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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 16:26:24 2019
Host name : nazare064.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/TZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVTZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.900
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
Atomic type no. 2
--------------------
Nuclear charge: 9.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 9 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVTZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 1.06395945 Isotope 1
5 : 0.00000000 0.00000000 -1.83604055 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 -1.8360405500
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.0639594500
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 : 1.534614 0.000000
Max interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.5346 Angstrom ( 2.9000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.534614
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 16.415059 0.000000 1.000000 0.000000
IC 16.415059 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 30787.52 MHz ( 1.026961 cm-1)
@ Nuclear repulsion energy : 15.517241379310 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 0.39543230 1.00508859 3.35261466
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 757487 ( 24.5% )
HERMIT - Megabytes written: 8.677
Time used in TWOINT is 0.64 seconds
Total CPU time used in HERMIT: 0.67 seconds
Total wall time used in HERMIT: 0.16 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
-26.383656 -7.697807 -1.672418 -0.798559 -0.418828
-0.213833
Huckel EWMO eigenvalues for symmetry : 2
-0.751617 -0.288283
Huckel EWMO eigenvalues for symmetry : 3
-0.751617 -0.288283
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 16:26:24 2019
Host name : nazare064.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 70 | 32 16 16 6
@ Number of basis functions 70 | 32 16 16 6
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
CPU time used in FORMSUP is 0.21 seconds
WALL time used in FORMSUP is 0.04 seconds
@ 1 -123.989733451 1.52D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.991689
@ MULPOP B 0.61; F -0.61;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.091833920 5.76D-01 -1.02D-01 5 1 1 0
Virial theorem: -V/T = 2.010304
@ MULPOP B 0.31; F -0.31;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -124.105889944 1.87D-01 -1.41D-02 5 1 1 0
Virial theorem: -V/T = 2.001228
@ MULPOP B 0.36; F -0.36;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -124.108371598 5.14D-02 -2.48D-03 5 1 1 0
Virial theorem: -V/T = 2.003432
@ MULPOP B 0.35; F -0.35;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -124.108833389 1.96D-02 -4.62D-04 5 1 1 0
Virial theorem: -V/T = 2.003289
@ MULPOP B 0.35; F -0.35;
5 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 6 -124.108919377 3.78D-03 -8.60D-05 5 1 1 0
Virial theorem: -V/T = 2.003276
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 7 -124.108921834 4.63D-04 -2.46D-06 5 1 1 0
Virial theorem: -V/T = 2.003296
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 8 -124.108921873 6.65D-05 -3.82D-08 5 1 1 0
Virial theorem: -V/T = 2.003293
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 9 -124.108921873 7.52D-06 -5.01D-10 5 1 1 0
Virial theorem: -V/T = 2.003294
@ MULPOP B 0.35; F -0.35;
-----------------------------------------------------------------------------
@ 10 -124.108921873 7.25D-07 -3.07D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.108921873133 7.25D-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 -26.30790953 -7.77012387 -1.57391115 -0.74096019 -0.43960726
0.16518346 0.19695466 0.41200256 0.53100782 0.65504652
0.78242520 1.01030273 1.14457000 1.64976935 1.80982592
1.95863211 2.00143628 2.43215783 2.53982118 2.67853549
3.11688382 3.65710984 4.15895423 5.10469372 5.82159813
2 B1 -0.65089440 0.05399732 0.29218845 0.61974334 1.01533555
1.15348633 1.82029108 1.88643535 2.10639396 2.41994956
3.02674603 4.09737297 7.39100622 7.52439917 9.09328038
9.21386004
3 B2 -0.65089440 0.05399732 0.29218845 0.61974334 1.01533555
1.15348633 1.82029108 1.88643535 2.10639396 2.41994956
3.02674603 4.09737297 7.39100622 7.52439917 9.09328038
9.21386004
4 A2 0.53100782 1.80982592 2.00143628 2.43215783 7.41640531
8.89692016
E(LUMO) : 0.05399732 au (symmetry 3)
- E(HOMO) : -0.43960726 au (symmetry 1)
------------------------------------------
gap : 0.49360458 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.381 0.077
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.108921873133
@ Nuclear repulsion: 15.517241379310
@ Electronic energy: -139.626163252443
@ Final gradient norm: 0.000000725468
Date and time (Linux) : Wed Oct 9 16:26:25 2019
Host name : nazare064.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 0.0002 0.9981 -0.0108 0.0137 -0.0060 -0.0012 -0.0013
2 B :s 0.0007 -0.0080 0.1032 -0.4661 -0.8397 -0.1061 0.4180
3 B :s 0.0000 0.0027 -0.0038 -0.0128 -0.0050 0.3452 1.0499
4 B :s -0.0001 -0.0015 -0.0216 0.1576 -0.0822 -1.7629 -4.4490
5 B :pz -0.0005 0.0105 0.1212 -0.2836 0.4842 -0.5832 0.0256
6 B :pz 0.0020 -0.0089 -0.0373 0.0748 -0.0342 0.6265 -0.3925
7 B :pz 0.0005 -0.0033 -0.0360 0.1162 -0.0898 -0.9903 0.5397
8 B :dxx 0.0000 0.0004 -0.0044 0.0054 -0.0064 0.0417 0.1480
9 B :dyy 0.0000 0.0004 -0.0044 0.0054 -0.0064 0.0417 0.1480
10 B :dzz 0.0000 0.0008 0.0108 -0.0228 0.0137 0.0535 0.1290
11 B :dxx -0.0000 0.0015 -0.0060 -0.0023 -0.0029 0.2492 0.7886
12 B :dyy -0.0000 0.0015 -0.0060 -0.0023 -0.0029 0.2492 0.7886
13 B :dzz 0.0005 0.0008 0.0042 -0.0129 0.0156 0.2637 0.8154
14 B :fxxz -0.0001 0.0001 -0.0007 0.0004 -0.0013 -0.0479 0.0286
15 B :fyyz -0.0001 0.0001 -0.0007 0.0004 -0.0013 -0.0479 0.0286
16 B :fzzz -0.0001 0.0001 0.0044 -0.0072 0.0012 -0.0471 0.0236
17 F :s 0.9948 0.0002 -0.0065 0.0021 0.0013 0.0096 0.0011
18 F :s -0.0179 0.0015 0.9389 0.1905 0.0667 0.2650 -0.0127
19 F :s 0.0064 -0.0005 0.0031 -0.0020 -0.0013 -0.0965 0.0050
20 F :s -0.0012 0.0023 -0.0168 0.0905 0.0251 0.8408 -0.1125
21 F :pz -0.0016 -0.0010 -0.0476 0.7959 -0.3321 -0.1389 0.1468
22 F :pz 0.0004 0.0003 -0.0138 -0.0012 0.0029 -0.0400 -0.0700
23 F :pz 0.0014 -0.0008 0.0099 -0.0142 -0.0263 -0.0393 0.0954
26 F :dzz 0.0014 -0.0000 0.0017 -0.0029 0.0004 -0.0101 -0.0003
27 F :dxx 0.0028 -0.0002 0.0022 0.0001 -0.0021 -0.0777 -0.0009
28 F :dyy 0.0028 -0.0002 0.0022 0.0001 -0.0021 -0.0777 -0.0009
29 F :dzz 0.0027 -0.0004 0.0069 -0.0143 0.0023 -0.0648 0.0169
Orbital 8 9 10 11 12 13 14
1 B :s -0.0018 -0.0000 -0.2572 -0.4231 0.1359 0.0465 -0.1034
2 B :s -0.2947 -0.0000 -1.3520 -2.5501 0.3929 0.1907 -0.4698
3 B :s -0.2517 0.0000 -0.0462 1.5319 0.2440 0.1274 -0.9989
4 B :s 1.1340 -0.0000 0.4731 -3.3547 -1.3124 0.2300 1.3863
5 B :pz -0.5867 -0.0000 -0.4941 0.0662 0.0048 3.3333 3.8534
6 B :pz -1.1557 0.0000 -1.0853 0.9304 -0.1726 -4.5213 -8.1443
7 B :pz 1.3165 -0.0000 0.1199 0.0539 -0.4947 -0.0741 -1.2215
8 B :dxx -0.0367 0.0240 -0.0152 0.2102 -0.0003 -0.0116 -0.1165
9 B :dyy -0.0367 -0.0240 -0.0152 0.2102 -0.0003 -0.0116 -0.1165
10 B :dzz -0.0203 -0.0000 -0.0006 0.2132 0.1133 0.0919 -0.1651
11 B :dxx -0.3001 -0.5118 0.3277 1.2705 0.3956 0.0369 -0.3752
12 B :dyy -0.3001 0.5118 0.3277 1.2705 0.3956 0.0369 -0.3752
13 B :dzz 0.1560 0.0000 -0.9459 1.8349 -0.2708 0.1795 -1.7653
14 B :fxxz 0.0599 -0.0067 0.0372 -0.0389 0.0261 0.3172 0.2731
15 B :fyyz 0.0599 0.0067 0.0372 -0.0389 0.0261 0.3172 0.2731
16 B :fzzz 0.1062 -0.0000 -0.0278 0.0036 0.0716 0.3771 0.3913
17 F :s 0.0144 -0.0000 -0.0656 0.0423 0.0295 0.0419 -0.2316
18 F :s 0.1569 0.0000 0.0795 0.0444 0.0116 0.4075 -1.0404
19 F :s 0.1056 -0.0000 0.0632 0.0275 -0.2580 0.6642 -0.9034
20 F :s -0.9220 0.0000 1.5890 -1.4622 1.5361 -3.6417 8.3750
21 F :pz -0.4781 -0.0000 -0.1130 -0.0262 -0.2977 0.1078 -0.0372
22 F :pz 0.0728 0.0000 0.2176 -0.0674 -1.1067 -0.2073 0.6403
23 F :pz 0.0084 -0.0000 -1.3275 0.8054 1.4102 0.5801 -2.7990
24 F :dxx 0.0092 -0.0015 0.0174 -0.0027 -0.0297 0.0537 -0.0535
25 F :dyy 0.0092 0.0015 0.0174 -0.0027 -0.0297 0.0537 -0.0535
26 F :dzz 0.0081 0.0000 0.0034 0.0005 -0.0205 0.0642 -0.0639
27 F :dxx 0.0937 -0.0080 0.0151 0.0483 -0.1813 0.4825 -0.7025
28 F :dyy 0.0937 0.0080 0.0151 0.0483 -0.1813 0.4825 -0.7025
29 F :dzz 0.0444 -0.0000 0.0551 -0.0019 -0.1888 0.5217 -0.7840
30 F :fxxz -0.0057 0.0003 -0.0145 0.0009 0.0720 0.0139 -0.0310
31 F :fyyz -0.0057 -0.0003 -0.0145 0.0009 0.0720 0.0139 -0.0310
32 F :fzzz -0.0038 -0.0000 -0.0157 0.0042 0.0747 0.0159 -0.0328
Orbital 15
8 B :dxx -0.0512
9 B :dyy 0.0512
11 B :dxx 0.0568
12 B :dyy -0.0568
14 B :fxxz -0.4372
15 B :fyyz 0.4372
27 F :dxx -0.1791
28 F :dyy 0.1791
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :px -0.1485 -0.7835 -0.2466 -0.1347 0.0626 -4.6412 -0.0780
2 B :px 0.0263 0.2649 -1.7970 0.1275 -0.2626 7.0196 -0.1664
3 B :px 0.0158 -0.4642 1.4119 -0.0935 -0.3817 0.6291 0.0509
4 B :dxz -0.0183 -0.0010 -0.0136 0.0503 -0.0421 -0.0175 0.6687
5 B :dxz -0.0285 0.0118 0.0190 -1.1624 -0.5925 0.1104 -0.4526
6 B :fxxx -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
7 B :fxyy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
8 B :fxzz -0.0108 -0.0173 0.1199 -0.0191 -0.0508 -0.5040 0.3851
9 F :px -0.9300 0.2640 0.0320 0.2662 -0.2278 -0.0402 -0.2925
10 F :px -0.0019 -0.0550 0.0363 0.1312 -1.3719 0.0127 0.0612
11 F :px -0.0281 0.1082 -0.0342 0.1972 1.8748 -0.1398 0.2414
13 F :dxz 0.0155 0.0068 0.0154 -0.0113 0.0348 -0.0134 -0.3689
14 F :fxxx 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
15 F :fxyy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
16 F :fxzz -0.0018 0.0039 -0.0044 -0.0089 0.0944 -0.0004 -0.0035
Orbital 8 9 10 11
1 B :px 0.0000 0.1657 0.3362 -0.3751
2 B :px -0.0000 0.0012 -5.5205 0.2680
3 B :px 0.0000 -0.1722 0.6145 0.2297
4 B :dxz -0.0000 0.9636 0.0185 0.2931
5 B :dxz 0.0000 -0.7313 -0.1185 0.4287
6 B :fxxx 0.2041 0.0727 0.8701 -0.0623
7 B :fxyy -0.6123 0.0727 0.8701 -0.0623
8 B :fxzz 0.0000 -0.4635 0.7427 0.5695
9 F :px 0.0000 -0.0391 -0.0298 -0.2778
10 F :px -0.0000 0.1546 0.0091 0.4866
11 F :px 0.0000 0.4103 0.1842 -0.6632
12 F :dxz -0.0000 0.0155 -0.0032 0.0017
13 F :dxz 0.0000 0.0493 -0.0597 1.1338
14 F :fxxx 0.0008 -0.0165 -0.0006 -0.0366
15 F :fxyy -0.0025 -0.0165 -0.0006 -0.0366
16 F :fxzz 0.0000 0.0003 -0.0005 -0.0235
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6 7
1 B :py -0.1485 -0.7835 -0.2466 -0.1347 0.0626 -4.6412 -0.0780
2 B :py 0.0263 0.2649 -1.7970 0.1275 -0.2626 7.0196 -0.1664
3 B :py 0.0158 -0.4642 1.4119 -0.0935 -0.3817 0.6291 0.0509
4 B :dyz -0.0183 -0.0010 -0.0136 0.0503 -0.0421 -0.0175 0.6687
5 B :dyz -0.0285 0.0118 0.0190 -1.1624 -0.5925 0.1104 -0.4526
6 B :fxxy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
7 B :fyyy -0.0000 -0.0203 0.1156 -0.0114 0.0195 -0.4825 -0.0705
8 B :fyzz -0.0108 -0.0173 0.1199 -0.0191 -0.0508 -0.5040 0.3851
9 F :py -0.9300 0.2640 0.0320 0.2662 -0.2278 -0.0402 -0.2925
10 F :py -0.0019 -0.0550 0.0363 0.1312 -1.3719 0.0127 0.0612
11 F :py -0.0281 0.1082 -0.0342 0.1972 1.8748 -0.1398 0.2414
13 F :dyz 0.0155 0.0068 0.0154 -0.0113 0.0348 -0.0134 -0.3689
14 F :fxxy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
15 F :fyyy 0.0001 0.0042 -0.0021 -0.0100 0.0939 -0.0015 -0.0072
16 F :fyzz -0.0018 0.0039 -0.0044 -0.0089 0.0944 -0.0004 -0.0035
Orbital 8 9 10 11
1 B :py 0.0000 0.1657 0.3362 -0.3751
2 B :py 0.0000 0.0012 -5.5205 0.2680
3 B :py 0.0000 -0.1722 0.6145 0.2297
4 B :dyz -0.0000 0.9636 0.0185 0.2931
5 B :dyz 0.0000 -0.7313 -0.1185 0.4287
6 B :fxxy -0.6123 0.0727 0.8701 -0.0623
7 B :fyyy 0.2041 0.0727 0.8701 -0.0623
8 B :fyzz -0.0000 -0.4635 0.7427 0.5695
9 F :py -0.0000 -0.0391 -0.0298 -0.2778
10 F :py 0.0000 0.1546 0.0091 0.4866
11 F :py -0.0000 0.4103 0.1842 -0.6632
12 F :dyz -0.0000 0.0155 -0.0032 0.0017
13 F :dyz 0.0000 0.0493 -0.0597 1.1338
14 F :fxxy -0.0025 -0.0165 -0.0006 -0.0366
15 F :fyyy 0.0008 -0.0165 -0.0006 -0.0366
16 F :fyzz 0.0000 0.0003 -0.0005 -0.0235
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :dxy 0.0481 -0.1024 -1.1923 0.0469 0.0164 -0.0058
2 B :dxy -1.0236 0.1136 0.6101 -0.1399 0.0173 0.0489
3 B :fxyz -0.0133 -0.8743 0.0590 -0.5079 0.0905 0.0730
4 F :dxy -0.0029 0.0055 0.0006 -0.0069 -0.0402 1.1619
5 F :dxy -0.0160 -0.3583 0.0445 0.9587 0.0038 -0.5970
6 F :fxyz 0.0006 0.0106 0.0052 0.0044 1.0027 0.0413
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 16:26:25 2019
Host name : nazare064.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.3079
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.7701
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster MP2 energy : -124.4423406143949364
Iter. 1: Coupled cluster CC2 energy : -124.4418834979871207
Iter. 2: Coupled cluster CC2 energy : -124.4478097032865236
Iter. 3: Coupled cluster CC2 energy : -124.4508202486874495
Iter. 4: Coupled cluster CC2 energy : -124.4510010963839619
Iter. 5: Coupled cluster CC2 energy : -124.4510208478305344
Iter. 6: Coupled cluster CC2 energy : -124.4510605759333259
Iter. 7: Coupled cluster CC2 energy : -124.4510666050014436
Iter. 8: Coupled cluster CC2 energy : -124.4510636823716965
Iter. 9: Coupled cluster CC2 energy : -124.4510635668973748
Iter. 10: Coupled cluster CC2 energy : -124.4510636178323040
Iter. 11: Coupled cluster CC2 energy : -124.4510635686129376
Iter. 12: Coupled cluster CC2 energy : -124.4510635568899488
Iter. 13: Coupled cluster CC2 energy : -124.4510635424218208
Iter. 14: Coupled cluster CC2 energy : -124.4510635367425664
CC2 energy converged to within 0.10D-07 is -124.451063536743
Final 2-norm of the CC vector function: 5.36549487D-08
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1089218731
Total MP2 energy: -124.4423406144
Total CC2 energy: -124.4510635367
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067055511 8.3458825900
2 0.3155253466 8.5858814337
3 0.3736571162 10.1677273517
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.144357985655347
@@ 1 2 -124.135538190165818
@@ 1 3 -124.077406420542445
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5030 %
Double Excitation Contribution : 7.4970 %
||T1||/||T2|| : 3.5127
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.655771 |
| 3 3 | 1 1 | 97 | | -0.655791 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 2 | 82 30 | 3351 | -0.058506 |
| 3 1 3 1 | 1 3 1 2 | 97 30 | 4686 | 0.058508 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.093621 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.093625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9405
Printed all single excitations greater than 0.192357
Printed all double excitations greater than 0.054761
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.5859 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0340 %
Double Excitation Contribution : 8.9660 %
||T1||/||T2|| : 3.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.337758 |
| 2 2 | 1 1 | 82 | | 0.597143 |
| 3 3 | 1 1 | 97 | | 0.597051 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.087240 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.146462 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.087228 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9294
Printed all single excitations greater than 0.190824
Printed all double excitations greater than 0.059886
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.1677 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2774 %
Double Excitation Contribution : 4.7226 %
||T1||/||T2|| : 4.4916
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.812054 |
| 1 1 | 2 3 | 56 | | -0.311342 |
| 2 2 | 1 1 | 82 | | -0.279688 |
| 3 3 | 1 1 | 97 | | -0.279668 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | 1595 | -0.045604 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | 0.043833 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.073609 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.043832 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9613
Printed all single excitations greater than 0.195220
Printed all double excitations greater than 0.043463
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 55
Start vector guessed from diagonal
... selected element no. 56
Start vector guessed from diagonal
... selected element no. 82
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2902554064 7.8982513826
2 0.2956348701 8.0446340353
3 0.3016458128 8.2082001064
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.160808130342929
@@ 1 2 -124.155428666674112
@@ 1 3 -124.149417723981685
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2691 %
Double Excitation Contribution (+/-): 0.8255 % / 0.9054 %
||T1||/||T2|| : 7.5347
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.600596 |
| 1 1 | 3 3 | 57 | | 0.295942 |
| 2 2 | 1 1 | 82 | | 0.494145 |
| 3 3 | 1 1 | 97 | | 0.494143 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | -0.052098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.198262
Printed all double excitations greater than 0.026313
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.0446 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0577 %
Double Excitation Contribution (+/-): 0.9267 % / 1.0156 %
||T1||/||T2|| : 7.1053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.551392 |
| 1 1 | 3 3 | 57 | | 0.272306 |
| 2 2 | 1 1 | 82 | | -0.524892 |
| 3 3 | 1 1 | 97 | | -0.524902 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.055719 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9656
Printed all single excitations greater than 0.198048
Printed all double excitations greater than 0.027873
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0960 %
Double Excitation Contribution (+/-): 0.8423 % / 2.0618 %
||T1||/||T2|| : 5.7823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671046 |
| 3 3 | 1 1 | 97 | | -0.670967 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.079555 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034082
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2203391280 5.9957326679
2 0.4286169692 11.6632610269
3 0.4449638439 12.1080821165
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.230724408764800
@@ 2 2 -124.022446567577433
@@ 2 3 -124.006099692819873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4041 %
Double Excitation Contribution : 3.5959 %
||T1||/||T2|| : 5.1778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933065 |
| 2 1 | 2 3 | 32 | | 0.224415 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.039812 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.053072 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.042803 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.045863 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.044157 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | 0.041892 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.045860 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.044157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5234 %
Double Excitation Contribution : 7.4766 %
||T1||/||T2|| : 3.5178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.351872 |
| 2 1 | 1 2 | 16 | | 0.829591 |
| 2 1 | 2 2 | 17 | | 0.211063 |
| 2 1 | 1 3 | 31 | | 0.199542 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.077549 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | 1695 | -0.065710 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.074607 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.072779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0783 %
Double Excitation Contribution : 6.9217 %
||T1||/||T2|| : 3.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.841139 |
| 1 2 | 3 1 | 48 | | 0.203131 |
| 2 1 | 1 2 | 16 | | 0.232678 |
| 2 1 | 2 3 | 32 | | -0.294360 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | 5025 | -0.061492 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108044 |
| 2 1 1 1 | 10 12 1 3 | 10 66 | 5080 | 0.060517 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.089357 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.058793 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.052618
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1129550644 3.0736636564
2 0.3899423680 10.6108715944
3 0.4270984102 11.6219389359
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.338108472323455
@@ 2 2 -124.061121168777831
@@ 2 3 -124.023965126525695
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6231 %
Double Excitation Contribution (+/-): 0.0891 % / 0.2878 %
||T1||/||T2|| : 16.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932306 |
| 2 1 | 2 3 | 32 | | 0.343549 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | -0.013054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5135 %
Double Excitation Contribution (+/-): 0.7314 % / 1.7551 %
||T1||/||T2|| : 6.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.909763 |
| 2 1 | 2 2 | 17 | | 0.278473 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.032207 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045511 |
| 1 1 2 1 | 12 22 1 1 | 57 22 | (-) 1695 | 0.033457 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (+) 1762 | -0.042394 |
| 1 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045382 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6876 %
Double Excitation Contribution (+/-): 0.6630 % / 1.6494 %
||T1||/||T2|| : 6.4996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.930079 |
| 1 2 | 3 1 | 48 | | -0.262054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 11 3 3 | 33 65 | (-) 5025 | -0.033175 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.053853 |
| 2 1 1 1 | 10 12 1 3 | 10 66 | (-) 5080 | 0.031933 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (+) 5092 | 0.041782 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.048135 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2203391280 5.9957326679
2 0.4286169692 11.6632610269
3 0.4449638439 12.1080821165
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.230724408764800
@@ 3 2 -124.022446567577433
@@ 3 3 -124.006099692819873
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.4041 %
Double Excitation Contribution : 3.5959 %
||T1||/||T2|| : 5.1778
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933065 |
| 3 1 | 2 3 | 32 | | 0.224415 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.039812 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.045860 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.042803 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.045863 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.044157 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.053072 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | 0.041892 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.044157 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.196371
Printed all double excitations greater than 0.037926
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6633 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5234 %
Double Excitation Contribution : 7.4766 %
||T1||/||T2|| : 3.5178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.351872 |
| 3 1 | 1 2 | 16 | | 0.829591 |
| 3 1 | 2 2 | 17 | | 0.211063 |
| 3 1 | 1 3 | 31 | | 0.199542 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | 1747 | -0.074607 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | -0.077549 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | 1695 | -0.065710 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.072779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9579
Printed all single excitations greater than 0.192378
Printed all double excitations greater than 0.054687
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1081 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0783 %
Double Excitation Contribution : 6.9217 %
||T1||/||T2|| : 3.6671
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.841139 |
| 1 3 | 3 1 | 54 | | 0.203131 |
| 3 1 | 1 2 | 16 | | 0.232678 |
| 3 1 | 2 3 | 32 | | -0.294360 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.058793 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.089357 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | 5691 | -0.061492 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108044 |
| 1 1 3 1 | 16 20 1 3 | 67 74 | 5761 | 0.060517 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9592
Printed all single excitations greater than 0.192954
Printed all double excitations greater than 0.052618
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 31
Start vector guessed from diagonal
... selected element no. 32
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1129550644 3.0736636564
2 0.3899423680 10.6108715944
3 0.4270984102 11.6219389359
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.338108472323455
@@ 3 2 -124.061121168777831
@@ 3 3 -124.023965126525681
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.0737 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.6231 %
Double Excitation Contribution (+/-): 0.0891 % / 0.2878 %
||T1||/||T2|| : 16.2581
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932306 |
| 3 1 | 2 3 | 32 | | 0.343549 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | -0.013054 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9937
Printed all single excitations greater than 0.199623
Printed all double excitations greater than 0.012278
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.6109 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5135 %
Double Excitation Contribution (+/-): 0.7314 % / 1.7551 %
||T1||/||T2|| : 6.2623
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.909763 |
| 3 1 | 2 2 | 17 | | 0.278473 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.032207 |
| 3 1 1 1 | 1 23 3 1 | 31 23 | (-) 1747 | 0.045382 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | (-) 1762 | 0.045511 |
| 1 1 3 1 | 6 22 1 1 | 57 22 | (-) 1695 | 0.033457 |
| 3 2 2 1 | 10 15 1 2 | 28 30 | (+) 10078 | 0.042394 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197498
Printed all double excitations greater than 0.031538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.6219 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6876 %
Double Excitation Contribution (+/-): 0.6630 % / 1.6494 %
||T1||/||T2|| : 6.4996
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.930079 |
| 1 3 | 3 1 | 54 | | -0.262054 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.048135 |
| 1 1 3 1 | 24 19 1 3 | 75 73 | (-) 5691 | -0.033175 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.053853 |
| 1 1 3 1 | 16 20 1 3 | 67 74 | (-) 5761 | 0.031933 |
| 3 1 2 2 | 10 10 1 1 | 28 55 | (+) 11278 | -0.041782 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197674
Printed all double excitations greater than 0.030413
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3067064757 8.3459077507
2 0.3078893936 8.3780965840
3 0.5836822216 15.8828011872
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.144357061013963
@@ 4 2 -124.143174143119779
@@ 4 3 -123.867381315189988
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.3459 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.8323 %
Double Excitation Contribution : 9.1677 %
||T1||/||T2|| : 3.1477
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.649915 |
| 3 2 | 1 1 | 19 | | 0.649748 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.096517 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.089030 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.096538 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.089010 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9376
Printed all single excitations greater than 0.190612
Printed all double excitations greater than 0.060556
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3781 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.4727 %
Double Excitation Contribution : 8.5273 %
||T1||/||T2|| : 3.2752
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.652009 |
| 3 2 | 1 1 | 19 | | 0.652280 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.085569 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.085529 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.085527 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.085567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9380
Printed all single excitations greater than 0.191283
Printed all double excitations greater than 0.058403
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8828 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.7912 %
Double Excitation Contribution : 9.2088 %
||T1||/||T2|| : 3.1399
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.648105 |
| 3 2 | 2 1 | 20 | | 0.647808 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | 9940 | -0.085621 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | 8275 | -0.093970 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | 9955 | -0.094010 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | 8290 | -0.085586 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9338
Printed all single excitations greater than 0.190569
Printed all double excitations greater than 0.060692
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 19
Start vector guessed from diagonal
... selected element no. 34
Start vector guessed from diagonal
... selected element no. 20
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3016461769 8.2082100147
2 0.3073576409 8.3636268577
3 0.5845867747 15.9074153298
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.149417359857750
@@ 4 2 -124.143705895795065
@@ 4 3 -123.866476762064877
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.2082 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.0960 %
Double Excitation Contribution (+/-): 0.8423 % / 2.0617 %
||T1||/||T2|| : 5.7823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.671020 |
| 3 2 | 1 1 | 19 | | 0.670999 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.041717 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.037839 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.041718 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.037838 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9523
Printed all single excitations greater than 0.197075
Printed all double excitations greater than 0.034082
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.3636 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.8511 %
Double Excitation Contribution (+/-): 0.8689 % / 2.2800 %
||T1||/||T2|| : 5.5459
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.671278 |
| 3 2 | 1 1 | 19 | | -0.671278 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | -0.047881 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.040112 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.047881 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | -0.040112 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.196826
Printed all double excitations greater than 0.035490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.9074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5313 %
Double Excitation Contribution (+/-): 1.1008 % / 2.3679 %
||T1||/||T2|| : 5.2754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 35 | | 0.669082 |
| 3 2 | 2 1 | 20 | | 0.669472 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 27 3 3 | 16 81 | (+) 9940 | -0.037431 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.043546 |
| 3 1 2 1 | 14 17 1 2 | 32 44 | (+) 8180 | 0.037455 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.047907 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.047877 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.043574 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9524
Printed all single excitations greater than 0.196501
Printed all double excitations greater than 0.037249
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4510635367425664
Iter. 1: Coupled cluster CCSD energy : -124.4417152512850890
Iter. 2: Coupled cluster CCSD energy : -124.4503981650829303
Iter. 3: Coupled cluster CCSD energy : -124.4549402968503102
Iter. 4: Coupled cluster CCSD energy : -124.4543089471351323
Iter. 5: Coupled cluster CCSD energy : -124.4543963831596756
Iter. 6: Coupled cluster CCSD energy : -124.4543166950649038
Iter. 7: Coupled cluster CCSD energy : -124.4542976823963585
Iter. 8: Coupled cluster CCSD energy : -124.4542947395086543
Iter. 9: Coupled cluster CCSD energy : -124.4542952294857656
Iter. 10: Coupled cluster CCSD energy : -124.4542943733233784
Iter. 11: Coupled cluster CCSD energy : -124.4542945020483415
Iter. 12: Coupled cluster CCSD energy : -124.4542944032263847
Iter. 13: Coupled cluster CCSD energy : -124.4542944040535275
CCSD energy converged to within 0.10D-07 is -124.454294404054
Final 2-norm of the CC vector function: 1.00079664D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4510635367
Total CCSD energy: -124.4542944041
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3257948203 8.8653280298
2 0.3466061933 9.4316342964
3 0.3895037776 10.5989369424
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.128499583717073
@@ 1 2 -124.107688210717043
@@ 1 3 -124.064790626494954
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0506 %
Double Excitation Contribution : 8.9494 %
||T1||/||T2|| : 3.1897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.649601 |
| 3 3 | 1 1 | 97 | | -0.649601 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.063260 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.063260 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.079887 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.079887 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9299
Printed all single excitations greater than 0.190841
Printed all double excitations greater than 0.059831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 9.4316 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7873 %
Double Excitation Contribution : 6.2127 %
||T1||/||T2|| : 3.8853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.639354 |
| 1 1 | 3 3 | 57 | | 0.204048 |
| 2 2 | 1 1 | 82 | | 0.461827 |
| 3 3 | 1 1 | 97 | | 0.461827 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 3 1 3 3 | 57 55 | 1651 | -0.054189 |
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.051526 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.051526 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.065100 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.193688
Printed all double excitations greater than 0.049851
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.5989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.8228 %
Double Excitation Contribution : 11.1772 %
||T1||/||T2|| : 2.8190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.496460 |
| 1 1 | 2 3 | 56 | | -0.393123 |
| 2 2 | 1 1 | 82 | | -0.462854 |
| 3 3 | 1 1 | 97 | | -0.462854 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.117448 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.111875 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.117448 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.111875 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9392
Printed all single excitations greater than 0.188492
Printed all double excitations greater than 0.066865
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2993879476 8.1467604687
2 0.3097501838 8.4287312595
3 0.3208699201 8.7313146759
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.154906456498608
@@ 1 2 -124.144544220291678
@@ 1 3 -124.133424484001722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.1468 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0131 %
Double Excitation Contribution (+/-): 0.2074 % / 0.7795 %
||T1||/||T2|| : 10.0164
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.876519 |
| 1 1 | 3 3 | 57 | | 0.437159 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.022959 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.024375 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9801
Printed all single excitations greater than 0.199011
Printed all double excitations greater than 0.019869
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4287 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6655 %
Double Excitation Contribution (+/-): 0.9393 % / 1.3952 %
||T1||/||T2|| : 6.4681
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.667996 |
| 3 3 | 1 1 | 97 | | -0.667997 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.042110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9456
Printed all single excitations greater than 0.197652
Printed all double excitations greater than 0.030558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.6766 % / 1.7806 %
||T1||/||T2|| : 6.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.671579 |
| 3 3 | 1 1 | 97 | | -0.671579 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.050502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9511
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.031351
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225130782 6.0548888639
2 0.4354883028 11.8502395264
3 0.4517817913 12.2936079010
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.231781325806182
@@ 2 2 -124.018806101256530
@@ 2 3 -124.002512612793524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2085 %
Double Excitation Contribution : 5.7915 %
||T1||/||T2|| : 4.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.923084 |
| 2 1 | 2 3 | 32 | | 0.230937 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.049276 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088053 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.090456 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.063869 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194122
Printed all double excitations greater than 0.048131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5942 %
Double Excitation Contribution : 11.4058 %
||T1||/||T2|| : 2.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.361246 |
| 2 1 | 1 2 | 16 | | 0.796270 |
| 2 1 | 2 2 | 17 | | 0.204326 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074766 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.123520 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.101390 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.123330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.188249
Printed all double excitations greater than 0.067545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2955 %
Double Excitation Contribution : 8.7045 %
||T1||/||T2|| : 3.2386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.728732 |
| 1 2 | 3 1 | 48 | | 0.229827 |
| 2 1 | 1 3 | 31 | | 0.193480 |
| 2 1 | 2 3 | 32 | | -0.508722 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.141318 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.067439 |
| 1 1 2 1 | 19 18 1 2 | 64 45 | 3496 | 0.060102 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.062627 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.074569 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191097
Printed all double excitations greater than 0.059007
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208406146 3.2882403931
2 0.3991871551 10.8624350489
3 0.4331329261 11.7861464650
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.333453789415188
@@ 2 2 -124.055107248960070
@@ 2 3 -124.021161477993829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4367 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4827 %
||T1||/||T2|| : 13.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.931339 |
| 2 1 | 2 3 | 32 | | 0.343449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.021821 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3517 %
Double Excitation Contribution (+/-): 0.5314 % / 2.1169 %
||T1||/||T2|| : 6.0630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.902471 |
| 2 1 | 2 2 | 17 | | 0.282096 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.039555 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.047572 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.034440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7695 %
Double Excitation Contribution (+/-): 0.3795 % / 1.8510 %
||T1||/||T2|| : 6.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.904401 |
| 1 2 | 3 1 | 48 | | -0.312537 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 7 12 1 3 | 7 66 | (-) 5077 | -0.039221 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | (-) 5092 | -0.031952 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | (-) 5050 | 0.033277 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | (-) 5052 | 0.041389 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029870
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2225130782 6.0548888639
2 0.4354883028 11.8502395264
3 0.4517817913 12.2936079010
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.231781325806182
@@ 3 2 -124.018806101256530
@@ 3 3 -124.002512612793524
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2085 %
Double Excitation Contribution : 5.7915 %
||T1||/||T2|| : 4.0332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.923084 |
| 3 1 | 2 3 | 32 | | 0.230937 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.049276 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.088053 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.090456 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.063869 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.063869 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194122
Printed all double excitations greater than 0.048131
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8502 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.5942 %
Double Excitation Contribution : 11.4058 %
||T1||/||T2|| : 2.7870
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.361246 |
| 3 1 | 1 2 | 16 | | 0.796270 |
| 3 1 | 2 2 | 17 | | 0.204326 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | 0.074766 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.123520 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.101390 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.123330 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9234
Printed all single excitations greater than 0.188249
Printed all double excitations greater than 0.067545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.2936 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2955 %
Double Excitation Contribution : 8.7045 %
||T1||/||T2|| : 3.2386
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.728732 |
| 1 3 | 3 1 | 54 | | 0.229827 |
| 3 1 | 1 3 | 31 | | 0.193480 |
| 3 1 | 2 3 | 32 | | -0.508722 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.141318 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.062627 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.074569 |
| 1 1 3 1 | 13 18 1 2 | 64 45 | 3496 | 0.060102 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.067439 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9580
Printed all single excitations greater than 0.191097
Printed all double excitations greater than 0.059007
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1208406146 3.2882403931
2 0.3991871551 10.8624350489
3 0.4331329261 11.7861464650
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.333453789415188
@@ 3 2 -124.055107248960070
@@ 3 3 -124.021161477993829
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.2882 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4367 %
Double Excitation Contribution (+/-): 0.0806 % / 0.4827 %
||T1||/||T2|| : 13.2866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.931339 |
| 3 1 | 2 3 | 32 | | 0.343449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.021821 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.023935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.199436
Printed all double excitations greater than 0.015010
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.8624 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3517 %
Double Excitation Contribution (+/-): 0.5314 % / 2.1169 %
||T1||/||T2|| : 6.0630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.902471 |
| 3 1 | 2 2 | 17 | | 0.282096 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.039555 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.047572 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.034440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9482
Printed all single excitations greater than 0.197334
Printed all double excitations greater than 0.032547
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7861 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7695 %
Double Excitation Contribution (+/-): 0.3795 % / 1.8510 %
||T1||/||T2|| : 6.6206
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.904401 |
| 1 3 | 3 1 | 54 | | -0.312537 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 7 20 2 3 | 22 74 | (-) 5716 | 0.033277 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | (-) 5718 | 0.041389 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | (-) 5743 | -0.031952 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | (-) 5758 | -0.039221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9597
Printed all single excitations greater than 0.197757
Printed all double excitations greater than 0.029870
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3257924568 8.8652637138
2 0.3298533350 8.9757658305
3 0.4214209736 11.4674480267
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.128501947286821
@@ 4 2 -124.124441069094104
@@ 4 3 -124.032873430455979
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.8653 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.1606 %
Double Excitation Contribution : 10.8394 %
||T1||/||T2|| : 2.8680
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.642826 |
| 3 2 | 1 1 | 19 | | 0.642826 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.158177 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.066241 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.066241 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9275
Printed all single excitations greater than 0.188850
Printed all double excitations greater than 0.065847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9758 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8563 %
Double Excitation Contribution : 7.1437 %
||T1||/||T2|| : 3.6053
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.656729 |
| 3 2 | 1 1 | 19 | | 0.656729 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.056947 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.056947 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.056947 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.056947 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.055289 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | 9804 | -0.053609 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.055289 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | 8139 | 0.053609 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9420
Printed all single excitations greater than 0.192724
Printed all double excitations greater than 0.053455
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.4674 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 11.4929 %
Double Excitation Contribution : 88.5071 %
||T1||/||T2|| : 0.3604
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.130100 |
| 3 2 | 1 1 | 19 | | 0.130100 |
| 4 1 | 1 3 | 13 | | 0.274999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.831011 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.282765 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.282765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9798
Printed all single excitations greater than 0.067802
Printed all double excitations greater than 0.188156
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3208702185 8.7313227983
2 0.3244211581 8.8279487799
3 0.4029616186 10.9651434260
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.133424185511473
@@ 4 2 -124.129873245918247
@@ 4 3 -124.051332785437268
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.7313 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5427 %
Double Excitation Contribution (+/-): 0.6766 % / 1.7807 %
||T1||/||T2|| : 6.3004
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.671581 |
| 3 2 | 1 1 | 19 | | 0.671582 |
+-----------------------------------------------------------------------------+
| 4 2 2 1 | 1 1 1 3 | 46 31 | (-) 2386 | -0.009468 |
| 4 2 2 1 | 3 1 1 3 | 48 31 | (-) 2388 | -0.010892 |
| 4 2 2 1 | 4 1 1 3 | 49 31 | (-) 2389 | 0.014582 |
| 4 2 2 1 | 4 2 1 3 | 49 32 | (-) 2467 | 0.006337 |
| 1 2 3 1 | 7 1 1 1 | 58 1 | (-) 58 | 0.007114 |
| 1 2 3 1 | 25 1 1 1 | 76 1 | (-) 76 | -0.007447 |
| 1 2 3 1 | 22 1 1 3 | 73 31 | (-) 2413 | -0.015139 |
| 1 2 3 1 | 22 2 1 3 | 73 32 | (-) 2491 | -0.006417 |
| 3 1 1 2 | 1 1 3 1 | 31 46 | (-) 3541 | 0.015139 |
| 3 1 1 2 | 2 1 3 1 | 32 46 | (-) 3542 | 0.006417 |
| 3 1 1 2 | 1 4 1 1 | 1 49 | (-) 3745 | 0.007447 |
| 3 1 1 2 | 1 7 3 1 | 31 52 | (-) 4009 | 0.009468 |
| 3 1 1 2 | 1 9 3 1 | 31 54 | (-) 4165 | 0.010892 |
| 3 1 1 2 | 1 10 3 1 | 31 55 | (-) 4243 | 0.014582 |
| 3 1 1 2 | 2 10 3 1 | 32 55 | (-) 4244 | 0.006337 |
| 3 1 1 2 | 1 19 1 1 | 1 64 | (-) 4915 | 0.007114 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (+) 8111 | 0.007476 |
| 4 1 1 1 | 5 16 2 2 | 11 43 | (-) 8111 | -0.010445 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (+) 8112 | -0.015607 |
| 4 1 1 1 | 6 16 2 2 | 12 43 | (-) 8112 | 0.021805 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (+) 8116 | -0.011059 |
| 4 1 1 1 | 4 16 3 2 | 16 43 | (-) 8116 | 0.014057 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.027823 |
| 4 1 1 1 | 5 17 3 2 | 17 44 | (-) 8165 | 0.006341 |
| 4 1 1 1 | 6 17 3 2 | 18 44 | (-) 8166 | 0.017588 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (+) 8248 | 0.009084 |
| 4 1 1 1 | 4 19 1 2 | 4 46 | (-) 8248 | -0.009207 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (+) 8249 | 0.006726 |
| 4 1 1 1 | 5 19 1 2 | 5 46 | (-) 8249 | -0.012049 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (+) 8250 | 0.008526 |
| 4 1 1 1 | 6 19 1 2 | 6 46 | (-) 8250 | -0.006748 |
| 4 1 1 1 | 3 19 2 2 | 9 46 | (-) 8253 | 0.008516 |
| 4 1 1 1 | 4 23 3 3 | 16 77 | (-) 9748 | -0.009273 |
| 4 1 1 1 | 6 23 3 3 | 18 77 | (-) 9750 | -0.006747 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (+) 9781 | -0.011059 |
| 4 1 1 1 | 1 24 1 3 | 1 78 | (-) 9781 | 0.014057 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.022679 |
| 4 1 1 1 | 3 25 1 3 | 3 79 | (-) 9831 | 0.014310 |
| 4 1 1 1 | 4 25 1 3 | 4 79 | (-) 9832 | -0.015631 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.027823 |
| 4 1 1 1 | 5 25 3 3 | 17 79 | (-) 9845 | 0.006341 |
| 4 1 1 1 | 6 25 3 3 | 18 79 | (-) 9846 | 0.017588 |
| 4 1 1 1 | 6 26 2 3 | 12 80 | (-) 9888 | 0.008719 |
| 4 1 1 1 | 4 27 3 3 | 16 81 | (-) 9940 | 0.006790 |
| 3 1 2 1 | 4 3 1 2 | 22 30 | (-) 7498 | -0.007804 |
| 3 1 2 1 | 13 15 1 2 | 31 42 | (-) 8083 | -0.009273 |
| 3 1 2 1 | 15 15 1 2 | 33 42 | (-) 8085 | -0.006747 |
| 3 1 2 1 | 1 17 1 2 | 19 44 | (-) 8167 | -0.021295 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.022679 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (+) 8181 | -0.010406 |
| 3 1 2 1 | 15 17 1 2 | 33 44 | (-) 8181 | 0.014310 |
| 3 1 2 1 | 9 18 1 2 | 27 45 | (-) 8223 | 0.008719 |
| 3 1 2 1 | 13 19 1 2 | 31 46 | (-) 8275 | 0.007395 |
| 3 1 2 1 | 2 23 1 3 | 20 77 | (-) 9752 | -0.008993 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (+) 9802 | 0.029288 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.028760 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (+) 9804 | 0.029523 |
| 3 1 2 1 | 6 24 1 3 | 24 78 | (-) 9804 | -0.027876 |
| 3 1 2 1 | 7 24 1 3 | 25 78 | (-) 9805 | 0.010027 |
| 3 1 2 1 | 8 24 1 3 | 26 78 | (-) 9806 | -0.011817 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (+) 9808 | 0.008414 |
| 3 1 2 1 | 10 24 1 3 | 28 78 | (-) 9808 | -0.011648 |
| 3 1 2 1 | 1 25 1 3 | 19 79 | (-) 9847 | -0.021295 |
| 3 1 2 1 | 13 27 1 3 | 31 81 | (-) 9955 | 0.007395 |
| 2 1 3 1 | 4 3 1 2 | 37 30 | (-) 7513 | -0.007804 |
| 2 1 3 1 | 2 15 1 2 | 35 42 | (-) 8087 | -0.008993 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (+) 8137 | 0.029288 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.028760 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (+) 8139 | 0.029523 |
| 2 1 3 1 | 6 16 1 2 | 39 43 | (-) 8139 | -0.027876 |
| 2 1 3 1 | 7 16 1 2 | 40 43 | (-) 8140 | -0.010027 |
| 2 1 3 1 | 8 16 1 2 | 41 43 | (-) 8141 | -0.011817 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (+) 8143 | 0.008414 |
| 2 1 3 1 | 10 16 1 2 | 43 43 | (-) 8143 | -0.011648 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (+) 8182 | 0.012399 |
| 2 1 3 1 | 1 17 1 2 | 34 44 | (-) 8182 | -0.015631 |
| 2 1 3 1 | 13 19 1 2 | 46 46 | (-) 8290 | 0.006790 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (+) 9776 | 0.007476 |
| 2 1 3 1 | 11 23 1 3 | 44 77 | (-) 9776 | -0.010445 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (+) 9777 | -0.015607 |
| 2 1 3 1 | 12 23 1 3 | 45 77 | (-) 9777 | 0.021805 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (+) 9913 | 0.009084 |
| 2 1 3 1 | 4 26 1 3 | 37 80 | (-) 9913 | -0.009207 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (+) 9914 | 0.006726 |
| 2 1 3 1 | 5 26 1 3 | 38 80 | (-) 9914 | -0.012049 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (+) 9915 | 0.008526 |
| 2 1 3 1 | 6 26 1 3 | 39 80 | (-) 9915 | -0.006748 |
| 2 1 3 1 | 9 26 1 3 | 42 80 | (-) 9918 | 0.008516 |
| 3 2 2 2 | 13 2 1 1 | 31 83 | (+) 10051 | 0.010406 |
| 2 2 3 2 | 13 4 1 1 | 46 85 | (+) 10162 | -0.012399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.197527
Printed all double excitations greater than 0.006270
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.8279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.0516 %
Double Excitation Contribution (+/-): 0.7104 % / 3.2380 %
||T1||/||T2|| : 4.9322
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.667844 |
| 3 2 | 1 1 | 19 | | -0.667845 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.097528 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.196012
Printed all double excitations greater than 0.039741
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.9651 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.1386 %
Double Excitation Contribution (+/-): 2.0099 % / 78.8515 %
||T1||/||T2|| : 0.4865
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.298886 |
| 3 2 | 1 1 | 19 | | -0.298886 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.776109 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.279910 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.279910 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9684
Printed all single excitations greater than 0.087495
Printed all double excitations greater than 0.179846
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 111
Number of t2 amplitudes : 13554
Total number of amplitudes in ccsd : 13665
Iter. 1: Coupled cluster RSTAR energy : -124.4542944040535275
Iter. 1: Coupled cluster CC3 energy : -124.4689009107203219
Iter. 2: Coupled cluster CC3 energy : -124.4680850765987685
Iter. 3: Coupled cluster CC3 energy : -124.4689108227723580
Iter. 4: Coupled cluster CC3 energy : -124.4692497929410706
Iter. 5: Coupled cluster CC3 energy : -124.4692230396737500
Iter. 6: Coupled cluster CC3 energy : -124.4692040994056015
Iter. 7: Coupled cluster CC3 energy : -124.4692095451821814
Iter. 8: Coupled cluster CC3 energy : -124.4692083408274357
Iter. 9: Coupled cluster CC3 energy : -124.4692083330581198
CC3 energy converged to within 0.10D-07 is -124.469208333058
Final 2-norm of the CC vector function: 5.03797717D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4542944041
Total CC3 energy: -124.4692083331
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 13665
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.389504
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3125057508 8.5037140519
2 0.3287582116 8.9459660083
3 0.3770955638 10.2612922696
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.156702582291061
@@ 1 2 -124.140450121448382
@@ 1 3 -124.092112769289358
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5037 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5050 %
Double Excitation Contribution : 14.4950 %
||T1||/||T2|| : 2.4288
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.626601 |
| 3 3 | 1 1 | 97 | | -0.626601 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.081681 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.081681 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.103304 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.103304 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.097026 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.097026 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9158
Printed all single excitations greater than 0.184938
Printed all double excitations greater than 0.076145
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7120 %
Double Excitation Contribution : 12.2880 %
||T1||/||T2|| : 2.6717
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.571285 |
| 1 1 | 3 3 | 57 | | 0.188098 |
| 2 2 | 1 1 | 82 | | 0.479123 |
| 3 3 | 1 1 | 97 | | 0.479123 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.082964 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.082964 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.084335 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.148437 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.084335 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9332
Printed all single excitations greater than 0.187309
Printed all double excitations greater than 0.070108
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8283 %
Double Excitation Contribution : 16.1717 %
||T1||/||T2|| : 2.2768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.630898 |
| 1 1 | 2 3 | 56 | | -0.436654 |
| 2 2 | 1 1 | 82 | | -0.318389 |
| 3 3 | 1 1 | 97 | | -0.318389 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.103125 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.153640 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.135108 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.153640 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.135108 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.183116
Printed all double excitations greater than 0.080428
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= 0.377096
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312614 8.506663
2 0.328939 8.950873
3 0.377178 10.263532
Converged root to diff. -0.000082 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.092030478839135
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.5503 %
Double Excitation Contribution : 14.4497 %
||T1||/||T2|| : 2.4332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.626776 |
| 3 3 | 1 1 | 97 | | -0.626776 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.081475 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.081475 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.102943 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.102943 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.096940 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.096940 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9159
Printed all single excitations greater than 0.184987
Printed all double excitations greater than 0.076025
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.7806 %
Double Excitation Contribution : 12.2194 %
||T1||/||T2|| : 2.6802
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.571645 |
| 1 1 | 3 3 | 57 | | 0.188145 |
| 2 2 | 1 1 | 82 | | 0.479256 |
| 3 3 | 1 1 | 97 | | 0.479256 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.082723 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.082723 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.083938 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.147536 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.083938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9333
Printed all single excitations greater than 0.187383
Printed all double excitations greater than 0.069913
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.2635 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.8565 %
Double Excitation Contribution : 16.1435 %
||T1||/||T2|| : 2.2791
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.630037 |
| 1 1 | 2 3 | 56 | | -0.436548 |
| 2 2 | 1 1 | 82 | | -0.319459 |
| 3 3 | 1 1 | 97 | | -0.319459 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | 0.102751 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | -0.153518 |
| 2 2 1 1 | 2 1 3 3 | 32 31 | 6743 | -0.135050 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.153518 |
| 3 3 1 1 | 2 1 3 3 | 32 31 | 9824 | -0.135050 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.183146
Printed all double excitations greater than 0.080358
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= 0.328939
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313031 8.518019
2 0.329611 8.969174
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= 0.329611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313030 8.517992
2 0.329606 8.969035
Converged root to diff. 0.000005 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.139602362088340
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7445 %
Double Excitation Contribution : 14.2555 %
||T1||/||T2|| : 2.4525
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.627572 |
| 3 3 | 1 1 | 97 | | -0.627572 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.080623 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.080623 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.101652 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.101652 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.096148 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.096148 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9164
Printed all single excitations greater than 0.185197
Printed all double excitations greater than 0.075513
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.9690 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.0351 %
Double Excitation Contribution : 11.9649 %
||T1||/||T2|| : 2.7125
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.572657 |
| 1 1 | 3 3 | 57 | | 0.188406 |
| 2 2 | 1 1 | 82 | | 0.479882 |
| 3 3 | 1 1 | 97 | | 0.479882 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.081730 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | 0.081730 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.082509 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | 4738 | -0.144299 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | -0.082509 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9337
Printed all single excitations greater than 0.187654
Printed all double excitations greater than 0.069181
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313162 8.521564
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313162 8.521559
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.156046785821673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7983 %
Double Excitation Contribution : 14.2017 %
||T1||/||T2|| : 2.4579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.627787 |
| 3 3 | 1 1 | 97 | | -0.627787 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | 3376 | 0.080393 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | 4711 | -0.080393 |
| 2 2 2 2 | 1 1 1 1 | 82 82 | 3403 | -0.101227 |
| 3 3 3 3 | 1 1 1 1 | 97 97 | 4753 | 0.101227 |
| 2 2 1 1 | 1 1 3 3 | 31 31 | 6712 | 0.096033 |
| 3 3 1 1 | 1 1 3 3 | 31 31 | 9793 | -0.096033 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9166
Printed all single excitations greater than 0.185255
Printed all double excitations greater than 0.075370
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 27219
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.320870
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2935908269 7.9890127909
2 0.3020073028 8.2180367495
3 0.3109122535 8.4603527852
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.175617506172159
@@ 1 2 -124.167201030301726
@@ 1 3 -124.158296079571343
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5979 %
Double Excitation Contribution (+/-): 0.3342 % / 1.0679 %
||T1||/||T2|| : 8.3859
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.880866 |
| 1 1 | 3 3 | 57 | | 0.427394 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.024280 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198593
Printed all double excitations greater than 0.023682
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6830 %
Double Excitation Contribution (+/-): 2.0637 % / 2.2532 %
||T1||/||T2|| : 4.7079
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656848 |
| 3 3 | 1 1 | 97 | | -0.656848 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.043629 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.043629 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.082301 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.195635
Printed all double excitations greater than 0.041555
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4093 %
Double Excitation Contribution (+/-): 1.2165 % / 3.3741 %
||T1||/||T2|| : 4.5589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661738 |
| 3 3 | 1 1 | 97 | | -0.661738 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042995 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.042995 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.092416 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195355
Printed all double excitations greater than 0.042852
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= 0.310912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293639 7.990333
2 0.302044 8.219038
3 0.310963 8.461740
Converged root to diff. -0.000051 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -124.158245110928590
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9903 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5993 %
Double Excitation Contribution (+/-): 0.3337 % / 1.0669 %
||T1||/||T2|| : 8.3902
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.880858 |
| 1 1 | 3 3 | 57 | | 0.427405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.024277 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198594
Printed all double excitations greater than 0.023670
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.6964 %
Double Excitation Contribution (+/-): 2.0544 % / 2.2491 %
||T1||/||T2|| : 4.7156
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656899 |
| 3 3 | 1 1 | 97 | | -0.656899 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.043555 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.043555 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.081974 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9346
Printed all single excitations greater than 0.195649
Printed all double excitations greater than 0.041490
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 8.4617 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4236 %
Double Excitation Contribution (+/-): 1.2132 % / 3.3632 %
||T1||/||T2|| : 4.5663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | 0.661799 |
| 3 3 | 1 1 | 97 | | -0.661799 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | -0.042941 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.042941 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (-) 4738 | -0.092098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042785
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= 0.302044
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293685 7.991587
2 0.302084 8.220125
Converged root to diff. -0.000040 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -124.167124273884255
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9916 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6015 %
Double Excitation Contribution (+/-): 0.3332 % / 1.0653 %
||T1||/||T2|| : 8.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.880811 |
| 1 1 | 3 3 | 57 | | 0.427426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.024272 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023652
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.2201 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7089 %
Double Excitation Contribution (+/-): 2.0461 % / 2.2450 %
||T1||/||T2|| : 4.7227
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 82 | | -0.656948 |
| 3 3 | 1 1 | 97 | | -0.656948 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 82 55 | (-) 3376 | 0.043479 |
| 3 1 3 1 | 1 1 1 3 | 97 55 | (-) 4711 | 0.043479 |
| 3 2 3 2 | 1 1 1 1 | 97 82 | (+) 4738 | 0.081695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9347
Printed all single excitations greater than 0.195662
Printed all double excitations greater than 0.041430
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.293685
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.293710 7.992263
Converged root to diff. -0.000025 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.175498058628918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.9923 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6015 %
Double Excitation Contribution (+/-): 0.3332 % / 1.0653 %
||T1||/||T2|| : 8.3966
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 55 | | 0.880811 |
| 1 1 | 3 3 | 57 | | 0.427426 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 56 55 | (-) 1595 | -0.024272 |
| 1 1 1 1 | 3 1 3 3 | 57 55 | (-) 1651 | -0.025856 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.198597
Printed all double excitations greater than 0.023652
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.451782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201363918 5.9902159370
2 0.4143407250 11.2747846607
3 0.4452304206 12.1153360362
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.249071941216840
@@ 2 2 -124.054867608097950
@@ 2 3 -124.023977912484284
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0180 %
Double Excitation Contribution : 6.9820 %
||T1||/||T2|| : 3.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.919524 |
| 2 1 | 2 3 | 32 | | 0.221799 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.055323 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059656 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094374 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.095001 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066058 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4703 %
Double Excitation Contribution : 26.5297 %
||T1||/||T2|| : 1.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.197670 |
| 2 1 | 1 2 | 16 | | 0.755687 |
| 2 1 | 2 2 | 17 | | 0.201116 |
| 2 1 | 2 3 | 32 | | -0.213511 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.138778 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109394 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.282628 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.168875 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.130946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.171430
Printed all double excitations greater than 0.103014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7485 %
Double Excitation Contribution : 15.2515 %
||T1||/||T2|| : 2.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.722314 |
| 1 2 | 3 1 | 48 | | 0.257247 |
| 2 1 | 2 3 | 32 | | -0.462060 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.148170 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108588 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.090808 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.097315 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.103302 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.128644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078106
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= 0.445230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220158 5.990795
2 0.414455 11.277886
3 0.445266 12.116298
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.023942556434093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0221 %
Double Excitation Contribution : 6.9779 %
||T1||/||T2|| : 3.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.919537 |
| 2 1 | 2 3 | 32 | | 0.221813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.055301 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059580 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094369 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.095003 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066051 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192896
Printed all double excitations greater than 0.052831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5582 %
Double Excitation Contribution : 26.4418 %
||T1||/||T2|| : 1.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.198189 |
| 2 1 | 1 2 | 16 | | 0.756091 |
| 2 1 | 2 2 | 17 | | 0.201199 |
| 2 1 | 2 3 | 32 | | -0.213348 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.138825 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109457 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.281879 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.168270 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.130603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.171532
Printed all double excitations greater than 0.102843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7905 %
Double Excitation Contribution : 15.2095 %
||T1||/||T2|| : 2.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | 0.722505 |
| 1 2 | 3 1 | 48 | | 0.257190 |
| 2 1 | 2 3 | 32 | | -0.462168 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.148176 |
| 2 1 1 1 | 7 12 1 3 | 7 66 | 5077 | -0.108419 |
| 2 1 1 1 | 7 12 2 3 | 22 66 | 5092 | -0.090612 |
| 1 1 2 1 | 13 11 1 3 | 58 65 | 5050 | 0.097125 |
| 1 1 2 1 | 15 11 1 3 | 60 65 | 5052 | 0.103192 |
| 2 3 3 1 | 10 15 1 2 | 43 30 | 10093 | -0.128111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.184163
Printed all double excitations greater than 0.077999
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= 0.414455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220254 5.993417
2 0.414962 11.291678
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= 0.414962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220253 5.993380
2 0.414954 11.291468
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.054254515099473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0434 %
Double Excitation Contribution : 6.9566 %
||T1||/||T2|| : 3.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.919607 |
| 2 1 | 2 3 | 32 | | 0.221933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.055209 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.059183 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094288 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.094972 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.066022 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9604 %
Double Excitation Contribution : 26.0396 %
||T1||/||T2|| : 1.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.200905 |
| 2 1 | 1 2 | 16 | | 0.757646 |
| 2 1 | 2 2 | 17 | | 0.201542 |
| 2 1 | 2 3 | 32 | | -0.213364 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.139473 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.110003 |
| 1 1 2 1 | 13 17 1 2 | 58 44 | 3412 | 0.278217 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | 3427 | 0.165470 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | 11263 | 0.128643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.172000
Printed all double excitations greater than 0.102058
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220808 6.008479
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220806 6.008446
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 -124.248402010698896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1603 %
Double Excitation Contribution : 6.8397 %
||T1||/||T2|| : 3.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.919927 |
| 2 1 | 2 3 | 32 | | 0.222891 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.054693 |
| 2 1 1 1 | 1 23 3 1 | 31 23 | 1747 | 0.057053 |
| 2 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093893 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.094765 |
| 2 1 1 1 | 4 17 3 2 | 34 44 | 3388 | -0.065849 |
| 4 3 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052306
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.433133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1218230686 3.3149743244
2 0.3852781926 10.4839529270
3 0.4248981655 11.5620672311
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.347385264491152
@@ 2 2 -124.083930140441737
@@ 2 3 -124.044310167574466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2457 %
Double Excitation Contribution (+/-): 0.1169 % / 0.6374 %
||T1||/||T2|| : 11.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933098 |
| 2 1 | 2 3 | 32 | | 0.336394 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025289 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2861 %
Double Excitation Contribution (+/-): 2.1060 % / 6.6080 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.891208 |
| 2 1 | 2 2 | 17 | | 0.283938 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.061922 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.103287 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.124449 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.111238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0466 %
Double Excitation Contribution (+/-): 7.0237 % / 18.9296 %
||T1||/||T2|| : 1.6891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.737246 |
| 1 2 | 3 1 | 48 | | -0.303367 |
| 2 1 | 1 2 | 16 | | -0.174893 |
| 2 1 | 2 3 | 32 | | -0.197841 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.106206 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.225427 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.192981 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.276055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.172101
Printed all double excitations greater than 0.101889
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= 0.424898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121832 3.315208
2 0.385409 10.487504
3 0.425168 11.569413
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= 0.425168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121832 3.315204
2 0.385409 10.487510
3 0.425165 11.569340
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -124.044042900532276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2462 %
Double Excitation Contribution (+/-): 0.1168 % / 0.6371 %
||T1||/||T2|| : 11.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933090 |
| 2 1 | 2 3 | 32 | | 0.336423 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025298 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3878 %
Double Excitation Contribution (+/-): 2.0746 % / 6.5376 %
||T1||/||T2|| : 3.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.891624 |
| 2 1 | 2 2 | 17 | | 0.284062 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.061866 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.102065 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.123273 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.110020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2755 %
Double Excitation Contribution (+/-): 6.6436 % / 18.0808 %
||T1||/||T2|| : 1.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 46 | | -0.749092 |
| 1 2 | 3 1 | 48 | | -0.307289 |
| 2 1 | 2 3 | 32 | | -0.189578 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 13 17 1 2 | 58 44 | (-) 3412 | 0.104996 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.218664 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.187505 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.268056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.173523
Printed all double excitations greater than 0.099447
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= 0.385409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121891 3.316817
2 0.385978 10.502997
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= 0.385978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121891 3.316810
2 0.385980 10.503040
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -124.083228697773308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2504 %
Double Excitation Contribution (+/-): 0.1159 % / 0.6336 %
||T1||/||T2|| : 11.5069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.933055 |
| 2 1 | 2 3 | 32 | | 0.336574 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025245 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8396 %
Double Excitation Contribution (+/-): 1.9363 % / 6.2241 %
||T1||/||T2|| : 3.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 16 | | 0.893414 |
| 2 1 | 2 2 | 17 | | 0.284709 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.057926 |
| 2 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.061645 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (+) 3427 | 0.096533 |
| 4 1 3 1 | 1 17 1 2 | 73 44 | (-) 3427 | -0.117720 |
| 4 1 1 3 | 1 4 3 1 | 13 55 | (-) 11263 | -0.104516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057133
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122214 3.325617
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122214 3.325615
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 -124.346994244336102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1115 % / 0.6156 %
||T1||/||T2|| : 11.6851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 31 | | 0.932835 |
| 2 1 | 2 3 | 32 | | 0.337460 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025014 |
| 2 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 12480
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.451782
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2201363918 5.9902159370
2 0.4143407250 11.2747846607
3 0.4452304206 12.1153360362
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.249071941216840
@@ 3 2 -124.054867608097950
@@ 3 3 -124.023977912484298
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9902 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0180 %
Double Excitation Contribution : 6.9820 %
||T1||/||T2|| : 3.6500
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.919524 |
| 3 1 | 2 3 | 32 | | 0.221799 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.055323 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094374 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.095001 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.066058 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059656 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066058 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192892
Printed all double excitations greater than 0.052847
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2748 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4703 %
Double Excitation Contribution : 26.5297 %
||T1||/||T2|| : 1.6641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.197670 |
| 3 1 | 1 2 | 16 | | 0.755687 |
| 3 1 | 2 2 | 17 | | 0.201116 |
| 3 1 | 2 3 | 32 | | -0.213511 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.138778 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109394 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.168875 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.282628 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.130946 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9235
Printed all single excitations greater than 0.171430
Printed all double excitations greater than 0.103014
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1153 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7485 %
Double Excitation Contribution : 15.2515 %
||T1||/||T2|| : 2.3573
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.722314 |
| 1 3 | 3 1 | 54 | | 0.257247 |
| 3 1 | 2 3 | 32 | | -0.462060 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.148170 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.097315 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.103302 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.090808 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108588 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.128644 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9381
Printed all single excitations greater than 0.184118
Printed all double excitations greater than 0.078106
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= 0.445230
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220158 5.990795
2 0.414455 11.277886
3 0.445266 12.116298
Converged root to diff. -0.000035 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.023942556434093
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9908 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0221 %
Double Excitation Contribution : 6.9779 %
||T1||/||T2|| : 3.6512
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.919537 |
| 3 1 | 2 3 | 32 | | 0.221813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.055301 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094369 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.095003 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.066051 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059580 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066051 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9633
Printed all single excitations greater than 0.192896
Printed all double excitations greater than 0.052831
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.5582 %
Double Excitation Contribution : 26.4418 %
||T1||/||T2|| : 1.6679
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.198189 |
| 3 1 | 1 2 | 16 | | 0.756091 |
| 3 1 | 2 2 | 17 | | 0.201199 |
| 3 1 | 2 3 | 32 | | -0.213348 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.138825 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.109457 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.168270 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.281879 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.130603 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9236
Printed all single excitations greater than 0.171532
Printed all double excitations greater than 0.102843
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.1163 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.7905 %
Double Excitation Contribution : 15.2095 %
||T1||/||T2|| : 2.3611
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | 0.722505 |
| 1 3 | 3 1 | 54 | | 0.257190 |
| 3 1 | 2 3 | 32 | | -0.462168 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 17 3 2 | 32 44 | 3386 | -0.148176 |
| 3 1 1 1 | 7 20 2 3 | 22 74 | 5716 | 0.097125 |
| 3 1 1 1 | 9 20 2 3 | 24 74 | 5718 | 0.103192 |
| 4 1 2 1 | 4 20 1 3 | 49 74 | 5743 | -0.090612 |
| 1 1 3 1 | 13 20 1 3 | 64 74 | 5758 | -0.108419 |
| 4 1 1 2 | 1 10 3 1 | 13 55 | 11263 | -0.128111 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9382
Printed all single excitations greater than 0.184163
Printed all double excitations greater than 0.077999
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= 0.414455
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220254 5.993417
2 0.414962 11.291678
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= 0.414962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220253 5.993380
2 0.414954 11.291468
Converged root to diff. 0.000008 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.054254515099473
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.9934 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0434 %
Double Excitation Contribution : 6.9566 %
||T1||/||T2|| : 3.6572
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.919607 |
| 3 1 | 2 3 | 32 | | 0.221933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.055209 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.094288 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.094972 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.066022 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.059183 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.066022 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9634
Printed all single excitations greater than 0.192918
Printed all double excitations greater than 0.052751
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2915 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.9604 %
Double Excitation Contribution : 26.0396 %
||T1||/||T2|| : 1.6853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.200905 |
| 3 1 | 1 2 | 16 | | 0.757646 |
| 3 1 | 2 2 | 17 | | 0.201542 |
| 3 1 | 2 3 | 32 | | -0.213364 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.139473 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.110003 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | 3412 | 0.165470 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | 3427 | 0.278217 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | 10093 | 0.128643 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9238
Printed all single excitations greater than 0.172000
Printed all double excitations greater than 0.102058
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220253
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220808 6.008479
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.220808
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.220806 6.008446
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 -124.248402010698896
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.0084 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1603 %
Double Excitation Contribution : 6.8397 %
||T1||/||T2|| : 3.6906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.919927 |
| 3 1 | 2 3 | 32 | | 0.222891 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | 1722 | -0.054693 |
| 3 1 1 1 | 1 17 3 2 | 31 44 | 3385 | -0.093893 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | 3387 | -0.094765 |
| 3 1 1 1 | 4 17 3 2 | 34 44 | 3388 | 0.065849 |
| 4 1 2 1 | 1 23 1 1 | 46 23 | 1762 | 0.057053 |
| 4 2 1 1 | 1 6 2 2 | 7 21 | 9625 | -0.065849 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.193039
Printed all double excitations greater than 0.052306
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 24882
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.433133
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1218230686 3.3149743244
2 0.3852781926 10.4839529270
3 0.4248981655 11.5620672311
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.347385264491152
@@ 3 2 -124.083930140441737
@@ 3 3 -124.044310167574466
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2457 %
Double Excitation Contribution (+/-): 0.1169 % / 0.6374 %
||T1||/||T2|| : 11.4705
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933098 |
| 3 1 | 2 3 | 32 | | 0.336394 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025289 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026384 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199244
Printed all double excitations greater than 0.017370
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4840 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2861 %
Double Excitation Contribution (+/-): 2.1060 % / 6.6080 %
||T1||/||T2|| : 3.2367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.891208 |
| 3 1 | 2 2 | 17 | | 0.283938 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.061922 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.124449 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.103287 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.111238 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191088
Printed all double excitations greater than 0.059039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5621 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 74.0466 %
Double Excitation Contribution (+/-): 7.0237 % / 18.9296 %
||T1||/||T2|| : 1.6891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.737246 |
| 1 3 | 3 1 | 54 | | -0.303367 |
| 3 1 | 1 2 | 16 | | -0.174893 |
| 3 1 | 2 3 | 32 | | -0.197841 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.192981 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.106206 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.225427 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.276055 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9385
Printed all single excitations greater than 0.172101
Printed all double excitations greater than 0.101889
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= 0.424898
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121832 3.315208
2 0.385409 10.487504
3 0.425168 11.569413
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= 0.425168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121832 3.315204
2 0.385409 10.487510
3 0.425165 11.569340
Converged root to diff. 0.000003 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -124.044042900532276
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3152 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2462 %
Double Excitation Contribution (+/-): 0.1168 % / 0.6371 %
||T1||/||T2|| : 11.4741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933090 |
| 3 1 | 2 3 | 32 | | 0.336423 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025298 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026391 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199245
Printed all double excitations greater than 0.017365
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.4875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.3878 %
Double Excitation Contribution (+/-): 2.0746 % / 6.5376 %
||T1||/||T2|| : 3.2575
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.891624 |
| 3 1 | 2 2 | 17 | | 0.284062 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.061866 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.123273 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.102065 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.110020 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.191194
Printed all double excitations greater than 0.058693
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5693 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 75.2755 %
Double Excitation Contribution (+/-): 6.6436 % / 18.0808 %
||T1||/||T2|| : 1.7449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 52 | | -0.749092 |
| 1 3 | 3 1 | 54 | | -0.307289 |
| 3 1 | 2 3 | 32 | | -0.189578 |
+-----------------------------------------------------------------------------+
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.187505 |
| 1 1 3 1 | 22 17 1 2 | 73 44 | (-) 3427 | 0.104996 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.218664 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.268056 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9259
Printed all single excitations greater than 0.173523
Printed all double excitations greater than 0.099447
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= 0.385409
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121891 3.316817
2 0.385978 10.502997
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= 0.385978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.121891 3.316810
2 0.385980 10.503040
Converged root to diff. -0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -124.083228697773308
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3168 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2504 %
Double Excitation Contribution (+/-): 0.1159 % / 0.6336 %
||T1||/||T2|| : 11.5069
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.933055 |
| 3 1 | 2 3 | 32 | | 0.336574 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025245 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9926
Printed all single excitations greater than 0.199249
Printed all double excitations greater than 0.017316
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 10.5030 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8396 %
Double Excitation Contribution (+/-): 1.9363 % / 6.2241 %
||T1||/||T2|| : 3.3548
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 16 | | 0.893414 |
| 3 1 | 2 2 | 17 | | 0.284709 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 23 1 1 | 4 23 | (-) 1720 | -0.057926 |
| 3 1 1 1 | 6 23 1 1 | 6 23 | (-) 1722 | -0.061645 |
| 1 1 3 1 | 7 17 1 2 | 58 44 | (-) 3412 | -0.117720 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (+) 10093 | -0.096533 |
| 2 2 3 1 | 10 15 1 2 | 43 30 | (-) 10093 | -0.104516 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.191666
Printed all double excitations greater than 0.057133
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.121891
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122214 3.325617
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.122214
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.122214 3.325615
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 -124.346994244336102
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.3256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2730 %
Double Excitation Contribution (+/-): 0.1115 % / 0.6156 %
||T1||/||T2|| : 11.6851
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 31 | | 0.932835 |
| 3 1 | 2 3 | 32 | | 0.337460 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 17 3 2 | 31 44 | (-) 3385 | 0.025014 |
| 3 1 1 1 | 3 17 3 2 | 33 44 | (-) 3387 | 0.026206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9927
Printed all single excitations greater than 0.199272
Printed all double excitations greater than 0.017053
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 11460
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.421421
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3122110470 8.4956947543
2 0.3169158699 8.6237194970
3 0.3840711321 10.4511071405
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.156997286065987
@@ 4 2 -124.152292463198549
@@ 4 3 -124.085137200921494
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4957 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.9832 %
Double Excitation Contribution : 18.0168 %
||T1||/||T2|| : 2.1332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.613495 |
| 3 2 | 1 1 | 19 | | 0.613495 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.191158 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.105425 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.098859 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.105425 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.098859 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9116
Printed all single excitations greater than 0.181089
Printed all double excitations greater than 0.084892
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.5328 %
Double Excitation Contribution : 13.4672 %
||T1||/||T2|| : 2.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.631192 |
| 3 2 | 1 1 | 19 | | 0.631192 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.099632 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.099632 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.099632 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.099632 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.083266 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.083266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9222
Printed all single excitations greater than 0.186046
Printed all double excitations greater than 0.073395
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4511 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9647 %
Double Excitation Contribution : 90.0353 %
||T1||/||T2|| : 0.3327
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.145744 |
| 3 2 | 1 1 | 19 | | 0.145744 |
| 4 1 | 1 3 | 13 | | 0.225400 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.843182 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.276754 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.276754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9785
Printed all single excitations greater than 0.063134
Printed all double excitations greater than 0.189774
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= 0.384071
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312557 8.505095
2 0.317225 8.632123
3 0.384733 10.469104
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= 0.384733
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.312552 8.504962
2 0.317220 8.632000
3 0.384721 10.468790
Converged root to diff. 0.000012 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.084487365201369
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.1873 %
Double Excitation Contribution : 17.8127 %
||T1||/||T2|| : 2.1480
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.614323 |
| 3 2 | 1 1 | 19 | | 0.614323 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.190081 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.104403 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.097819 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.104403 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.097819 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9121
Printed all single excitations greater than 0.181314
Printed all double excitations greater than 0.084410
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6320 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.7068 %
Double Excitation Contribution : 13.2932 %
||T1||/||T2|| : 2.5540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.631890 |
| 3 2 | 1 1 | 19 | | 0.631890 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.098479 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.098479 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.098479 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.098479 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.082641 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.082641 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.186233
Printed all double excitations greater than 0.072920
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 10.4688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.9903 %
Double Excitation Contribution : 90.0097 %
||T1||/||T2|| : 0.3332
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.145610 |
| 3 2 | 1 1 | 19 | | 0.145610 |
| 4 1 | 1 3 | 13 | | 0.226195 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | -0.843188 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | 2372 | -0.276981 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | 2449 | -0.276981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9788
Printed all single excitations greater than 0.063215
Printed all double excitations greater than 0.189747
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= 0.317220
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313129 8.520668
2 0.317742 8.646209
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= 0.317742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313125 8.520575
2 0.317739 8.646123
Converged root to diff. 0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.151469134219568
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5206 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5275 %
Double Excitation Contribution : 17.4725 %
||T1||/||T2|| : 2.1733
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.615706 |
| 3 2 | 1 1 | 19 | | 0.615706 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.188278 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.102705 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.096101 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.102705 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.096101 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.181689
Printed all double excitations greater than 0.083600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.6461 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 86.9965 %
Double Excitation Contribution : 13.0035 %
||T1||/||T2|| : 2.5866
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | -0.633044 |
| 3 2 | 1 1 | 19 | | 0.633044 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.096574 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | 0.096574 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | 0.096574 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.096574 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | 9802 | -0.081527 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | 8137 | 0.081527 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9231
Printed all single excitations greater than 0.186544
Printed all double excitations greater than 0.072121
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.313125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.313162 8.521582
Converged root to diff. -0.000037 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.156045939449797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.5216 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 82.5445 %
Double Excitation Contribution : 17.4555 %
||T1||/||T2|| : 2.1746
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.615772 |
| 3 2 | 1 1 | 19 | | 0.615772 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | 2371 | 0.188231 |
| 4 1 1 1 | 4 17 3 2 | 16 44 | 8164 | -0.102604 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | 9829 | -0.095995 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | 9844 | -0.102604 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | 8179 | -0.095995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9128
Printed all single excitations greater than 0.181708
Printed all double excitations greater than 0.083560
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 22872
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.402962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3103941745 8.4462551401
2 0.3110011324 8.4627713045
3 0.3555457313 9.6748914980
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -124.158814158511873
@@ 4 2 -124.158207200619486
@@ 4 3 -124.113662601781670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2754 %
Double Excitation Contribution (+/-): 1.2461 % / 3.4786 %
||T1||/||T2|| : 4.4906
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661158 |
| 3 2 | 1 1 | 19 | | 0.661158 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.050321 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.044808 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.050321 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.044808 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.043745 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.043745 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9419
Printed all single excitations greater than 0.195218
Printed all double excitations greater than 0.043472
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4628 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8929 %
Double Excitation Contribution (+/-): 1.4132 % / 6.6938 %
||T1||/||T2|| : 3.3667
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.650534 |
| 3 2 | 1 1 | 19 | | -0.650534 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.154575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9329
Printed all single excitations greater than 0.191722
Printed all double excitations greater than 0.056946
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.6749 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.0029 %
Double Excitation Contribution (+/-): 3.8312 % / 63.1659 %
||T1||/||T2|| : 0.7019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.389877 |
| 3 2 | 1 1 | 19 | | -0.389877 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.682459 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.240941 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.240941 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9412
Printed all single excitations greater than 0.114896
Printed all double excitations greater than 0.163704
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= 0.355546
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310699 8.454539
2 0.311430 8.474428
3 0.356605 9.703705
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= 0.356605
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310708 8.454782
2 0.311435 8.474581
3 0.356583 9.703125
Converged root to diff. 0.000021 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -124.112625035798288
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3542 %
Double Excitation Contribution (+/-): 1.2282 % / 3.4175 %
||T1||/||T2|| : 4.5305
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661502 |
| 3 2 | 1 1 | 19 | | 0.661502 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.049529 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043981 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.049529 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043981 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.043341 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.043341 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.195299
Printed all double excitations greater than 0.043108
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4746 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.0702 %
Double Excitation Contribution (+/-): 1.3881 % / 6.5416 %
||T1||/||T2|| : 3.4074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.651230 |
| 3 2 | 1 1 | 19 | | -0.651230 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.152116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9335
Printed all single excitations greater than 0.191906
Printed all double excitations greater than 0.056320
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 9.7031 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 32.6145 %
Double Excitation Contribution (+/-): 3.7908 % / 63.5947 %
||T1||/||T2|| : 0.6957
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.387641 |
| 3 2 | 1 1 | 19 | | -0.387641 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | -0.685512 |
| 3 2 1 1 | 2 1 3 3 | 32 31 | (-) 2372 | -0.242172 |
| 3 2 1 1 | 1 2 3 3 | 31 32 | (-) 2449 | -0.242172 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9422
Printed all single excitations greater than 0.114218
Printed all double excitations greater than 0.164177
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= 0.311435
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310968 8.461868
2 0.311801 8.484541
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= 0.311801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310971 8.461949
2 0.311804 8.484617
Converged root to diff. -0.000003 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -124.157404396904852
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4619 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4232 %
Double Excitation Contribution (+/-): 1.2128 % / 3.3639 %
||T1||/||T2|| : 4.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661802 |
| 3 2 | 1 1 | 19 | | 0.661802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048844 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043269 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.048844 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043269 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.042953 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.042953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042787
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 8.4846 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.2286 %
Double Excitation Contribution (+/-): 1.3670 % / 6.4044 %
||T1||/||T2|| : 3.4449
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.651855 |
| 3 2 | 1 1 | 19 | | -0.651855 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 31 31 | (-) 2371 | 0.149843 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9340
Printed all single excitations greater than 0.192071
Printed all double excitations greater than 0.055755
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.310971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.310964 8.461765
Converged root to diff. 0.000007 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -124.158244196658671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 8.4618 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4232 %
Double Excitation Contribution (+/-): 1.2128 % / 3.3639 %
||T1||/||T2|| : 4.5661
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 34 | | 0.661802 |
| 3 2 | 1 1 | 19 | | 0.661802 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 4 17 3 2 | 16 44 | (-) 8164 | 0.048844 |
| 4 1 1 1 | 1 25 1 3 | 1 79 | (-) 9829 | 0.043269 |
| 4 1 1 1 | 4 25 3 3 | 16 79 | (-) 9844 | 0.048844 |
| 3 1 2 1 | 13 17 1 2 | 31 44 | (-) 8179 | 0.043269 |
| 3 1 2 1 | 4 24 1 3 | 22 78 | (-) 9802 | -0.042953 |
| 2 1 3 1 | 4 16 1 2 | 37 43 | (-) 8137 | -0.042953 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.195370
Printed all double excitations greater than 0.042787
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1089218731
Total MP2 energy: -124.4423406144
Total CC2 energy: -124.4510635367
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3067056 | 8.34588 | 67314.087 | 92.50 |
| ^1A1 | 2 | 0.3155253 | 8.58588 | 69249.808 | 91.03 |
| ^1A1 | 3 | 0.3736571 | 10.16773 | 82008.257 | 95.28 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2902554 | 7.89825 | 63703.698 | 98.27 |
| ^3A1 | 2 | 0.2956349 | 8.04463 | 64884.354 | 98.06 |
| ^3A1 | 3 | 0.3016458 | 8.20820 | 66203.603 | 97.10 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2203391 | 5.99573 | 48358.848 | 96.40 |
| ^1B1 | 2 | 0.4286170 | 11.66326 | 94070.550 | 92.52 |
| ^1B1 | 3 | 0.4449638 | 12.10808 | 97658.275 | 93.08 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1129551 | 3.07366 | 24790.771 | 99.62 |
| ^3B1 | 2 | 0.3899424 | 10.61087 | 85582.457 | 97.51 |
| ^3B1 | 3 | 0.4270984 | 11.62194 | 93737.265 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2203391 | 5.99573 | 48358.848 | 96.40 |
| ^1B2 | 2 | 0.4286170 | 11.66326 | 94070.550 | 92.52 |
| ^1B2 | 3 | 0.4449638 | 12.10808 | 97658.275 | 93.08 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1129551 | 3.07366 | 24790.771 | 99.62 |
| ^3B2 | 2 | 0.3899424 | 10.61087 | 85582.457 | 97.51 |
| ^3B2 | 3 | 0.4270984 | 11.62194 | 93737.265 | 97.69 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3067065 | 8.34591 | 67314.290 | 90.83 |
| ^1A2 | 2 | 0.3078894 | 8.37810 | 67573.911 | 91.47 |
| ^1A2 | 3 | 0.5836822 | 15.88280 | 128103.439 | 90.79 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3016462 | 8.20821 | 66203.683 | 97.10 |
| ^3A2 | 2 | 0.3073576 | 8.36363 | 67457.204 | 96.85 |
| ^3A2 | 3 | 0.5845868 | 15.90742 | 128301.966 | 96.53 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1443579857
2 ^1A1 -124.1355381902
3 ^1A1 -124.0774064205
1 ^3A1 -124.1608081303
2 ^3A1 -124.1554286667
3 ^3A1 -124.1494177240
1 ^1B1 -124.2307244088
2 ^1B1 -124.0224465676
3 ^1B1 -124.0060996928
1 ^3B1 -124.3381084723
2 ^3B1 -124.0611211688
3 ^3B1 -124.0239651265
1 ^1B2 -124.2307244088
2 ^1B2 -124.0224465676
3 ^1B2 -124.0060996928
1 ^3B2 -124.3381084723
2 ^3B2 -124.0611211688
3 ^3B2 -124.0239651265
1 ^1A2 -124.1443570610
2 ^1A2 -124.1431741431
3 ^1A2 -123.8673813152
1 ^3A2 -124.1494173599
2 ^3A2 -124.1437058958
3 ^3A2 -123.8664767621
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4510635367
Total CCSD energy: -124.4542944041
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3257948 | 8.86533 | 71503.697 | 91.05 |
| ^1A1 | 2 | 0.3466062 | 9.43163 | 76071.266 | 93.79 |
| ^1A1 | 3 | 0.3895038 | 10.59894 | 85486.197 | 88.82 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2993879 | 8.14676 | 65708.059 | 99.01 |
| ^3A1 | 2 | 0.3097502 | 8.42873 | 67982.307 | 97.67 |
| ^3A1 | 3 | 0.3208699 | 8.73131 | 70422.807 | 97.54 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2225131 | 6.05489 | 48835.975 | 94.21 |
| ^1B1 | 2 | 0.4354883 | 11.85024 | 95578.634 | 88.59 |
| ^1B1 | 3 | 0.4517818 | 12.29361 | 99154.641 | 91.30 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1208406 | 3.28824 | 26521.449 | 99.44 |
| ^3B1 | 2 | 0.3991872 | 10.86244 | 87611.453 | 97.35 |
| ^3B1 | 3 | 0.4331329 | 11.78615 | 95061.688 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2225131 | 6.05489 | 48835.975 | 94.21 |
| ^1B2 | 2 | 0.4354883 | 11.85024 | 95578.634 | 88.59 |
| ^1B2 | 3 | 0.4517818 | 12.29361 | 99154.641 | 91.30 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1208406 | 3.28824 | 26521.449 | 99.44 |
| ^3B2 | 2 | 0.3991872 | 10.86244 | 87611.453 | 97.35 |
| ^3B2 | 3 | 0.4331329 | 11.78615 | 95061.688 | 97.77 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3257925 | 8.86526 | 71503.179 | 89.16 |
| ^1A2 | 2 | 0.3298533 | 8.97577 | 72394.438 | 92.86 |
| ^1A2 | 3 | 0.4214210 | 11.46745 | 92491.212 | 11.49 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3208702 | 8.73132 | 70422.872 | 97.54 |
| ^3A2 | 2 | 0.3244212 | 8.82795 | 71202.213 | 96.05 |
| ^3A2 | 3 | 0.4029616 | 10.96514 | 88439.852 | 19.14 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1284995837
2 ^1A1 -124.1076882107
3 ^1A1 -124.0647906265
1 ^3A1 -124.1549064565
2 ^3A1 -124.1445442203
3 ^3A1 -124.1334244840
1 ^1B1 -124.2317813258
2 ^1B1 -124.0188061013
3 ^1B1 -124.0025126128
1 ^3B1 -124.3334537894
2 ^3B1 -124.0551072490
3 ^3B1 -124.0211614780
1 ^1B2 -124.2317813258
2 ^1B2 -124.0188061013
3 ^1B2 -124.0025126128
1 ^3B2 -124.3334537894
2 ^3B2 -124.0551072490
3 ^3B2 -124.0211614780
1 ^1A2 -124.1285019473
2 ^1A2 -124.1244410691
3 ^1A2 -124.0328734305
1 ^3A2 -124.1334241855
2 ^3A2 -124.1298732459
3 ^3A2 -124.0513327854
Total SCF energy: -124.1089218731
Total RSTAR energy: -124.4542944041
Total CC3 energy: -124.4692083331
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3131615 | 8.52156 | 68731.015 | 85.80 |
| ^1A1 | 2 | 0.3296060 | 8.96903 | 72340.148 | 88.04 |
| ^1A1 | 3 | 0.3771779 | 10.26353 | 82780.970 | 83.86 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.2937103 | 7.99226 | 64461.954 | 98.60 |
| ^3A1 | 2 | 0.3020841 | 8.22013 | 66299.787 | 95.71 |
| ^3A1 | 3 | 0.3109632 | 8.46174 | 68248.538 | 95.42 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2208063 | 6.00845 | 48461.386 | 93.16 |
| ^1B1 | 2 | 0.4149538 | 11.29147 | 91071.835 | 73.96 |
| ^1B1 | 3 | 0.4452658 | 12.11630 | 97724.541 | 84.79 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1222141 | 3.32561 | 26822.892 | 99.27 |
| ^3B1 | 2 | 0.3859796 | 10.50304 | 84712.737 | 91.84 |
| ^3B1 | 3 | 0.4251654 | 11.56934 | 93313.026 | 75.28 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2208063 | 6.00845 | 48461.386 | 93.16 |
| ^1B2 | 2 | 0.4149538 | 11.29147 | 91071.835 | 73.96 |
| ^1B2 | 3 | 0.4452658 | 12.11630 | 97724.541 | 84.79 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1222141 | 3.32561 | 26822.892 | 99.27 |
| ^3B2 | 2 | 0.3859796 | 10.50304 | 84712.737 | 91.84 |
| ^3B2 | 3 | 0.4251654 | 11.56934 | 93313.026 | 75.28 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.3131624 | 8.52158 | 68731.200 | 82.54 |
| ^1A2 | 2 | 0.3177392 | 8.64612 | 69735.693 | 87.00 |
| ^1A2 | 3 | 0.3847210 | 10.46879 | 84436.492 | 9.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3109641 | 8.46176 | 68248.739 | 95.42 |
| ^3A2 | 2 | 0.3118039 | 8.48462 | 68433.053 | 92.23 |
| ^3A2 | 3 | 0.3565833 | 9.70313 | 78260.987 | 32.61 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -124.1560467858
2 ^1A1 -124.1396023621
3 ^1A1 -124.0920304788
1 ^3A1 -124.1754980586
2 ^3A1 -124.1671242739
3 ^3A1 -124.1582451109
1 ^1B1 -124.2484020107
2 ^1B1 -124.0542545151
3 ^1B1 -124.0239425564
1 ^3B1 -124.3469942443
2 ^3B1 -124.0832286978
3 ^3B1 -124.0440429005
1 ^1B2 -124.2484020107
2 ^1B2 -124.0542545151
3 ^1B2 -124.0239425564
1 ^3B2 -124.3469942443
2 ^3B2 -124.0832286978
3 ^3B2 -124.0440429005
1 ^1A2 -124.1560459394
2 ^1A2 -124.1514691342
3 ^1A2 -124.0844873652
1 ^3A2 -124.1582441967
2 ^3A2 -124.1574043969
3 ^3A2 -124.1126250358
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 15383.565 1589.540
Date and time (Linux) : Wed Oct 9 16:52:54 2019
Host name : nazare064.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 4 hours 16 minutes 25 seconds
Total wall time used in DALTON: 26 minutes 30 seconds
Date and time (Linux) : Wed Oct 9 16:52:54 2019
Host name : nazare064.cluster
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