudes in ccsd : 27462
Iter. 1: Coupled cluster MP2 energy : -124.5080323423766231
Iter. 1: Coupled cluster CC2 energy : -124.5077894661772859
Iter. 2: Coupled cluster CC2 energy : -124.5120948375624295
Iter. 3: Coupled cluster CC2 energy : -124.5136236223102344
Iter. 4: Coupled cluster CC2 energy : -124.5135181121744807
Iter. 5: Coupled cluster CC2 energy : -124.5135160120248514
Iter. 6: Coupled cluster CC2 energy : -124.5135287783008806
Iter. 7: Coupled cluster CC2 energy : -124.5135296718390379
Iter. 8: Coupled cluster CC2 energy : -124.5135293581473377
Iter. 9: Coupled cluster CC2 energy : -124.5135293657701112
CC2 energy converged to within 0.10D-07 is -124.513529365770
Final 2-norm of the CC vector function: 2.46786333D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1561098552
Total MP2 energy: -124.5080323424
Total CC2 energy: -124.5135293658
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 27462
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3552773860 9.6675894527
2 0.4136882802 11.2570307367
3 0.4387549161 11.9391285966
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.158251979728504
@@ 1 2 -124.099841085533455
@@ 1 3 -124.074774449647080
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6676 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2177 %
Double Excitation Contribution : 2.7823 %
||T1||/||T2|| : 5.9111
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 | | 0.942554 |
| 1 1 | 2 5 | 110 | | 0.218677 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.065203 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.053815 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.036181 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.041162 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9728
Printed all single excitations greater than 0.197198
Printed all double excitations greater than 0.033361
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2570 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3608 %
Double Excitation Contribution : 2.6392 %
||T1||/||T2|| : 6.0737
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 | | -0.213453 |
| 1 1 | 2 5 | 110 | | 0.945899 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.041723 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.075601 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.054827 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.054827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.197343
Printed all double excitations greater than 0.032491
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.4688 %
Double Excitation Contribution : 5.5312 %
||T1||/||T2|| : 4.1327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.646595 |
| 2 2 | 2 1 | 137 | | 0.223597 |
| 3 3 | 1 1 | 151 | | -0.646593 |
| 3 3 | 2 1 | 152 | | -0.223608 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 136 136 | 9316 | -0.074637 |
| 2 2 2 2 | 2 1 1 1 | 137 136 | 9452 | -0.055203 |
| 3 3 3 3 | 1 1 1 1 | 151 151 | 11476 | 0.074636 |
| 3 3 3 3 | 2 1 1 1 | 152 151 | 11627 | 0.055205 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.194390
Printed all double excitations greater than 0.047037
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 54759
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no.109
Start vector guessed from diagonal
... selected element no.110
Start vector guessed from diagonal
... selected element no.136
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3141186074 8.5476021132
2 0.3618043576 9.8451973836
3 0.4133773087 11.2485687698
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.199410758380040
@@ 1 2 -124.151725008165215
@@ 1 3 -124.100152057102193
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5476 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4182 %
Double Excitation Contribution (+/-): 0.1486 % / 0.4332 %
||T1||/||T2|| : 13.0723
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 | | 0.949139 |
| 1 1 | 3 5 | 111 | | -0.288276 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.026218 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.024880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199417
Printed all double excitations greater than 0.015255
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.8452 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6389 %
Double Excitation Contribution (+/-): 0.0717 % / 0.2894 %
||T1||/||T2|| : 16.6113
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 | | 0.981685 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.019882 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.012975 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.014199 |
| 1 1 1 1 | 6 2 5 5 | 114 110 | (-) 6551 | -0.013471 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.012652 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.012651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.199639
Printed all double excitations greater than 0.012018
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.2486 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2187 %
Double Excitation Contribution (+/-): 0.8706 % / 0.9106 %
||T1||/||T2|| : 7.4256
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.649303 |
| 2 2 | 2 1 | 137 | | 0.231485 |
| 3 3 | 1 1 | 151 | | 0.649354 |
| 3 3 | 2 1 | 152 | | 0.231522 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.054225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.198211
Printed all double excitations greater than 0.026693
*******************************************************************************
--------------------------
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. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2399170203 6.5284742166
2 0.4368873168 11.8883086343
3 0.5457997820 14.8519675688
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.273612345517407
@@ 2 2 -124.076642048955364
@@ 2 3 -123.967729583805124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1636 %
Double Excitation Contribution : 2.8364 %
||T1||/||T2|| : 5.8528
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 | | 0.943527 |
| 2 1 | 2 5 | 62 | | 0.248941 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052779 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062462 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037479 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.045597 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7860 %
Double Excitation Contribution : 3.2140 %
||T1||/||T2|| : 5.4876
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 | | -0.259721 |
| 2 1 | 2 5 | 62 | | 0.937254 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.059954 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108044 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040094 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044997 |
| 1 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.037174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6743 %
Double Excitation Contribution : 6.3257 %
||T1||/||T2|| : 3.8482
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 | | -0.212419 |
| 2 1 | 1 4 | 46 | | -0.886838 |
| 2 1 | 2 4 | 47 | | -0.282894 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.061113 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.090992 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.082093 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050302
*******************************************************************************
--------------------------
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. 76
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284603471 3.4955838600
2 0.4198349188 11.4242892807
3 0.5209582372 14.1759947506
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.385069018694040
@@ 2 2 -124.093694446950892
@@ 2 3 -123.992571128539026
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6985 %
Double Excitation Contribution (+/-): 0.0666 % / 0.2350 %
||T1||/||T2|| : 18.1834
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 | | 0.909638 |
| 2 1 | 2 5 | 62 | | 0.404653 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013390 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.013891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.1006 % / 0.4420 %
||T1||/||T2|| : 13.5384
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 | | -0.400715 |
| 2 1 | 2 5 | 62 | | 0.904483 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024164 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025129 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018915 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.016184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution (+/-): 0.6637 % / 1.4648 %
||T1||/||T2|| : 6.7809
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 | | -0.913305 |
| 2 1 | 2 4 | 47 | | -0.351122 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.040202 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.037537 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.041627 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
*******************************************************************************
--------------------------
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. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2399170203 6.5284742166
2 0.4368873168 11.8883086343
3 0.5457997820 14.8519675688
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.273612345517407
@@ 3 2 -124.076642048955364
@@ 3 3 -123.967729583805124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5285 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1636 %
Double Excitation Contribution : 2.8364 %
||T1||/||T2|| : 5.8528
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 | | 0.943527 |
| 3 1 | 2 5 | 62 | | 0.248941 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.052779 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.062462 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.037479 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.045597 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.045597 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.197143
Printed all double excitations greater than 0.033684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8883 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.7860 %
Double Excitation Contribution : 3.2140 %
||T1||/||T2|| : 5.4876
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 | | -0.259721 |
| 3 1 | 2 5 | 62 | | 0.937254 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.059954 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.108044 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.040094 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.044997 |
| 4 1 2 1 | 3 12 1 4 | 78 93 | 10014 | 0.037174 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.196760
Printed all double excitations greater than 0.035855
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6743 %
Double Excitation Contribution : 6.3257 %
||T1||/||T2|| : 3.8482
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 | | -0.212419 |
| 3 1 | 1 4 | 46 | | -0.886838 |
| 3 1 | 2 4 | 47 | | -0.282894 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 12 16 4 3 | 57 70 | 7509 | 0.061113 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | 7561 | 0.082093 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | 7576 | 0.090992 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.193571
Printed all double excitations greater than 0.050302
*******************************************************************************
--------------------------
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. 82
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1284603471 3.4955838600
2 0.4198349188 11.4242892807
3 0.5209582372 14.1759947506
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.385069018694054
@@ 3 2 -124.093694446950877
@@ 3 3 -123.992571128539041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.4956 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6985 %
Double Excitation Contribution (+/-): 0.0666 % / 0.2350 %
||T1||/||T2|| : 18.1834
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 | | 0.909638 |
| 3 1 | 2 5 | 62 | | 0.404653 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.013390 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.013891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9958
Printed all single excitations greater than 0.199698
Printed all double excitations greater than 0.010982
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4574 %
Double Excitation Contribution (+/-): 0.1006 % / 0.4420 %
||T1||/||T2|| : 13.5384
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 | | -0.400715 |
| 3 1 | 2 5 | 62 | | 0.904483 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.016184 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.024164 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.025129 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.018915 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9902
Printed all single excitations greater than 0.199457
Printed all double excitations greater than 0.014733
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8715 %
Double Excitation Contribution (+/-): 0.6637 % / 1.4648 %
||T1||/||T2|| : 6.7809
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 | | -0.913305 |
| 3 1 | 2 4 | 47 | | -0.351122 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.041627 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.040202 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.037537 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9809
Printed all single excitations greater than 0.197860
Printed all double excitations greater than 0.029179
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4384892270 11.9318988273
2 0.4387542449 11.9391103321
3 0.6311636616 17.1748368948
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.075040138788069
@@ 4 2 -124.074775120855406
@@ 4 3 -123.882365704184338
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.8821 %
Double Excitation Contribution : 6.1179 %
||T1||/||T2|| : 3.9173
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 | | -0.644140 |
| 2 3 | 2 1 | 47 | | -0.222973 |
| 3 2 | 1 1 | 31 | | 0.644140 |
| 3 2 | 2 1 | 32 | | 0.222973 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.067959 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.067959 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.067959 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.067959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.193786
Printed all double excitations greater than 0.049469
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2964 %
Double Excitation Contribution : 6.7036 %
||T1||/||T2|| : 3.7306
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 | | 0.642573 |
| 2 3 | 2 1 | 47 | | 0.222204 |
| 3 2 | 1 1 | 31 | | 0.642573 |
| 3 2 | 2 1 | 32 | | 0.222204 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.070716 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | -0.070716 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | -0.077626 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077626 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9729
Printed all single excitations greater than 0.193180
Printed all double excitations greater than 0.051782
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.1748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1598 %
Double Excitation Contribution : 6.8402 %
||T1||/||T2|| : 3.6905
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 | | 0.962369 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.200977 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.057516 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.057516 |
| 2 1 3 1 | 4 14 1 3 | 49 68 | 15733 | -0.059268 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | 15735 | 0.064827 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052308
*******************************************************************************
--------------------------
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. 46
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 25
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4266907463 11.6108458371
2 0.4377386983 11.9114759036
3 0.6174659106 16.8021021292
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.086838619445118
@@ 4 2 -124.075790667448771
@@ 4 3 -123.896063455194593
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6108 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0467 %
Double Excitation Contribution (+/-): 0.5319 % / 1.4214 %
||T1||/||T2|| : 7.0849
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 | | 0.654317 |
| 2 3 | 2 1 | 47 | | 0.229514 |
| 3 2 | 1 1 | 31 | | 0.654317 |
| 3 2 | 2 1 | 32 | | 0.229514 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.029152 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.029152 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.032658 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.032658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.198037
Printed all double excitations greater than 0.027952
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9115 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8105 %
Double Excitation Contribution (+/-): 0.5612 % / 1.6283 %
||T1||/||T2|| : 6.6838
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 | | -0.657822 |
| 2 3 | 2 1 | 47 | | -0.226447 |
| 3 2 | 1 1 | 31 | | 0.657822 |
| 3 2 | 2 1 | 32 | | 0.226447 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.031132 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | -0.031132 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | -0.038209 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038209 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9863
Printed all single excitations greater than 0.197798
Printed all double excitations greater than 0.029594
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8021 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5741 %
Double Excitation Contribution (+/-): 0.0707 % / 0.3552 %
||T1||/||T2|| : 15.2898
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 | | 0.994342 |
+-----------------------------------------------------------------------------+
| 2 1 3 1 | 4 14 1 3 | 49 68 | (-) 15733 | 0.020917 |
| 2 1 3 1 | 5 14 1 3 | 50 68 | (-) 15734 | -0.019632 |
| 2 1 3 1 | 6 14 1 3 | 51 68 | (-) 15735 | -0.019903 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199574
Printed all double excitations greater than 0.013053
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 : -124.5135293657701112
Iter. 1: Coupled cluster CCSD energy : -124.5107696959098433
Iter. 2: Coupled cluster CCSD energy : -124.5190466003748213
Iter. 3: Coupled cluster CCSD energy : -124.5207382964320288
Iter. 4: Coupled cluster CCSD energy : -124.5202816656406242
Iter. 5: Coupled cluster CCSD energy : -124.5203349297929094
Iter. 6: Coupled cluster CCSD energy : -124.5203072820263799
Iter. 7: Coupled cluster CCSD energy : -124.5203055680849928
Iter. 8: Coupled cluster CCSD energy : -124.5203052202012231
Iter. 9: Coupled cluster CCSD energy : -124.5203052445910714
Iter. 10: Coupled cluster CCSD energy : -124.5203050389278729
Iter. 11: Coupled cluster CCSD energy : -124.5203050487871081
CCSD energy converged to within 0.10D-07 is -124.520305048787
Final 2-norm of the CC vector function: 1.50739855D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.5135293658
Total CCSD energy: -124.5203050488
+--------------------------------------------+
! 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 0.3584736358 9.7545638336
2 0.4087020522 11.1213485692
3 0.4235927859 11.5265460469
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.161831412961263
@@ 1 2 -124.111602996609392
@@ 1 3 -124.096712262843965
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.7546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3574 %
Double Excitation Contribution : 4.6426 %
||T1||/||T2|| : 4.5321
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 | | 0.935376 |
| 1 1 | 2 5 | 110 | | 0.223139 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.083272 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.063017 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.076276 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.053526 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.045295 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.045294 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043093
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1213 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8058 %
Double Excitation Contribution : 9.1942 %
||T1||/||T2|| : 3.1427
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 | | -0.223749 |
| 1 1 | 2 5 | 110 | | 0.907263 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | -0.062772 |
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.098341 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.064814 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.147138 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.064814 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.147138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9688
Printed all single excitations greater than 0.190584
Printed all double excitations greater than 0.060644
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.2601 %
Double Excitation Contribution : 41.7399 %
||T1||/||T2|| : 1.1814
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 | | 0.249195 |
| 2 2 | 1 1 | 136 | | 0.476130 |
| 2 2 | 2 1 | 137 | | 0.171791 |
| 3 3 | 1 1 | 151 | | -0.476130 |
| 3 3 | 2 1 | 152 | | -0.171791 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.320984 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.283950 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.320984 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.283950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.152657
Printed all double excitations greater than 0.129213
--------------------------
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 0.3197810309 8.7016844956
2 0.3685520978 10.0288127334
3 0.4178833262 11.3711837442
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.200524017861540
@@ 1 2 -124.151752951031028
@@ 1 3 -124.102421722587280
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7017 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0222 %
Double Excitation Contribution (+/-): 0.1726 % / 0.8052 %
||T1||/||T2|| : 10.0633
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 | | 0.949077 |
| 1 1 | 3 5 | 111 | | -0.283214 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.033490 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.037496 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9917
Printed all single excitations greater than 0.199020
Printed all double excitations greater than 0.019777
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.0288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2729 %
Double Excitation Contribution (+/-): 0.0701 % / 0.6570 %
||T1||/||T2|| : 11.6848
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 | | 0.979987 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.030573 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026178 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.019597 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.028638 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.028638 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9818
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017054
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3712 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1574 %
Double Excitation Contribution (+/-): 0.7280 % / 1.1145 %
||T1||/||T2|| : 7.2987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.645551 |
| 2 2 | 2 1 | 137 | | 0.236432 |
| 3 3 | 1 1 | 151 | | 0.645597 |
| 3 3 | 2 1 | 152 | | 0.236449 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.039460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.198149
Printed all double excitations greater than 0.027148
*******************************************************************************
--------------------------
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 0.2401693936 6.5353416438
2 0.4338682185 11.8061547904
3 0.5552847035 15.1100654131
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.280135655221500
@@ 2 2 -124.086436830276668
@@ 2 3 -123.965020345276315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8591 %
Double Excitation Contribution : 5.1409 %
||T1||/||T2|| : 4.2956
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 | | 0.930923 |
| 2 1 | 2 5 | 62 | | 0.252145 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085296 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104116 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050567 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.062678 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1611 %
Double Excitation Contribution : 8.8389 %
||T1||/||T2|| : 3.2115
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 | | -0.251104 |
| 2 1 | 2 5 | 62 | | 0.908534 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076317 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.220335 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.074390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1109 %
Double Excitation Contribution : 9.8891 %
||T1||/||T2|| : 3.0186
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 | | -0.327665 |
| 2 1 | 1 4 | 46 | | -0.831559 |
| 2 1 | 2 4 | 47 | | -0.278582 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.125066 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.082770 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.096305 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.189854
Printed all double excitations greater than 0.062894
*******************************************************************************
--------------------------
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 0.1345319628 3.6608009284
2 0.4237035201 11.5295592772
3 0.5304259868 14.4336253216
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.385773085982862
@@ 2 2 -124.096601528663555
@@ 2 3 -123.989879061993889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4973 %
Double Excitation Contribution (+/-): 0.0695 % / 0.4332 %
||T1||/||T2|| : 14.0685
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 | | 0.908727 |
| 2 1 | 2 5 | 62 | | 0.404324 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023746 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017927 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9351 %
Double Excitation Contribution (+/-): 0.1143 % / 0.9506 %
||T1||/||T2|| : 9.6385
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 | | -0.398718 |
| 2 1 | 2 5 | 62 | | 0.903453 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022111 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042040 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037735 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.036077 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.026931 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7694 %
Double Excitation Contribution (+/-): 0.5210 % / 1.7096 %
||T1||/||T2|| : 6.6205
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 | | -0.906359 |
| 2 1 | 2 4 | 47 | | -0.360824 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 11 20 5 2 | 71 47 | (-) 5039 | 0.008927 |
| 2 1 1 1 | 1 21 2 2 | 16 48 | (-) 5092 | -0.008237 |
| 2 1 1 1 | 4 21 2 2 | 19 48 | (-) 5095 | -0.005984 |
| 2 1 1 1 | 1 21 3 2 | 31 48 | (-) 5107 | -0.008300 |
| 2 1 1 1 | 4 21 3 2 | 34 48 | (-) 5110 | -0.005978 |
| 2 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.008716 |
| 2 1 1 1 | 2 16 3 3 | 32 70 | (+) 7484 | -0.008096 |
| 2 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | 0.009999 |
| 2 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.009345 |
| 2 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.008438 |
| 2 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.021078 |
| 2 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | -0.014902 |
| 2 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | 0.021552 |
| 2 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029533 |
| 2 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | -0.012754 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (+) 7563 | -0.013737 |
| 2 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.018430 |
| 2 1 1 1 | 4 17 1 3 | 4 71 | (+) 7564 | -0.014897 |
| 2 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.016829 |
| 2 1 1 1 | 7 17 1 3 | 7 71 | (+) 7567 | 0.006780 |
| 2 1 1 1 | 7 17 1 3 | 7 71 | (-) 7567 | -0.007558 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (+) 7576 | 0.024926 |
| 2 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029446 |
| 2 1 1 1 | 2 17 2 3 | 17 71 | (+) 7577 | 0.010645 |
| 2 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | -0.011934 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.014207 |
| 2 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.017877 |
| 2 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.014087 |
| 2 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.017072 |
| 2 1 1 1 | 7 17 2 3 | 22 71 | (-) 7582 | -0.007482 |
| 2 1 1 1 | 6 18 1 3 | 6 72 | (-) 7674 | -0.008263 |
| 2 1 1 1 | 11 18 1 3 | 11 72 | (-) 7679 | 0.009950 |
| 2 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | 0.018255 |
| 2 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.015352 |
| 2 1 1 1 | 3 18 3 3 | 33 72 | (-) 7701 | -0.010388 |
| 2 1 1 1 | 4 18 3 3 | 34 72 | (-) 7702 | 0.006699 |
| 2 1 1 1 | 5 18 3 3 | 35 72 | (-) 7703 | -0.011258 |
| 2 1 1 1 | 13 18 4 3 | 58 72 | (-) 7726 | -0.014435 |
| 2 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.009717 |
| 2 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.008071 |
| 2 1 1 1 | 13 18 5 3 | 73 72 | (+) 7741 | 0.010356 |
| 2 1 1 1 | 13 18 5 3 | 73 72 | (-) 7741 | -0.012799 |
| 2 1 1 1 | 14 18 5 3 | 74 72 | (+) 7742 | 0.006836 |
| 2 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.008047 |
| 2 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.007472 |
| 2 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.024985 |
| 2 1 1 1 | 2 12 4 4 | 47 93 | (-) 9983 | 0.012719 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.023998 |
| 2 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022617 |
| 2 1 1 1 | 4 12 4 4 | 49 93 | (+) 9985 | -0.007435 |
| 2 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | -0.020866 |
| 2 1 1 1 | 5 12 4 4 | 50 93 | (+) 9986 | -0.009571 |
| 2 1 1 1 | 6 12 4 4 | 51 93 | (+) 9987 | -0.008344 |
| 2 1 1 1 | 6 12 4 4 | 51 93 | (-) 9987 | -0.007662 |
| 2 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.007043 |
| 2 1 1 1 | 8 12 4 4 | 53 93 | (-) 9989 | 0.008074 |
| 2 1 1 1 | 11 12 4 4 | 56 93 | (-) 9992 | -0.007130 |
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021389 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.008183 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014066 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.013459 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.027653 |
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.013335 |
| 2 1 1 1 | 9 13 1 4 | 9 94 | (-) 10053 | 0.006692 |
| 2 1 1 1 | 5 14 1 4 | 5 95 | (-) 10157 | -0.006167 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.008279 |
| 2 1 1 1 | 4 14 5 4 | 64 95 | (-) 10216 | -0.009370 |
| 1 1 2 1 | 4 20 1 2 | 79 47 | (-) 5047 | 0.006582 |
| 1 1 2 1 | 7 16 1 3 | 82 70 | (-) 7534 | 0.024940 |
| 1 1 2 1 | 9 16 1 3 | 84 70 | (-) 7536 | -0.022818 |
| 1 1 2 1 | 10 16 1 3 | 85 70 | (-) 7537 | 0.012700 |
| 1 1 2 1 | 11 16 1 3 | 86 70 | (-) 7538 | -0.013750 |
| 1 1 2 1 | 12 16 1 3 | 87 70 | (-) 7539 | -0.010275 |
| 1 1 2 1 | 13 16 1 3 | 88 70 | (-) 7540 | -0.013047 |
| 1 1 2 1 | 14 16 1 3 | 89 70 | (-) 7541 | 0.008266 |
| 1 1 2 1 | 15 19 1 3 | 90 73 | (-) 7866 | -0.006397 |
| 1 1 2 1 | 20 22 1 3 | 95 76 | (-) 8195 | -0.007499 |
| 1 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.007315 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | (-) 10036 | -0.007131 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | -0.006497 |
| 1 1 2 1 | 27 12 1 4 | 102 93 | (-) 10038 | 0.006935 |
| 4 1 3 1 | 1 13 1 4 | 103 94 | (+) 10147 | 0.014968 |
| 4 1 3 1 | 2 13 1 4 | 104 94 | (+) 10148 | -0.007202 |
| 4 1 3 1 | 2 13 1 4 | 104 94 | (-) 10148 | 0.011717 |
| 4 1 3 1 | 3 13 1 4 | 105 94 | (+) 10149 | -0.011719 |
| 4 1 3 1 | 3 13 1 4 | 105 94 | (-) 10149 | -0.009812 |
| 4 1 3 1 | 4 13 1 4 | 106 94 | (-) 10150 | -0.011610 |
| 4 1 3 1 | 5 13 1 4 | 107 94 | (+) 10151 | -0.008067 |
| 4 1 3 1 | 6 13 1 4 | 108 94 | (-) 10152 | -0.006140 |
| 4 3 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.020866 |
| 4 3 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | 0.011610 |
| 4 3 1 1 | 1 8 1 3 | 1 38 | (-) 20041 | -0.007130 |
| 4 3 1 1 | 2 8 1 3 | 2 38 | (-) 20042 | -0.006167 |
| 2 3 3 1 | 13 14 1 3 | 58 44 | (+) 20458 | 0.007435 |
| 2 3 3 1 | 13 14 1 3 | 58 44 | (-) 20458 | -0.012700 |
| 2 3 3 1 | 14 14 1 3 | 59 44 | (-) 20459 | -0.006699 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.021469 |
| 4 1 1 3 | 2 2 1 1 | 2 83 | (-) 22742 | -0.012139 |
| 2 1 3 3 | 4 3 1 1 | 49 84 | (-) 22849 | -0.007552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.005974
*******************************************************************************
--------------------------
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 0.2401693936 6.5353416438
2 0.4338682185 11.8061547904
3 0.5552847035 15.1100654131
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.280135655221500
@@ 3 2 -124.086436830276668
@@ 3 3 -123.965020345276315
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.5353 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8591 %
Double Excitation Contribution : 5.1409 %
||T1||/||T2|| : 4.2956
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 | | 0.930923 |
| 3 1 | 2 5 | 62 | | 0.252145 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.085296 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.104116 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.050567 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.062678 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.062678 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9791
Printed all single excitations greater than 0.194791
Printed all double excitations greater than 0.045347
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.1611 %
Double Excitation Contribution : 8.8389 %
||T1||/||T2|| : 3.2115
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 | | -0.251104 |
| 3 1 | 2 5 | 62 | | 0.908534 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.076317 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.220335 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.074390 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9739
Printed all single excitations greater than 0.190957
Printed all double excitations greater than 0.059461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.1109 %
Double Excitation Contribution : 9.8891 %
||T1||/||T2|| : 3.0186
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 | | -0.327665 |
| 3 1 | 1 4 | 46 | | -0.831559 |
| 3 1 | 2 4 | 47 | | -0.278582 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.125066 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.096305 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.082770 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9530
Printed all single excitations greater than 0.189854
Printed all double excitations greater than 0.062894
*******************************************************************************
--------------------------
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 0.1345319628 3.6608009284
2 0.4237035201 11.5295592772
3 0.5304259868 14.4336253216
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.385773085982862
@@ 3 2 -124.096601528663555
@@ 3 3 -123.989879061993889
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4973 %
Double Excitation Contribution (+/-): 0.0695 % / 0.4332 %
||T1||/||T2|| : 14.0685
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 | | 0.908727 |
| 3 1 | 2 5 | 62 | | 0.404324 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.023746 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.017927 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.022007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9953
Printed all single excitations greater than 0.199497
Printed all double excitations greater than 0.014180
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.5296 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9351 %
Double Excitation Contribution (+/-): 0.1143 % / 0.9506 %
||T1||/||T2|| : 9.6385
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 | | -0.398718 |
| 3 1 | 2 5 | 62 | | 0.903453 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | 0.022111 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.026931 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.042040 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.037735 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.036077 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9904
Printed all single excitations greater than 0.198932
Printed all double excitations greater than 0.020639
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7694 %
Double Excitation Contribution (+/-): 0.5210 % / 1.7096 %
||T1||/||T2|| : 6.6205
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 | | -0.906359 |
| 3 1 | 2 4 | 47 | | -0.360824 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 11 20 5 2 | 71 47 | (-) 5039 | 0.008927 |
| 3 1 1 1 | 1 21 2 2 | 16 48 | (-) 5092 | -0.008300 |
| 3 1 1 1 | 4 21 2 2 | 19 48 | (-) 5095 | -0.005978 |
| 3 1 1 1 | 1 21 3 2 | 31 48 | (-) 5107 | -0.008237 |
| 3 1 1 1 | 4 21 3 2 | 34 48 | (-) 5110 | -0.005984 |
| 3 1 1 1 | 13 16 2 3 | 28 70 | (-) 7480 | -0.008716 |
| 3 1 1 1 | 2 16 3 3 | 32 70 | (+) 7484 | -0.008096 |
| 3 1 1 1 | 2 16 3 3 | 32 70 | (-) 7484 | 0.009999 |
| 3 1 1 1 | 3 16 3 3 | 33 70 | (+) 7485 | -0.009345 |
| 3 1 1 1 | 10 16 4 3 | 55 70 | (-) 7507 | -0.008438 |
| 3 1 1 1 | 12 16 4 3 | 57 70 | (-) 7509 | -0.021078 |
| 3 1 1 1 | 1 16 5 3 | 61 70 | (-) 7513 | -0.014902 |
| 3 1 1 1 | 2 16 5 3 | 62 70 | (-) 7514 | 0.021552 |
| 3 1 1 1 | 1 17 1 3 | 1 71 | (-) 7561 | -0.029446 |
| 3 1 1 1 | 2 17 1 3 | 2 71 | (-) 7562 | -0.011934 |
| 3 1 1 1 | 3 17 1 3 | 3 71 | (-) 7563 | 0.017877 |
| 3 1 1 1 | 4 17 1 3 | 4 71 | (-) 7564 | 0.017072 |
| 3 1 1 1 | 7 17 1 3 | 7 71 | (-) 7567 | -0.007482 |
| 3 1 1 1 | 1 17 2 3 | 16 71 | (-) 7576 | -0.029533 |
| 3 1 1 1 | 2 17 2 3 | 17 71 | (-) 7577 | -0.012754 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (+) 7578 | -0.013737 |
| 3 1 1 1 | 3 17 2 3 | 18 71 | (-) 7578 | 0.018430 |
| 3 1 1 1 | 4 17 2 3 | 19 71 | (+) 7579 | -0.014897 |
| 3 1 1 1 | 4 17 2 3 | 19 71 | (-) 7579 | 0.016829 |
| 3 1 1 1 | 7 17 2 3 | 22 71 | (+) 7582 | 0.006780 |
| 3 1 1 1 | 7 17 2 3 | 22 71 | (-) 7582 | -0.007558 |
| 3 1 1 1 | 6 18 1 3 | 6 72 | (-) 7674 | -0.008263 |
| 3 1 1 1 | 11 18 1 3 | 11 72 | (-) 7679 | 0.009950 |
| 3 1 1 1 | 1 18 3 3 | 31 72 | (-) 7699 | 0.018255 |
| 3 1 1 1 | 2 18 3 3 | 32 72 | (-) 7700 | -0.015352 |
| 3 1 1 1 | 3 18 3 3 | 33 72 | (-) 7701 | -0.010388 |
| 3 1 1 1 | 4 18 3 3 | 34 72 | (-) 7702 | -0.006699 |
| 3 1 1 1 | 5 18 3 3 | 35 72 | (-) 7703 | -0.011258 |
| 3 1 1 1 | 13 18 4 3 | 58 72 | (-) 7726 | -0.012799 |
| 3 1 1 1 | 14 18 4 3 | 59 72 | (-) 7727 | -0.008047 |
| 3 1 1 1 | 15 18 4 3 | 60 72 | (-) 7728 | 0.007472 |
| 3 1 1 1 | 13 18 5 3 | 73 72 | (-) 7741 | -0.014435 |
| 3 1 1 1 | 14 18 5 3 | 74 72 | (-) 7742 | -0.009717 |
| 3 1 1 1 | 15 18 5 3 | 75 72 | (-) 7743 | 0.008071 |
| 3 1 1 1 | 1 12 4 4 | 46 93 | (+) 9982 | 0.024985 |
| 3 1 1 1 | 2 12 4 4 | 47 93 | (-) 9983 | 0.012719 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (+) 9984 | -0.023998 |
| 3 1 1 1 | 3 12 4 4 | 48 93 | (-) 9984 | -0.022617 |
| 3 1 1 1 | 4 12 4 4 | 49 93 | (+) 9985 | 0.007435 |
| 3 1 1 1 | 4 12 4 4 | 49 93 | (-) 9985 | 0.020866 |
| 3 1 1 1 | 5 12 4 4 | 50 93 | (+) 9986 | -0.009571 |
| 3 1 1 1 | 6 12 4 4 | 51 93 | (+) 9987 | -0.008344 |
| 3 1 1 1 | 6 12 4 4 | 51 93 | (-) 9987 | -0.007662 |
| 3 1 1 1 | 7 12 4 4 | 52 93 | (+) 9988 | -0.007043 |
| 3 1 1 1 | 8 12 4 4 | 53 93 | (-) 9989 | 0.008074 |
| 3 1 1 1 | 11 12 4 4 | 56 93 | (-) 9992 | 0.007130 |
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.021389 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.008183 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.014066 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.007131 |
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | -0.006497 |
| 3 1 1 1 | 9 13 1 4 | 9 94 | (-) 10053 | 0.006935 |
| 3 1 1 1 | 5 14 1 4 | 5 95 | (-) 10157 | 0.006167 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.008279 |
| 3 1 1 1 | 4 14 4 4 | 49 95 | (-) 10201 | -0.009370 |
| 4 1 2 1 | 4 20 1 2 | 79 47 | (-) 5047 | 0.006582 |
| 4 1 2 1 | 2 12 1 4 | 77 93 | (-) 10013 | -0.007315 |
| 1 1 3 1 | 1 16 1 3 | 82 70 | (-) 7534 | 0.024940 |
| 1 1 3 1 | 3 16 1 3 | 84 70 | (-) 7536 | -0.022818 |
| 1 1 3 1 | 4 16 1 3 | 85 70 | (-) 7537 | -0.012700 |
| 1 1 3 1 | 5 16 1 3 | 86 70 | (-) 7538 | -0.013750 |
| 1 1 3 1 | 6 16 1 3 | 87 70 | (-) 7539 | -0.010275 |
| 1 1 3 1 | 7 16 1 3 | 88 70 | (-) 7540 | -0.013047 |
| 1 1 3 1 | 8 16 1 3 | 89 70 | (-) 7541 | 0.008266 |
| 1 1 3 1 | 9 19 1 3 | 90 73 | (-) 7866 | -0.006397 |
| 1 1 3 1 | 14 22 1 3 | 95 76 | (-) 8195 | -0.007499 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.027653 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | -0.013335 |
| 1 1 3 1 | 21 12 1 4 | 102 93 | (-) 10038 | 0.006692 |
| 1 1 3 1 | 22 13 1 4 | 103 94 | (+) 10147 | 0.014968 |
| 1 1 3 1 | 23 13 1 4 | 104 94 | (+) 10148 | -0.007202 |
| 1 1 3 1 | 23 13 1 4 | 104 94 | (-) 10148 | 0.011717 |
| 1 1 3 1 | 24 13 1 4 | 105 94 | (+) 10149 | -0.011719 |
| 1 1 3 1 | 24 13 1 4 | 105 94 | (-) 10149 | -0.009812 |
| 1 1 3 1 | 25 13 1 4 | 106 94 | (-) 10150 | 0.011610 |
| 1 1 3 1 | 26 13 1 4 | 107 94 | (+) 10151 | -0.008067 |
| 1 1 3 1 | 27 13 1 4 | 108 94 | (-) 10152 | -0.006140 |
| 4 2 1 1 | 1 4 5 3 | 25 34 | (-) 19825 | 0.020866 |
| 4 2 1 1 | 2 4 5 3 | 26 34 | (-) 19826 | 0.011610 |
| 4 2 1 1 | 1 8 1 3 | 1 38 | (-) 20041 | -0.007130 |
| 4 2 1 1 | 2 8 1 3 | 2 38 | (-) 20042 | -0.006167 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.013459 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.021469 |
| 4 2 1 1 | 2 11 1 4 | 2 56 | (-) 21122 | -0.012139 |
| 3 2 2 1 | 4 12 1 4 | 34 57 | (+) 21214 | -0.010356 |
| 3 2 2 1 | 5 12 1 4 | 35 57 | (+) 21215 | -0.006836 |
| 2 2 3 1 | 13 14 1 3 | 58 44 | (+) 20458 | 0.007435 |
| 2 2 3 1 | 13 14 1 3 | 58 44 | (-) 20458 | -0.012700 |
| 2 2 3 1 | 14 14 1 3 | 59 44 | (-) 20459 | -0.006699 |
| 2 2 3 1 | 1 10 1 4 | 46 55 | (+) 21106 | -0.024926 |
| 2 2 3 1 | 2 10 1 4 | 47 55 | (+) 21107 | -0.010645 |
| 2 2 3 1 | 3 10 1 4 | 48 55 | (+) 21108 | 0.014207 |
| 2 2 3 1 | 4 10 1 4 | 49 55 | (+) 21109 | 0.014087 |
| 2 2 3 1 | 4 12 1 4 | 49 57 | (-) 21229 | -0.007552 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.005974
*******************************************************************************
--------------------------
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 0.4235920664 11.5265264673
2 0.4470538801 12.1649548953
3 0.4698630548 12.7856241109
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.096712982380680
@@ 4 2 -124.073251168638691
@@ 4 3 -124.050441993961229
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5265 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.0060 %
Double Excitation Contribution : 51.9940 %
||T1||/||T2|| : 0.9609
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 | | 0.432211 |
| 2 3 | 2 1 | 47 | | 0.155927 |
| 3 2 | 1 1 | 31 | | 0.432211 |
| 3 2 | 2 1 | 32 | | 0.155927 |
| 4 1 | 1 5 | 25 | | 0.226202 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.582732 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.257751 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.257751 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9725
Printed all single excitations greater than 0.138573
Printed all double excitations greater than 0.144214
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7458 %
Double Excitation Contribution : 6.2542 %
||T1||/||T2|| : 3.8716
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 | | -0.640630 |
| 2 3 | 2 1 | 47 | | -0.228047 |
| 3 2 | 1 1 | 31 | | 0.640630 |
| 3 2 | 2 1 | 32 | | 0.228047 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.054604 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.054604 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.054604 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.054604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9679
Printed all single excitations greater than 0.193645
Printed all double excitations greater than 0.050017
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.7856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 53.0979 %
Double Excitation Contribution : 46.9021 %
||T1||/||T2|| : 1.0640
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 | | 0.450953 |
| 2 3 | 2 1 | 47 | | 0.158178 |
| 3 2 | 1 1 | 31 | | 0.450953 |
| 3 2 | 2 1 | 32 | | 0.158178 |
| 4 1 | 1 5 | 25 | | -0.258436 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.553535 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.239203 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.239203 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9718
Printed all single excitations greater than 0.145737
Printed all double excitations greater than 0.136970
*******************************************************************************
--------------------------
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 0.4172310048 11.3534331769
2 0.4333515323 11.7920950444
3 0.4653298994 12.6622706762
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.103074043951423
@@ 4 2 -124.086953516450578
@@ 4 3 -124.054975149416251
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3534 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 69.7221 %
Double Excitation Contribution (+/-): 0.7077 % / 29.5702 %
||T1||/||T2|| : 1.5175
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 | | -0.552414 |
| 2 3 | 2 1 | 47 | | -0.198325 |
| 3 2 | 1 1 | 31 | | 0.552414 |
| 3 2 | 2 1 | 32 | | 0.198325 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.438748 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.200542 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.200542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9808
Printed all single excitations greater than 0.166999
Printed all double excitations greater than 0.110051
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7921 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0286 %
Double Excitation Contribution (+/-): 0.4806 % / 1.4908 %
||T1||/||T2|| : 7.0516
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 | | 0.650856 |
| 2 3 | 2 1 | 47 | | 0.234883 |
| 3 2 | 1 1 | 31 | | 0.650856 |
| 3 2 | 2 1 | 32 | | 0.234883 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.006783 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.006783 |
| 4 2 2 1 | 2 1 1 5 | 77 61 | (-) 6557 | -0.006709 |
| 4 2 2 1 | 3 1 1 5 | 78 61 | (-) 6558 | 0.011087 |
| 4 2 2 1 | 4 1 1 5 | 79 61 | (-) 6559 | -0.014520 |
| 4 2 2 1 | 2 2 1 5 | 77 62 | (-) 6665 | -0.007227 |
| 4 2 2 1 | 4 2 1 5 | 79 62 | (-) 6667 | -0.007801 |
| 1 2 3 1 | 8 1 1 3 | 89 31 | (-) 3329 | 0.005813 |
| 1 2 3 1 | 23 1 1 3 | 104 31 | (-) 3344 | 0.005644 |
| 1 2 3 1 | 25 1 1 3 | 106 31 | (-) 3346 | -0.006162 |
| 1 2 3 1 | 22 1 1 5 | 103 61 | (-) 6583 | 0.015454 |
| 1 2 3 1 | 22 2 1 5 | 103 62 | (-) 6691 | 0.008058 |
| 3 1 1 2 | 1 1 5 1 | 61 76 | (-) 8161 | -0.015454 |
| 3 1 1 2 | 2 1 5 1 | 62 76 | (-) 8162 | -0.008058 |
| 3 1 1 2 | 1 2 3 1 | 31 77 | (-) 8239 | -0.005644 |
| 3 1 1 2 | 1 4 3 1 | 31 79 | (-) 8455 | 0.006162 |
| 3 1 1 2 | 1 8 5 1 | 61 83 | (-) 8917 | 0.006709 |
| 3 1 1 2 | 2 8 5 1 | 62 83 | (-) 8918 | 0.007227 |
| 3 1 1 2 | 1 9 5 1 | 61 84 | (-) 9025 | -0.011087 |
| 3 1 1 2 | 1 10 5 1 | 61 85 | (-) 9133 | -0.014520 |
| 3 1 1 2 | 2 10 5 1 | 62 85 | (-) 9134 | -0.007801 |
| 3 1 1 2 | 1 20 3 1 | 31 95 | (-) 10183 | 0.005813 |
| 4 1 1 1 | 4 15 3 3 | 16 69 | (-) 15760 | 0.007009 |
| 4 1 1 1 | 1 3 5 4 | 25 84 | (-) 16669 | 0.006490 |
| 4 1 1 1 | 5 3 5 4 | 29 84 | (-) 16673 | -0.008339 |
| 4 1 1 1 | 6 3 5 4 | 30 84 | (-) 16674 | -0.007010 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (+) 16723 | 0.020552 |
| 4 1 1 1 | 1 4 4 4 | 19 85 | (-) 16723 | -0.020502 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (+) 16725 | -0.021278 |
| 4 1 1 1 | 3 4 4 4 | 21 85 | (-) 16725 | 0.015646 |
| 4 1 1 1 | 4 4 4 4 | 22 85 | (-) 16726 | 0.010583 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (+) 16727 | -0.007872 |
| 4 1 1 1 | 5 4 4 4 | 23 85 | (-) 16727 | 0.011369 |
| 4 1 1 1 | 6 4 4 4 | 24 85 | (+) 16728 | -0.005657 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (+) 16729 | -0.006509 |
| 4 1 1 1 | 1 4 5 4 | 25 85 | (-) 16729 | 0.008859 |
| 4 1 1 1 | 1 5 1 4 | 1 86 | (-) 16765 | 0.021273 |
| 4 1 1 1 | 2 5 1 4 | 2 86 | (-) 16766 | 0.009582 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (+) 16767 | 0.009770 |
| 4 1 1 1 | 3 5 1 4 | 3 86 | (-) 16767 | -0.013222 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (+) 16768 | 0.010935 |
| 4 1 1 1 | 4 5 1 4 | 4 86 | (-) 16768 | -0.013346 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (+) 16888 | 0.011217 |
| 4 1 1 1 | 4 7 1 4 | 4 88 | (-) 16888 | -0.013477 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (+) 16889 | -0.005690 |
| 4 1 1 1 | 5 7 1 4 | 5 88 | (-) 16889 | 0.011696 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (+) 16890 | -0.009167 |
| 4 1 1 1 | 6 7 1 4 | 6 88 | (-) 16890 | 0.006277 |
| 4 1 1 1 | 2 7 2 4 | 8 88 | (-) 16892 | 0.008256 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (+) 19173 | -0.010404 |
| 4 1 1 1 | 3 18 2 5 | 9 126 | (-) 19173 | 0.014308 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (+) 19177 | -0.007193 |
| 4 1 1 1 | 1 18 3 5 | 13 126 | (-) 19177 | 0.009365 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (+) 19178 | 0.009789 |
| 4 1 1 1 | 2 18 3 5 | 14 126 | (-) 19178 | -0.011984 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | (-) 19225 | 0.021273 |
| 4 1 1 1 | 2 19 1 5 | 2 127 | (-) 19226 | 0.009582 |
| 4 1 1 1 | 3 19 1 5 | 3 127 | (-) 19227 | -0.013222 |
| 4 1 1 1 | 4 19 1 5 | 4 127 | (-) 19228 | -0.013346 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.026561 |
| 4 1 1 1 | 5 19 3 5 | 17 127 | (-) 19241 | 0.010910 |
| 4 1 1 1 | 6 19 3 5 | 18 127 | (-) 19242 | -0.016286 |
| 4 1 1 1 | 1 19 4 5 | 19 127 | (-) 19243 | -0.018259 |
| 4 1 1 1 | 4 19 4 5 | 22 127 | (-) 19246 | 0.006152 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (+) 19363 | 0.011217 |
| 4 1 1 1 | 1 21 4 5 | 19 129 | (-) 19363 | -0.013477 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (+) 19364 | -0.005690 |
| 4 1 1 1 | 2 21 4 5 | 20 129 | (-) 19364 | 0.011696 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (+) 19365 | -0.009167 |
| 4 1 1 1 | 3 21 4 5 | 21 129 | (-) 19365 | 0.006277 |
| 4 1 1 1 | 5 21 4 5 | 23 129 | (-) 19367 | 0.008256 |
| 4 1 1 1 | 1 22 1 5 | 1 130 | (-) 19405 | 0.009520 |
| 4 1 1 1 | 3 22 1 5 | 3 130 | (-) 19407 | -0.005837 |
| 4 1 1 1 | 4 27 3 5 | 16 135 | (+) 19720 | -0.010935 |
| 3 1 2 1 | 1 15 1 3 | 31 69 | (-) 15775 | 0.007009 |
| 3 1 2 1 | 9 6 1 4 | 39 87 | (-) 16863 | 0.006104 |
| 3 1 2 1 | 14 6 1 4 | 44 87 | (-) 16868 | -0.005794 |
| 3 1 2 1 | 1 7 1 4 | 31 88 | (-) 16915 | 0.009520 |
| 3 1 2 1 | 3 7 1 4 | 33 88 | (-) 16917 | -0.005837 |
| 3 1 2 1 | 10 17 1 5 | 40 125 | (-) 19144 | 0.006490 |
| 3 1 2 1 | 14 17 1 5 | 44 125 | (-) 19148 | -0.008339 |
| 3 1 2 1 | 15 17 1 5 | 45 125 | (-) 19149 | -0.007010 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (+) 19198 | 0.020552 |
| 3 1 2 1 | 4 18 1 5 | 34 126 | (-) 19198 | -0.020502 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (+) 19200 | -0.021278 |
| 3 1 2 1 | 6 18 1 5 | 36 126 | (-) 19200 | 0.015646 |
| 3 1 2 1 | 7 18 1 5 | 37 126 | (-) 19201 | -0.010583 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (+) 19202 | -0.007872 |
| 3 1 2 1 | 8 18 1 5 | 38 126 | (-) 19202 | 0.011369 |
| 3 1 2 1 | 9 18 1 5 | 39 126 | (+) 19203 | -0.005657 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (+) 19204 | -0.006509 |
| 3 1 2 1 | 10 18 1 5 | 40 126 | (-) 19204 | 0.008859 |
| 3 1 2 1 | 1 24 1 5 | 31 132 | (+) 19555 | -0.009770 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (+) 16698 | -0.010404 |
| 2 1 3 1 | 9 3 1 4 | 54 84 | (-) 16698 | 0.014308 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (+) 16702 | -0.007193 |
| 2 1 3 1 | 13 3 1 4 | 58 84 | (-) 16702 | 0.009365 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (+) 16703 | 0.009789 |
| 2 1 3 1 | 14 3 1 4 | 59 84 | (-) 16703 | -0.011984 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.026561 |
| 2 1 3 1 | 2 4 1 4 | 47 85 | (-) 16751 | 0.010910 |
| 2 1 3 1 | 3 4 1 4 | 48 85 | (-) 16752 | -0.016286 |
| 2 1 3 1 | 4 4 1 4 | 49 85 | (-) 16753 | -0.018259 |
| 2 1 3 1 | 7 4 1 4 | 52 85 | (-) 16756 | 0.006152 |
| 2 1 3 1 | 1 7 1 4 | 46 88 | (-) 16930 | 0.008346 |
| 2 1 3 1 | 2 7 1 4 | 47 88 | (-) 16931 | 0.006059 |
| 2 1 3 1 | 9 20 1 5 | 54 128 | (-) 19338 | 0.006104 |
| 2 1 3 1 | 14 20 1 5 | 59 128 | (-) 19343 | -0.005794 |
| 2 1 3 1 | 1 21 1 5 | 46 129 | (-) 19390 | 0.008346 |
| 2 1 3 1 | 2 21 1 5 | 47 129 | (-) 19391 | 0.006059 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9861
Printed all single excitations greater than 0.198019
Printed all double excitations greater than 0.005616
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6623 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.0145 %
Double Excitation Contribution (+/-): 0.5256 % / 16.4599 %
||T1||/||T2|| : 2.2107
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 | | -0.602802 |
| 2 3 | 2 1 | 47 | | -0.212419 |
| 3 2 | 1 1 | 31 | | 0.602802 |
| 3 2 | 2 1 | 32 | | 0.212419 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.319812 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.143964 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.143964 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9802
Printed all single excitations greater than 0.182225
Printed all double excitations greater than 0.082427
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 : -124.5203050487871081
Iter. 1: Coupled cluster CC3 energy : -124.5325603625804405
Iter. 2: Coupled cluster CC3 energy : -124.5321318240957424
Iter. 3: Coupled cluster CC3 energy : -124.5327047339298900
Iter. 4: Coupled cluster CC3 energy : -124.5328737219880111
Iter. 5: Coupled cluster CC3 energy : -124.5328547720004195
Iter. 6: Coupled cluster CC3 energy : -124.5328529123205641
Iter. 7: Coupled cluster CC3 energy : -124.5328541005119831
Iter. 8: Coupled cluster CC3 energy : -124.5328537161450697
Iter. 9: Coupled cluster CC3 energy : -124.5328537267413651
Iter. 10: Coupled cluster CC3 energy : -124.5328537224694543
CC3 energy converged to within 0.10D-07 is -124.532853722469
Final 2-norm of the CC vector function: 7.55920074D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.5203050488
Total CC3 energy: -124.5328537225
+--------------------------------------------+
! 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= 0.423593
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3511557951 9.5554352568
2 0.4005252855 10.8988474305
3 0.4032142888 10.9720189314
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.181697927413524
@@ 1 2 -124.132328436935850
@@ 1 3 -124.129639433674271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5554 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1906 %
Double Excitation Contribution : 5.8094 %
||T1||/||T2|| : 4.0266
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 | | 0.933211 |
| 1 1 | 2 5 | 110 | | 0.209837 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091262 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065567 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078509 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057213 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.053000 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.058215 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.053000 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.058215 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194104
Printed all double excitations greater than 0.048205
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7459 %
Double Excitation Contribution : 66.2541 %
||T1||/||T2|| : 0.7137
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 | | 0.279700 |
| 2 2 | 1 1 | 136 | | 0.333436 |
| 2 2 | 2 1 | 137 | | 0.123835 |
| 3 3 | 1 1 | 151 | | -0.333436 |
| 3 3 | 2 1 | 152 | | -0.123835 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.417940 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.362637 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.417940 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.362637 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116183
Printed all double excitations greater than 0.162793
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6366 %
Double Excitation Contribution : 13.3634 %
||T1||/||T2|| : 2.5462
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 | | -0.189539 |
| 1 1 | 2 5 | 110 | | 0.891687 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.101300 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.104930 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.181257 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.104930 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.181257 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.186158
Printed all double excitations greater than 0.073112
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= 0.403214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351257 9.558199
2 0.400721 10.904187
3 0.403278 10.973745
Converged root to diff. -0.000063 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.129575994629320
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2009 %
Double Excitation Contribution : 5.7991 %
||T1||/||T2|| : 4.0304
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 | | 0.933214 |
| 1 1 | 2 5 | 110 | | 0.210021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091188 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065530 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078496 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057188 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052885 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.058107 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052885 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.058107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8649 %
Double Excitation Contribution : 66.1351 %
||T1||/||T2|| : 0.7156
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 | | 0.279727 |
| 2 2 | 1 1 | 136 | | 0.334209 |
| 2 2 | 2 1 | 137 | | 0.124108 |
| 3 3 | 1 1 | 151 | | -0.334209 |
| 3 3 | 2 1 | 152 | | -0.124108 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.417494 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.362366 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.417494 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.362366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116387
Printed all double excitations greater than 0.162647
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.6612 %
Double Excitation Contribution : 13.3388 %
||T1||/||T2|| : 2.5489
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 | | -0.189942 |
| 1 1 | 2 5 | 110 | | 0.891711 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 110 110 | 6105 | 0.101266 |
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | -0.104738 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | -0.181104 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.104738 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.181104 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9639
Printed all single excitations greater than 0.186184
Printed all double excitations greater than 0.073045
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= 0.400721
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351267 9.558463
2 0.400739 10.904669
Converged root to diff. -0.000018 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.132114494000291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5585 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2009 %
Double Excitation Contribution : 5.7991 %
||T1||/||T2|| : 4.0304
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 | | 0.933214 |
| 1 1 | 2 5 | 110 | | 0.210021 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091188 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065530 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078496 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057188 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052885 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.058107 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052885 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.058107 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194114
Printed all double excitations greater than 0.048163
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.9047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.8649 %
Double Excitation Contribution : 66.1351 %
||T1||/||T2|| : 0.7156
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 | | 0.279727 |
| 2 2 | 1 1 | 136 | | 0.334209 |
| 2 2 | 2 1 | 137 | | 0.124108 |
| 3 3 | 1 1 | 151 | | -0.334209 |
| 3 3 | 2 1 | 152 | | -0.124108 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 61 61 | 15586 | 0.417494 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | 15647 | 0.362366 |
| 3 3 1 1 | 1 1 5 5 | 61 61 | 21472 | -0.417494 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | 21533 | -0.362366 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9714
Printed all single excitations greater than 0.116387
Printed all double excitations greater than 0.162647
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351267
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351506 9.564977
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.351506
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.351506 9.564953
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.181348149239923
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2274 %
Double Excitation Contribution : 5.7726 %
||T1||/||T2|| : 4.0402
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 | | 0.933292 |
| 1 1 | 2 5 | 110 | | 0.210179 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 109 109 | 5995 | -0.091050 |
| 1 1 1 1 | 2 1 5 5 | 110 109 | 6104 | 0.065488 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | 6214 | 0.078481 |
| 1 1 1 1 | 5 1 5 5 | 113 109 | 6437 | 0.057144 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | 9289 | 0.052534 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | 9425 | 0.057808 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | 11434 | 0.052534 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | 11585 | 0.057808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.194142
Printed all double excitations greater than 0.048053
--------------------------
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= 0.417883
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3134267343 8.5287752899
2 0.3665038889 9.9730781342
3 0.4154970001 11.3062485091
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.219426988127154
@@ 1 2 -124.166349833610170
@@ 1 3 -124.117356722323521
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7443 %
Double Excitation Contribution (+/-): 0.2341 % / 1.0216 %
||T1||/||T2|| : 8.8677
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 | | 0.950277 |
| 1 1 | 3 5 | 111 | | -0.275040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035153 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039142 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023421 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.025223 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023421 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.025223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9731 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1202 %
Double Excitation Contribution (+/-): 0.0961 % / 0.7837 %
||T1||/||T2|| : 10.6141
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 | | 0.979586 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032432 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026723 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020437 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.031020 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.031020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3062 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1734 %
Double Excitation Contribution (+/-): 1.2695 % / 1.5572 %
||T1||/||T2|| : 5.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.640689 |
| 2 2 | 2 1 | 137 | | 0.239060 |
| 3 3 | 1 1 | 151 | | 0.640725 |
| 3 3 | 2 1 | 152 | | 0.239074 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.060853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033625
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= 0.415497
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313434 8.528971
2 0.366507 9.973152
3 0.415486 11.305949
Converged root to diff. 0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.117367729932909
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7443 %
Double Excitation Contribution (+/-): 0.2341 % / 1.0216 %
||T1||/||T2|| : 8.8677
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 | | 0.950277 |
| 1 1 | 3 5 | 111 | | -0.275040 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035152 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039142 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023420 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.025223 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023420 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.025223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198740
Printed all double excitations greater than 0.022412
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9732 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1202 %
Double Excitation Contribution (+/-): 0.0961 % / 0.7837 %
||T1||/||T2|| : 10.6141
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 | | 0.979584 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032432 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026723 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020436 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.031020 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.031020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199118
Printed all double excitations greater than 0.018760
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.3059 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1734 %
Double Excitation Contribution (+/-): 1.2695 % / 1.5572 %
||T1||/||T2|| : 5.8632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 136 | | 0.640688 |
| 2 2 | 2 1 | 137 | | 0.239060 |
| 3 3 | 1 1 | 151 | | 0.640724 |
| 3 3 | 2 1 | 152 | | 0.239073 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 151 136 | (+) 11461 | -0.060853 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.197153
Printed all double excitations greater than 0.033625
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= 0.366507
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313652 8.534895
2 0.366599 9.975658
Converged root to diff. -0.000092 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.166255038971073
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7506 %
Double Excitation Contribution (+/-): 0.2326 % / 1.0168 %
||T1||/||T2|| : 8.8903
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 | | 0.950275 |
| 1 1 | 3 5 | 111 | | -0.275165 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035104 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039120 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023283 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.025105 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023283 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.025105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198747
Printed all double excitations greater than 0.022355
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.9757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1230 %
Double Excitation Contribution (+/-): 0.0956 % / 0.7814 %
||T1||/||T2|| : 10.6314
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 | | 0.979594 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.032407 |
| 1 1 1 1 | 3 2 5 5 | 111 110 | (-) 6215 | 0.026728 |
| 1 1 1 1 | 5 2 5 5 | 113 110 | (-) 6438 | 0.020424 |
| 2 2 1 1 | 2 1 5 5 | 62 61 | (-) 15647 | 0.030990 |
| 3 3 1 1 | 2 1 5 5 | 62 61 | (-) 21533 | 0.030990 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9817
Printed all single excitations greater than 0.199121
Printed all double excitations greater than 0.018729
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313871 8.540871
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313871
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313871 8.540854
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.218983091836009
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7570 %
Double Excitation Contribution (+/-): 0.2312 % / 1.0119 %
||T1||/||T2|| : 8.9133
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 | | 0.950246 |
| 1 1 | 3 5 | 111 | | -0.275366 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 110 109 | (-) 6104 | 0.035071 |
| 1 1 1 1 | 3 1 5 5 | 111 109 | (-) 6214 | 0.039096 |
| 2 1 2 1 | 1 1 1 5 | 136 109 | (-) 9289 | 0.023134 |
| 2 1 2 1 | 2 1 1 5 | 137 109 | (-) 9425 | 0.024981 |
| 3 1 3 1 | 1 1 1 5 | 151 109 | (-) 11434 | 0.023134 |
| 3 1 3 1 | 2 1 1 5 | 152 109 | (-) 11585 | 0.024981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.198753
Printed all double excitations greater than 0.022298
*******************************************************************************
--------------------------
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= 0.555285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373261600 6.4579733227
2 0.4292710616 11.6810597863
3 0.5420150885 14.7489808219
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.295527562472671
@@ 2 2 -124.103582660908700
@@ 2 3 -123.990838633926671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0795 %
Double Excitation Contribution : 5.9205 %
||T1||/||T2|| : 3.9863
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 | | 0.929793 |
| 2 1 | 2 5 | 62 | | 0.242392 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094140 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109887 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052097 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064177 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1629 %
Double Excitation Contribution : 10.8371 %
||T1||/||T2|| : 2.8684
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 | | -0.237433 |
| 2 1 | 2 5 | 62 | | 0.900624 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084646 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243649 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.188852
Printed all double excitations greater than 0.065839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5803 %
Double Excitation Contribution : 21.4197 %
||T1||/||T2|| : 1.9154
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 | | -0.212701 |
| 2 1 | 1 4 | 46 | | -0.797653 |
| 2 1 | 2 4 | 47 | | -0.277939 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160281 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113777 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107308 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.209814 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.110857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.177291
Printed all double excitations greater than 0.092563
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= 0.542015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237366 6.459053
2 0.429314 11.682215
3 0.542119 14.751797
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= 0.542119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237366 6.459045
2 0.429313 11.682208
3 0.542118 14.751780
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.990735769594920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0834 %
Double Excitation Contribution : 5.9166 %
||T1||/||T2|| : 3.9877
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 | | 0.929795 |
| 2 1 | 2 5 | 62 | | 0.242447 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094095 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109869 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052090 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064172 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1710 %
Double Excitation Contribution : 10.8290 %
||T1||/||T2|| : 2.8696
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 | | -0.237534 |
| 2 1 | 2 5 | 62 | | 0.900645 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084570 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243595 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.188861
Printed all double excitations greater than 0.065815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6882 %
Double Excitation Contribution : 21.3118 %
||T1||/||T2|| : 1.9215
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 | | -0.213064 |
| 2 1 | 1 4 | 46 | | -0.798206 |
| 2 1 | 2 4 | 47 | | -0.278054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160097 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.113174 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107162 |
| 1 1 2 1 | 25 12 1 4 | 100 93 | 10036 | 0.208855 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | 22741 | 0.110379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.177413
Printed all double excitations greater than 0.092329
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= 0.429313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237683 6.467687
2 0.429652 11.691427
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= 0.429652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237682 6.467665
2 0.429651 11.691404
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.103202522699419
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1180 %
Double Excitation Contribution : 5.8820 %
||T1||/||T2|| : 4.0001
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 | | 0.929827 |
| 2 1 | 2 5 | 62 | | 0.242936 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093738 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109697 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052035 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064106 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2676 %
Double Excitation Contribution : 10.7324 %
||T1||/||T2|| : 2.8840
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 | | -0.238376 |
| 2 1 | 2 5 | 62 | | 0.900974 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084184 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242597 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188963
Printed all double excitations greater than 0.065521
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238158 6.480618
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238157 6.480592
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 1 -124.294696348533108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1700 %
Double Excitation Contribution : 5.8300 %
||T1||/||T2|| : 4.0190
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 | | 0.929896 |
| 2 1 | 2 5 | 62 | | 0.243615 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093196 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109446 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.051882 |
| 1 1 2 1 | 1 12 1 4 | 76 93 | 10012 | 0.064013 |
| 4 3 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048291
*******************************************************************************
--------------------------
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= 0.530426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345302808 3.6607551594
2 0.4195900036 11.4176247980
3 0.5201706960 14.1545646642
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.398323441646340
@@ 2 2 -124.113263718890451
@@ 2 3 -124.012683026449224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3848 %
Double Excitation Contribution (+/-): 0.0873 % / 0.5278 %
||T1||/||T2|| : 12.7106
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 | | 0.911103 |
| 2 1 | 2 5 | 62 | | 0.397970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026817 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018450 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6551 %
Double Excitation Contribution (+/-): 0.1635 % / 1.1814 %
||T1||/||T2|| : 8.5648
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 | | -0.388994 |
| 2 1 | 2 5 | 62 | | 0.906666 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024027 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045479 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038591 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037344 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.036926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3073 %
Double Excitation Contribution (+/-): 1.8707 % / 5.8220 %
||T1||/||T2|| : 3.4640
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 | | -0.881102 |
| 2 1 | 2 4 | 47 | | -0.355214 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.088545 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.104628 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.122406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192153
Printed all double excitations greater than 0.055471
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= 0.520171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134544 3.661139
2 0.419610 11.418174
3 0.520266 14.157155
Converged root to diff. -0.000095 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.012587827764136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3851 %
Double Excitation Contribution (+/-): 0.0873 % / 0.5277 %
||T1||/||T2|| : 12.7129
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 | | 0.911093 |
| 2 1 | 2 5 | 62 | | 0.397995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026815 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018449 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6553 %
Double Excitation Contribution (+/-): 0.1635 % / 1.1812 %
||T1||/||T2|| : 8.5655
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 | | -0.389049 |
| 2 1 | 2 5 | 62 | | 0.906642 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.024013 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038593 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037345 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.036923 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4284 %
Double Excitation Contribution (+/-): 1.8393 % / 5.7323 %
||T1||/||T2|| : 3.4939
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 | | -0.881672 |
| 2 1 | 2 4 | 47 | | -0.355454 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 13 1 4 | 7 94 | (+) 10051 | 0.087271 |
| 2 1 1 1 | 7 13 1 4 | 7 94 | (-) 10051 | -0.103494 |
| 4 1 1 3 | 1 2 1 1 | 1 83 | (-) 22741 | -0.120714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192279
Printed all double excitations greater than 0.055033
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= 0.419610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134702 3.665425
2 0.419926 11.426764
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= 0.419926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134702 3.665416
2 0.419925 11.426749
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.112928401768258
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3891 %
Double Excitation Contribution (+/-): 0.0866 % / 0.5243 %
||T1||/||T2|| : 12.7552
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 | | 0.910982 |
| 2 1 | 2 5 | 62 | | 0.398282 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026737 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018423 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6698 %
Double Excitation Contribution (+/-): 0.1608 % / 1.1695 %
||T1||/||T2|| : 8.6125
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 | | -0.389658 |
| 2 1 | 2 5 | 62 | | 0.906440 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.023625 |
| 2 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045387 |
| 2 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038574 |
| 2 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037321 |
| 1 1 2 1 | 26 12 1 4 | 101 93 | (-) 10037 | 0.036416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023067
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135081 3.675742
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135081 3.675734
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 -124.397772993657483
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.0850 % / 0.5158 %
||T1||/||T2|| : 12.8625
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 | | 0.910724 |
| 2 1 | 2 5 | 62 | | 0.398953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026521 |
| 2 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018367 |
| 2 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015502
*******************************************************************************
--------------------------
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= 0.555285
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2373261600 6.4579733227
2 0.4292710616 11.6810597863
3 0.5420150885 14.7489808219
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.295527562472657
@@ 3 2 -124.103582660908685
@@ 3 3 -123.990838633926671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4580 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0795 %
Double Excitation Contribution : 5.9205 %
||T1||/||T2|| : 3.9863
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 | | 0.929793 |
| 3 1 | 2 5 | 62 | | 0.242392 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094140 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109887 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052097 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064177 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064177 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193989
Printed all double excitations greater than 0.048664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6811 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1629 %
Double Excitation Contribution : 10.8371 %
||T1||/||T2|| : 2.8684
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 | | -0.237433 |
| 3 1 | 2 5 | 62 | | 0.900624 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084646 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243649 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077278 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.188852
Printed all double excitations greater than 0.065839
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7490 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.5803 %
Double Excitation Contribution : 21.4197 %
||T1||/||T2|| : 1.9154
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 | | -0.212701 |
| 3 1 | 1 4 | 46 | | -0.797653 |
| 3 1 | 2 4 | 47 | | -0.277939 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160281 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.209814 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107308 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.113777 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.110857 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9302
Printed all single excitations greater than 0.177291
Printed all double excitations greater than 0.092563
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= 0.542015
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237366 6.459053
2 0.429314 11.682215
3 0.542119 14.751797
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= 0.542119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237366 6.459045
2 0.429313 11.682208
3 0.542118 14.751780
Converged root to diff. 0.000001 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.990735769594920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4590 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0834 %
Double Excitation Contribution : 5.9166 %
||T1||/||T2|| : 3.9877
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 | | 0.929795 |
| 3 1 | 2 5 | 62 | | 0.242447 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.094095 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109869 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052090 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064172 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9773
Printed all single excitations greater than 0.193993
Printed all double excitations greater than 0.048648
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1710 %
Double Excitation Contribution : 10.8290 %
||T1||/||T2|| : 2.8696
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 | | -0.237534 |
| 3 1 | 2 5 | 62 | | 0.900645 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084570 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.243595 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.188861
Printed all double excitations greater than 0.065815
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.7518 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 78.6882 %
Double Excitation Contribution : 21.3118 %
||T1||/||T2|| : 1.9215
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 | | -0.213064 |
| 3 1 | 1 4 | 46 | | -0.798206 |
| 3 1 | 2 4 | 47 | | -0.278054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.160097 |
| 3 1 1 1 | 7 13 1 4 | 7 94 | 10051 | 0.208855 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | 10174 | -0.107162 |
| 1 1 3 1 | 19 12 1 4 | 100 93 | 10036 | 0.113174 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | 21121 | 0.110379 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9304
Printed all single excitations greater than 0.177413
Printed all double excitations greater than 0.092329
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= 0.429313
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237683 6.467687
2 0.429652 11.691427
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= 0.429652
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.237682 6.467665
2 0.429651 11.691404
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.103202522699405
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1180 %
Double Excitation Contribution : 5.8820 %
||T1||/||T2|| : 4.0001
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 | | 0.929827 |
| 3 1 | 2 5 | 62 | | 0.242936 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093738 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109697 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.052035 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064106 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064106 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.194029
Printed all double excitations greater than 0.048506
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6914 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.2676 %
Double Excitation Contribution : 10.7324 %
||T1||/||T2|| : 2.8840
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 | | -0.238376 |
| 3 1 | 2 5 | 62 | | 0.900974 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | 0.084184 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | 10010 | -0.242597 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | 10176 | 0.077201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9698
Printed all single excitations greater than 0.188963
Printed all double excitations greater than 0.065521
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.237682
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238158 6.480618
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.238158
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.238157 6.480592
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 1 -124.294696348533108
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.4806 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.1700 %
Double Excitation Contribution : 5.8300 %
||T1||/||T2|| : 4.0190
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 | | 0.929896 |
| 3 1 | 2 5 | 62 | | 0.243615 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | 10009 | -0.093196 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | 10011 | 0.109446 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | 10175 | -0.051882 |
| 4 1 2 1 | 1 12 1 4 | 76 93 | 10012 | -0.064013 |
| 4 2 1 1 | 1 15 3 3 | 13 45 | 20473 | 0.064013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9776
Printed all single excitations greater than 0.194082
Printed all double excitations greater than 0.048291
*******************************************************************************
--------------------------
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= 0.530426
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1345302808 3.6607551594
2 0.4195900036 11.4176247980
3 0.5201706960 14.1545646642
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.398323441646326
@@ 3 2 -124.113263718890437
@@ 3 3 -124.012683026449224
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6608 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3848 %
Double Excitation Contribution (+/-): 0.0873 % / 0.5278 %
||T1||/||T2|| : 12.7106
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 | | 0.911103 |
| 3 1 | 2 5 | 62 | | 0.397970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026817 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018450 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4176 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6551 %
Double Excitation Contribution (+/-): 0.1635 % / 1.1814 %
||T1||/||T2|| : 8.5648
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 | | -0.388994 |
| 3 1 | 2 5 | 62 | | 0.906666 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.036926 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045479 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038591 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037344 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024027 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023194
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1546 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.3073 %
Double Excitation Contribution (+/-): 1.8707 % / 5.8220 %
||T1||/||T2|| : 3.4640
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 | | -0.881102 |
| 3 1 | 2 4 | 47 | | -0.355214 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.104628 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.088545 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.122406 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9676
Printed all single excitations greater than 0.192153
Printed all double excitations greater than 0.055471
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= 0.520171
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134544 3.661139
2 0.419610 11.418174
3 0.520266 14.157155
Converged root to diff. -0.000095 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.012587827764122
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6611 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3851 %
Double Excitation Contribution (+/-): 0.0873 % / 0.5277 %
||T1||/||T2|| : 12.7129
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 | | 0.911093 |
| 3 1 | 2 5 | 62 | | 0.397995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026815 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018449 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9950
Printed all single excitations greater than 0.199384
Printed all double excitations greater than 0.015684
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4182 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6553 %
Double Excitation Contribution (+/-): 0.1635 % / 1.1812 %
||T1||/||T2|| : 8.5655
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 | | -0.389049 |
| 3 1 | 2 5 | 62 | | 0.906642 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.036923 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045486 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038593 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037345 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.024013 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198651
Printed all double excitations greater than 0.023192
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1572 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.4284 %
Double Excitation Contribution (+/-): 1.8393 % / 5.7323 %
||T1||/||T2|| : 3.4939
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 | | -0.881672 |
| 3 1 | 2 4 | 47 | | -0.355454 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 19 12 1 4 | 100 93 | (-) 10036 | -0.103494 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (+) 21121 | -0.087271 |
| 4 2 1 1 | 1 11 1 4 | 1 56 | (-) 21121 | -0.120714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.192279
Printed all double excitations greater than 0.055033
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= 0.419610
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134702 3.665425
2 0.419926 11.426764
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= 0.419926
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.134702 3.665416
2 0.419925 11.426749
Converged root to diff. 0.000001 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.112928401768244
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6654 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3891 %
Double Excitation Contribution (+/-): 0.0866 % / 0.5243 %
||T1||/||T2|| : 12.7552
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 | | 0.910982 |
| 3 1 | 2 5 | 62 | | 0.398282 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026737 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018423 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023715 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199388
Printed all double excitations greater than 0.015632
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.4267 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6698 %
Double Excitation Contribution (+/-): 0.1608 % / 1.1695 %
||T1||/||T2|| : 8.6125
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 | | -0.389658 |
| 3 1 | 2 5 | 62 | | 0.906440 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 8 13 1 4 | 8 94 | (-) 10052 | 0.036416 |
| 3 1 1 1 | 7 14 2 4 | 22 95 | (-) 10174 | 0.045387 |
| 3 1 1 1 | 8 14 2 4 | 23 95 | (-) 10175 | -0.038574 |
| 3 1 1 1 | 9 14 2 4 | 24 95 | (-) 10176 | -0.037321 |
| 1 1 3 1 | 20 12 1 4 | 101 93 | (-) 10037 | 0.023625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198665
Printed all double excitations greater than 0.023067
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.134702
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135081 3.675742
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.135081
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.135081 3.675734
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 -124.397772993657469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.6757 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3992 %
Double Excitation Contribution (+/-): 0.0850 % / 0.5158 %
||T1||/||T2|| : 12.8625
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 | | 0.910724 |
| 3 1 | 2 5 | 62 | | 0.398953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 13 12 5 4 | 73 93 | (-) 10009 | 0.026521 |
| 3 1 1 1 | 14 12 5 4 | 74 93 | (-) 10010 | -0.018367 |
| 3 1 1 1 | 15 12 5 4 | 75 93 | (-) 10011 | -0.023616 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9951
Printed all single excitations greater than 0.199398
Printed all double excitations greater than 0.015502
*******************************************************************************
--------------------------
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= 0.469863
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4000676946 10.8863957464
2 0.4411171226 12.0034075036
3 0.4531735901 12.3314806729
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.132786027917618
@@ 4 2 -124.091736599908330
@@ 4 3 -124.079680132409550
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8864 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6004 %
Double Excitation Contribution : 75.3996 %
||T1||/||T2|| : 0.5712
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 | | 0.284309 |
| 2 3 | 2 1 | 47 | | 0.105630 |
| 3 2 | 1 1 | 31 | | 0.284309 |
| 3 2 | 2 1 | 32 | | 0.105630 |
| 4 1 | 1 5 | 25 | | 0.239760 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.718451 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.311484 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.311484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.099198
Printed all double excitations greater than 0.173666
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2692 %
Double Excitation Contribution : 9.7308 %
||T1||/||T2|| : 3.0458
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 | | -0.626470 |
| 2 3 | 2 1 | 47 | | -0.230153 |
| 3 2 | 1 1 | 31 | | 0.626470 |
| 3 2 | 2 1 | 32 | | 0.230153 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077771 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.077771 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077771 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077771 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9566
Printed all single excitations greater than 0.190020
Printed all double excitations greater than 0.062388
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.2233 %
Double Excitation Contribution : 27.7767 %
||T1||/||T2|| : 1.6125
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 | | 0.552092 |
| 2 3 | 2 1 | 47 | | 0.202203 |
| 3 2 | 1 1 | 31 | | 0.552092 |
| 3 2 | 2 1 | 32 | | 0.202203 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.372709 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.156680 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.156680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9378
Printed all single excitations greater than 0.169969
Printed all double excitations greater than 0.105407
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= 0.453174
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400234 10.890930
2 0.441164 12.004674
3 0.453251 12.333591
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 -124.079602562159124
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8909 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.6869 %
Double Excitation Contribution : 75.3131 %
||T1||/||T2|| : 0.5725
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 | | 0.284951 |
| 2 3 | 2 1 | 47 | | 0.105862 |
| 3 2 | 1 1 | 31 | | 0.284951 |
| 3 2 | 2 1 | 32 | | 0.105862 |
| 4 1 | 1 5 | 25 | | 0.239822 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.717974 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.311350 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.311350 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.099372
Printed all double excitations greater than 0.173566
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2979 %
Double Excitation Contribution : 9.7021 %
||T1||/||T2|| : 3.0507
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 46 | | -0.626577 |
| 2 3 | 2 1 | 47 | | -0.230170 |
| 3 2 | 1 1 | 31 | | 0.626577 |
| 3 2 | 2 1 | 32 | | 0.230170 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077558 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.077558 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077558 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190050
Printed all double excitations greater than 0.062296
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3336 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1791 %
Double Excitation Contribution : 27.8209 %
||T1||/||T2|| : 1.6107
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 | | 0.551879 |
| 2 3 | 2 1 | 47 | | 0.202091 |
| 3 2 | 1 1 | 31 | | 0.551879 |
| 3 2 | 2 1 | 32 | | 0.202091 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | -0.373456 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | -0.157033 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | -0.157033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9379
Printed all single excitations greater than 0.169917
Printed all double excitations greater than 0.105491
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= 0.441164
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400355 10.894212
2 0.441199 12.005640
Converged root to diff. -0.000036 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.091654548803078
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8942 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7222 %
Double Excitation Contribution : 75.2778 %
||T1||/||T2|| : 0.5731
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 | | 0.285170 |
| 2 3 | 2 1 | 47 | | 0.105920 |
| 3 2 | 1 1 | 31 | | 0.285170 |
| 3 2 | 2 1 | 32 | | 0.105920 |
| 4 1 | 1 5 | 25 | | 0.239977 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.717780 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.311329 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.311329 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.099443
Printed all double excitations greater than 0.173526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.3203 %
Double Excitation Contribution : 9.6797 %
||T1||/||T2|| : 3.0546
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 | | -0.626663 |
| 2 3 | 2 1 | 47 | | -0.230171 |
| 3 2 | 1 1 | 31 | | 0.626663 |
| 3 2 | 2 1 | 32 | | 0.230171 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 1 5 1 4 | 1 86 | 16765 | -0.077409 |
| 4 1 1 1 | 1 19 1 5 | 1 127 | 19225 | 0.077409 |
| 4 1 1 1 | 4 19 3 5 | 16 127 | 19240 | 0.077409 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | 16750 | -0.077409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.190074
Printed all double excitations greater than 0.062225
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400355
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400748 10.904918
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.400748
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.400745 10.904820
Converged root to diff. 0.000004 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.132108951610334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.9048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9578 %
Double Excitation Contribution : 75.0422 %
||T1||/||T2|| : 0.5767
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 | | 0.286941 |
| 2 3 | 2 1 | 47 | | 0.106556 |
| 3 2 | 1 1 | 31 | | 0.286941 |
| 3 2 | 2 1 | 32 | | 0.106556 |
| 4 1 | 1 5 | 25 | | 0.240054 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | 6541 | 0.716475 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | 6542 | 0.310947 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | 6649 | 0.310947 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9756
Printed all single excitations greater than 0.099916
Printed all double excitations greater than 0.173254
*******************************************************************************
--------------------------
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= 0.465330
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3869364341 10.5290759736
2 0.4292643804 11.6808779831
3 0.4491188946 12.2211467959
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.145917288352862
@@ 4 2 -124.103589342053539
@@ 4 3 -124.083734827905630
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5291 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7142 %
Double Excitation Contribution (+/-): 1.4800 % / 62.8058 %
||T1||/||T2|| : 0.7454
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 | | -0.394504 |
| 2 3 | 2 1 | 47 | | -0.144835 |
| 3 2 | 1 1 | 31 | | 0.394504 |
| 3 2 | 2 1 | 32 | | 0.144835 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.647762 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.293297 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.293297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9720
Printed all single excitations greater than 0.119523
Printed all double excitations greater than 0.160357
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6809 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9144 %
Double Excitation Contribution (+/-): 0.7230 % / 2.3627 %
||T1||/||T2|| : 5.6043
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 | | 0.645196 |
| 2 3 | 2 1 | 47 | | 0.238638 |
| 3 2 | 1 1 | 31 | | 0.645196 |
| 3 2 | 2 1 | 32 | | 0.238638 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038601 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196890
Printed all double excitations greater than 0.035132
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2211 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6845 %
Double Excitation Contribution (+/-): 0.7620 % / 6.5534 %
||T1||/||T2|| : 3.5594
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 | | -0.634809 |
| 2 3 | 2 1 | 47 | | -0.231881 |
| 3 2 | 1 1 | 31 | | 0.634809 |
| 3 2 | 2 1 | 32 | | 0.231881 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.160767 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.071419 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.071419 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.192546
Printed all double excitations greater than 0.054094
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= 0.449119
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387136 10.534496
2 0.429293 11.681645
3 0.449186 12.222961
Converged root to diff. -0.000067 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.083668148108273
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.8654 %
Double Excitation Contribution (+/-): 1.4740 % / 62.6607 %
||T1||/||T2|| : 0.7478
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 | | -0.395337 |
| 2 3 | 2 1 | 47 | | -0.145145 |
| 3 2 | 1 1 | 31 | | 0.395337 |
| 3 2 | 2 1 | 32 | | 0.145145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.646994 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.293000 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.293000 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9721
Printed all single excitations greater than 0.119775
Printed all double excitations greater than 0.160168
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6816 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9233 %
Double Excitation Contribution (+/-): 0.7212 % / 2.3554 %
||T1||/||T2|| : 5.6127
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 | | 0.645234 |
| 2 3 | 2 1 | 47 | | 0.238633 |
| 3 2 | 1 1 | 31 | | 0.645234 |
| 3 2 | 2 1 | 32 | | 0.238633 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038489 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038489 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.196899
Printed all double excitations greater than 0.035081
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2230 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.6734 %
Double Excitation Contribution (+/-): 0.7602 % / 6.5665 %
||T1||/||T2|| : 3.5565
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 | | -0.634781 |
| 2 3 | 2 1 | 47 | | -0.231841 |
| 3 2 | 1 1 | 31 | | 0.634781 |
| 3 2 | 2 1 | 32 | | 0.231841 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | 0.161244 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | 0.071643 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | 0.071643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.192534
Printed all double excitations greater than 0.054136
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= 0.429293
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387375 10.541010
2 0.429333 11.682744
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.103520785113872
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5410 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.0451 %
Double Excitation Contribution (+/-): 1.4661 % / 62.4888 %
||T1||/||T2|| : 0.7507
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 | | -0.396329 |
| 2 3 | 2 1 | 47 | | -0.145497 |
| 3 2 | 1 1 | 31 | | 0.396329 |
| 3 2 | 2 1 | 32 | | 0.145497 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.646080 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.292653 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.292653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9722
Printed all single excitations greater than 0.120075
Printed all double excitations greater than 0.159944
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6827 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.9347 %
Double Excitation Contribution (+/-): 0.7190 % / 2.3464 %
||T1||/||T2|| : 5.6234
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 | | 0.645283 |
| 2 3 | 2 1 | 47 | | 0.238618 |
| 3 2 | 1 1 | 31 | | 0.645283 |
| 3 2 | 2 1 | 32 | | 0.238618 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 19 3 5 | 16 127 | (-) 19240 | 0.038359 |
| 2 1 3 1 | 1 4 1 4 | 46 85 | (-) 16750 | 0.038359 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.196911
Printed all double excitations greater than 0.035016
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387375
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387870 10.554489
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.387870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.387867 10.554404
Converged root to diff. 0.000003 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.144986491605223
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 36.4266 %
Double Excitation Contribution (+/-): 1.4510 % / 62.1223 %
||T1||/||T2|| : 0.7570
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 | | -0.398423 |
| 2 3 | 2 1 | 47 | | -0.146256 |
| 3 2 | 1 1 | 31 | | 0.398423 |
| 3 2 | 2 1 | 32 | | 0.146256 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 61 61 | (-) 6541 | -0.644127 |
| 3 2 1 1 | 2 1 5 5 | 62 61 | (-) 6542 | -0.291899 |
| 3 2 1 1 | 1 2 5 5 | 61 62 | (-) 6649 | -0.291899 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9724
Printed all single excitations greater than 0.120709
Printed all double excitations greater than 0.159466
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1561098552
Total MP2 energy: -124.5080323424
Total CC2 energy: -124.5135293658
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3552774 | 9.66759 | 77974.373 | 97.22 |
| ^1A1 | 2 | 0.4136883 | 11.25703 | 90794.082 | 97.36 |
| ^1A1 | 3 | 0.4387549 | 11.93913 | 96295.573 | 94.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3141186 | 8.54760 | 68941.065 | 99.42 |
| ^3A1 | 2 | 0.3618044 | 9.84520 | 79406.877 | 99.64 |
| ^3A1 | 3 | 0.4133773 | 11.24857 | 90725.832 | 98.22 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2399170 | 6.52847 | 52655.699 | 97.16 |
| ^1B1 | 2 | 0.4368873 | 11.88831 | 95885.682 | 96.79 |
| ^1B1 | 3 | 0.5457998 | 14.85197 | 119789.205 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1284603 | 3.49558 | 28193.787 | 99.70 |
| ^3B1 | 2 | 0.4198349 | 11.42429 | 92143.113 | 99.46 |
| ^3B1 | 3 | 0.5209582 | 14.17599 | 114337.116 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2399170 | 6.52847 | 52655.699 | 97.16 |
| ^1B2 | 2 | 0.4368873 | 11.88831 | 95885.682 | 96.79 |
| ^1B2 | 3 | 0.5457998 | 14.85197 | 119789.205 | 93.67 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1284603 | 3.49558 | 28193.787 | 99.70 |
| ^3B2 | 2 | 0.4198349 | 11.42429 | 92143.113 | 99.46 |
| ^3B2 | 3 | 0.5209582 | 14.17599 | 114337.116 | 97.87 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4384892 | 11.93190 | 96237.261 | 93.88 |
| ^1A2 | 2 | 0.4387542 | 11.93911 | 96295.425 | 93.30 |
| ^1A2 | 3 | 0.6311637 | 17.17484 | 138524.411 | 93.16 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4266907 | 11.61085 | 93647.793 | 98.05 |
| ^3A2 | 2 | 0.4377387 | 11.91148 | 96072.539 | 97.81 |
| ^3A2 | 3 | 0.6174659 | 16.80210 | 135518.102 | 99.57 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1582519797
2 ^1A1 -124.0998410855
3 ^1A1 -124.0747744496
1 ^3A1 -124.1994107584
2 ^3A1 -124.1517250082
3 ^3A1 -124.1001520571
1 ^1B1 -124.2736123455
2 ^1B1 -124.0766420490
3 ^1B1 -123.9677295838
1 ^3B1 -124.3850690187
2 ^3B1 -124.0936944470
3 ^3B1 -123.9925711285
1 ^1B2 -124.2736123455
2 ^1B2 -124.0766420490
3 ^1B2 -123.9677295838
1 ^3B2 -124.3850690187
2 ^3B2 -124.0936944470
3 ^3B2 -123.9925711285
1 ^1A2 -124.0750401388
2 ^1A2 -124.0747751209
3 ^1A2 -123.8823657042
1 ^3A2 -124.0868386194
2 ^3A2 -124.0757906674
3 ^3A2 -123.8960634552
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.5135293658
Total CCSD energy: -124.5203050488
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3584736 | 9.75456 | 78675.868 | 95.36 |
| ^1A1 | 2 | 0.4087021 | 11.12135 | 89699.731 | 90.81 |
| ^1A1 | 3 | 0.4235928 | 11.52655 | 92967.870 | 58.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3197810 | 8.70168 | 70183.823 | 99.02 |
| ^3A1 | 2 | 0.3685521 | 10.02881 | 80887.835 | 99.27 |
| ^3A1 | 3 | 0.4178833 | 11.37118 | 91714.788 | 98.16 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2401694 | 6.53534 | 52711.089 | 94.86 |
| ^1B1 | 2 | 0.4338682 | 11.80615 | 95223.066 | 91.16 |
| ^1B1 | 3 | 0.5552847 | 15.11007 | 121870.904 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1345320 | 3.66080 | 29526.353 | 99.50 |
| ^3B1 | 2 | 0.4237035 | 11.52956 | 92992.173 | 98.94 |
| ^3B1 | 3 | 0.5304260 | 14.43363 | 116415.047 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2401694 | 6.53534 | 52711.089 | 94.86 |
| ^1B2 | 2 | 0.4338682 | 11.80615 | 95223.066 | 91.16 |
| ^1B2 | 3 | 0.5552847 | 15.11007 | 121870.904 | 90.11 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1345320 | 3.66080 | 29526.353 | 99.50 |
| ^3B2 | 2 | 0.4237035 | 11.52956 | 92992.173 | 98.94 |
| ^3B2 | 3 | 0.5304260 | 14.43363 | 116415.047 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4235921 | 11.52653 | 92967.712 | 48.01 |
| ^1A2 | 2 | 0.4470539 | 12.16495 | 98116.985 | 93.75 |
| ^1A2 | 3 | 0.4698631 | 12.78562 | 103123.020 | 53.10 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4172310 | 11.35343 | 91571.620 | 69.72 |
| ^3A2 | 2 | 0.4333515 | 11.79210 | 95109.667 | 98.03 |
| ^3A2 | 3 | 0.4653299 | 12.66227 | 102128.107 | 83.01 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1618314130
2 ^1A1 -124.1116029966
3 ^1A1 -124.0967122628
1 ^3A1 -124.2005240179
2 ^3A1 -124.1517529510
3 ^3A1 -124.1024217226
1 ^1B1 -124.2801356552
2 ^1B1 -124.0864368303
3 ^1B1 -123.9650203453
1 ^3B1 -124.3857730860
2 ^3B1 -124.0966015287
3 ^3B1 -123.9898790620
1 ^1B2 -124.2801356552
2 ^1B2 -124.0864368303
3 ^1B2 -123.9650203453
1 ^3B2 -124.3857730860
2 ^3B2 -124.0966015287
3 ^3B2 -123.9898790620
1 ^1A2 -124.0967129824
2 ^1A2 -124.0732511686
3 ^1A2 -124.0504419940
1 ^3A2 -124.1030740440
2 ^3A2 -124.0869535165
3 ^3A2 -124.0549751494
Total SCF energy: -124.1561098552
Total RSTAR energy: -124.5203050488
Total CC3 energy: -124.5328537225
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3515056 | 9.56495 | 77146.555 | 94.23 |
| ^1A1 | 2 | 0.4007392 | 10.90467 | 87952.094 | 33.86 |
| ^1A1 | 3 | 0.4032777 | 10.97375 | 88509.230 | 86.66 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3138706 | 8.54085 | 68886.640 | 98.76 |
| ^3A1 | 2 | 0.3665987 | 9.97566 | 80459.110 | 99.12 |
| ^3A1 | 3 | 0.4154860 | 11.30595 | 91188.634 | 97.17 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2381574 | 6.48059 | 52269.501 | 94.17 |
| ^1B1 | 2 | 0.4296512 | 11.69140 | 94297.538 | 89.27 |
| ^1B1 | 3 | 0.5421180 | 14.75178 | 118981.137 | 78.69 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1350807 | 3.67573 | 29646.793 | 99.40 |
| ^3B1 | 2 | 0.4199253 | 11.42675 | 92162.954 | 98.67 |
| ^3B1 | 3 | 0.5202659 | 14.15716 | 114185.164 | 92.43 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2381574 | 6.48059 | 52269.501 | 94.17 |
| ^1B2 | 2 | 0.4296512 | 11.69140 | 94297.538 | 89.27 |
| ^1B2 | 3 | 0.5421180 | 14.75178 | 118981.137 | 78.69 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1350807 | 3.67573 | 29646.793 | 99.40 |
| ^3B2 | 2 | 0.4199253 | 11.42675 | 92162.954 | 98.67 |
| ^3B2 | 3 | 0.5202659 | 14.15716 | 114185.164 | 92.43 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4007448 | 10.90482 | 87953.310 | 24.96 |
| ^1A2 | 2 | 0.4411992 | 12.00564 | 96832.025 | 90.32 |
| ^1A2 | 3 | 0.4532512 | 12.33359 | 99477.130 | 72.18 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3878672 | 10.55440 | 85127.017 | 36.43 |
| ^3A2 | 2 | 0.4293329 | 11.68274 | 94227.687 | 96.93 |
| ^3A2 | 3 | 0.4491856 | 12.22296 | 98584.837 | 92.67 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1813481492
2 ^1A1 -124.1321144940
3 ^1A1 -124.1295759946
1 ^3A1 -124.2189830918
2 ^3A1 -124.1662550390
3 ^3A1 -124.1173677299
1 ^1B1 -124.2946963485
2 ^1B1 -124.1032025227
3 ^1B1 -123.9907357696
1 ^3B1 -124.3977729937
2 ^3B1 -124.1129284018
3 ^3B1 -124.0125878278
1 ^1B2 -124.2946963485
2 ^1B2 -124.1032025227
3 ^1B2 -123.9907357696
1 ^3B2 -124.3977729937
2 ^3B2 -124.1129284018
3 ^3B2 -124.0125878278
1 ^1A2 -124.1321089516
2 ^1A2 -124.0916545488
3 ^1A2 -124.0796025622
1 ^3A2 -124.1449864916
2 ^3A2 -124.1035207851
3 ^3A2 -124.0836681481
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 26477.404 2688.576
Date and time (Linux) : Wed Oct 9 16:27:06 2019
Host name : nazare070.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 7 hours 21 minutes 19 seconds
Total wall time used in DALTON: 44 minutes 49 seconds
Date and time (Linux) : Wed Oct 9 16:27:06 2019
Host name : nazare070.cluster
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