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BSE-PES/Data/diatomics/BF/DZ/bf_bf-21.out
Pierre-Francois Loos 6ff9ad3d11 revision
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:31:58 2019
Host name : nazare087.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
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 2.100
*******************************************************************
*********** 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-pVDZ"
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-pVDZ"
SYMADD: Requested addition of symmetry
--------------------------------------
Symmetry test threshold: 5.00E-06
@ The molecule is centered at center of mass and rotated
@ so principal axes of inertia are along coordinate axes.
Symmetry class found: C(oo,v)
Symmetry Independent Centres
----------------------------
9 : 0.00000000 0.00000000 0.77045339 Isotope 1
5 : 0.00000000 0.00000000 -1.32954661 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-pVDZ" from the basis set library.
label atoms charge prim cont basis
----------------------------------------------------------------------
B 1 5.0000 27 15 [9s4p1d|3s2p1d]
F 1 9.0000 27 15 [9s4p1d|3s2p1d]
----------------------------------------------------------------------
total: 2 14.0000 54 30
----------------------------------------------------------------------
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 -1.3295466052
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.7704533948
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 : 1.111272 0.000000
Max interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.1113 Angstrom ( 2.1000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.111272
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 8.607659 0.000000 1.000000 0.000000
IC 8.607659 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 58712.72 MHz ( 1.958445 cm-1)
@ Nuclear repulsion energy : 21.428571428571 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 16 6 6 2
Symmetry A1 ( 1)
1 B s 1
2 B s 2
3 B s 3
4 B pz 6
5 B pz 9
6 B dxx 10
7 B dyy 13
8 B dzz 15
9 F s 16
10 F s 17
11 F s 18
12 F pz 21
13 F pz 24
14 F dxx 25
15 F dyy 28
16 F dzz 30
Symmetry B1 ( 2)
17 B px 4
18 B px 7
19 B dxz 12
20 F px 19
21 F px 22
22 F dxz 27
Symmetry B2 ( 3)
23 B py 5
24 B py 8
25 B dyz 14
26 F py 20
27 F py 23
28 F dyz 29
Symmetry A2 ( 4)
29 B dxy 11
30 F dxy 26
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 0.28634753 0.72782277 2.42775544
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.10 seconds
Total wall time used in HERMIT: 0.05 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
-26.385885 -7.715483 -1.764054 -0.793330 -0.377956
-0.148392
Huckel EWMO eigenvalues for symmetry : 2
-0.784747 -0.255153
Huckel EWMO eigenvalues for symmetry : 3
-0.784747 -0.255153
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:31:58 2019
Host name : nazare087.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 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.850948492 1.91D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998719
@ MULPOP B 0.16; F -0.16;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.059548118 4.55D-01 -2.09D-01 5 1 1 0
Virial theorem: -V/T = 1.992310
@ MULPOP B -0.06; F 0.06;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.073118008 1.38D-01 -1.36D-02 5 1 1 0
Virial theorem: -V/T = 1.997097
@ MULPOP B -0.12; F 0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.074440546 5.74D-02 -1.32D-03 5 1 1 0
Virial theorem: -V/T = 1.995108
@ MULPOP B -0.11; F 0.11;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.074610237 8.35D-03 -1.70D-04 5 1 1 0
Virial theorem: -V/T = 1.995761
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 6 -124.074617476 1.33D-03 -7.24D-06 5 1 1 0
Virial theorem: -V/T = 1.995698
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 7 -124.074617581 1.03D-04 -1.05D-07 5 1 1 0
Virial theorem: -V/T = 1.995709
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 8 -124.074617582 1.76D-05 -1.17D-09 5 1 1 0
Virial theorem: -V/T = 1.995708
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 9 -124.074617583 2.57D-06 -4.01D-11 5 1 1 0
Virial theorem: -V/T = 1.995708
@ MULPOP B -0.12; F 0.12;
-----------------------------------------------------------------------------
@ 10 -124.074617583 3.49D-07 -1.02D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.074617582503 3.49D-07
- total time used in SIRFCK : 0.00 seconds
*** SCF orbital energy analysis ***
Only the 20 lowest virtual orbital energies printed in each symmetry.
Number of electrons : 14
Orbital occupations : 5 1 1 0
Sym Hartree-Fock orbital energies
1 A1 -26.41632402 -7.68630924 -1.79209520 -0.92102032 -0.38360683
0.24395789 0.46103071 0.82365975 0.88435051 1.28993539
1.71072497 1.82828493 2.34431038 3.88265598 4.71474858
8.00471622
2 B1 -0.80582578 0.13251104 0.49073096 1.09778931 1.48738669
4.13693351
3 B2 -0.80582578 0.13251104 0.49073096 1.09778931 1.48738669
4.13693351
4 A2 0.88435051 3.88265598
E(LUMO) : 0.13251104 au (symmetry 2)
- E(HOMO) : -0.38360683 au (symmetry 1)
------------------------------------------
gap : 0.51611787 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.035 0.009
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.074617582503
@ Nuclear repulsion: 21.428571428571
@ Electronic energy: -145.503189011074
@ Final gradient norm: 0.000000348687
Date and time (Linux) : Wed Oct 9 15:31:58 2019
Host name : nazare087.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 0.0003 1.0034 -0.0231 0.0034 -0.0274 -0.0968 -0.5109
2 B :s 0.0007 0.0189 0.2979 0.5000 0.6587 -0.2873 -2.2665
3 B :s -0.0001 -0.0069 -0.1494 -0.2747 0.2560 1.0821 3.2054
4 B :pz 0.0003 0.0154 0.2809 0.4252 -0.5720 0.1403 0.8239
5 B :pz 0.0001 -0.0076 -0.1369 -0.2395 0.1373 1.1272 -0.8588
6 B :dxx 0.0001 -0.0022 -0.0165 -0.0193 0.0123 -0.0355 -0.1925
7 B :dyy 0.0001 -0.0022 -0.0165 -0.0193 0.0123 -0.0355 -0.1925
8 B :dzz -0.0000 0.0014 0.0357 0.0469 -0.0356 0.0069 -0.1739
9 F :s 1.0007 0.0003 0.0024 0.0067 -0.0056 0.0335 0.0214
10 F :s 0.0049 0.0064 0.9459 -0.2429 -0.1267 -0.1898 0.0363
11 F :s -0.0025 -0.0151 -0.1856 -0.2724 0.0347 -0.8118 -0.1895
12 F :pz -0.0014 -0.0051 -0.1684 -0.9100 0.1685 0.0013 -0.1152
13 F :pz 0.0013 0.0075 0.0858 0.1461 -0.0395 0.0327 0.1161
14 F :dxx -0.0007 0.0002 0.0006 -0.0012 0.0018 0.0175 0.0078
15 F :dyy -0.0007 0.0002 0.0006 -0.0012 0.0018 0.0175 0.0078
16 F :dzz -0.0006 0.0011 0.0149 0.0199 -0.0054 0.0083 0.0064
Orbital 8 9 10 11 12 13 14
1 B :s 0.0241 0.0000 -0.9295 -0.2955 0.0488 -0.8348 0.0000
2 B :s 0.2393 0.0000 -4.2718 0.4209 1.0756 -2.2490 0.0000
3 B :s -0.7934 -0.0000 2.3449 1.4059 0.1190 1.4998 -0.0000
4 B :pz 0.5745 0.0000 -1.9262 -1.4909 1.1678 -2.1788 0.0000
5 B :pz -0.8516 -0.0000 1.2194 0.7893 -0.2481 0.5388 -0.0000
6 B :dxx 0.3262 0.4981 0.3162 -0.5079 -0.4502 -0.1908 0.0696
7 B :dyy 0.3262 -0.4981 0.3162 -0.5079 -0.4502 -0.1908 -0.0696
8 B :dzz -0.4795 -0.0000 0.0361 -1.1227 0.4388 -0.6475 -0.0000
9 F :s -0.0529 0.0000 0.0528 0.2449 -0.0114 -0.7066 0.0000
10 F :s -0.2914 0.0000 0.5324 1.1186 -0.1676 -2.6866 0.0000
11 F :s 1.0250 -0.0000 0.6070 -0.0851 -1.1826 5.6963 -0.0000
12 F :pz 0.5502 -0.0000 0.3215 -0.0547 1.3189 -0.0428 -0.0000
13 F :pz -0.4326 0.0000 -1.7934 -0.6594 -1.1294 -1.3499 0.0000
14 F :dxx -0.0147 0.0155 0.0386 0.0527 -0.0059 -0.0801 -0.5027
15 F :dyy -0.0147 -0.0155 0.0386 0.0527 -0.0059 -0.0801 0.5027
16 F :dzz -0.0035 -0.0000 -0.0262 0.0684 0.0161 -0.2504 -0.0000
Orbital 15
1 B :s -0.9008
2 B :s -3.4450
3 B :s 1.8687
4 B :pz -2.2303
5 B :pz 1.0443
6 B :dxx 0.1544
7 B :dyy 0.1544
8 B :dzz -0.2437
9 F :s -0.3417
10 F :s -1.2814
11 F :s 3.1196
12 F :pz -0.0445
13 F :pz -1.2728
14 F :dxx -0.3205
15 F :dyy -0.3205
16 F :dzz 0.6287
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2585 -0.5342 1.7422 -0.2996 -0.3561 0.4880
2 B :px 0.0936 -0.5933 -1.7131 -0.0428 -0.1943 -0.1905
3 B :dxz -0.0557 -0.0111 -0.0317 -1.2570 -0.4086 0.4237
4 F :px -0.9272 0.3340 -0.1568 0.3673 -1.3004 0.1185
5 F :px 0.0300 0.1612 -0.0174 0.4631 2.0654 -0.4979
6 F :dxz 0.0240 0.0054 -0.0312 0.0298 0.0508 1.0463
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2585 -0.5342 1.7422 -0.2996 -0.3561 0.4880
2 B :py 0.0936 -0.5933 -1.7131 -0.0428 -0.1943 -0.1905
3 B :dyz -0.0557 -0.0111 -0.0317 -1.2570 -0.4086 0.4237
4 F :py -0.9272 0.3340 -0.1568 0.3673 -1.3004 0.1185
5 F :py 0.0300 0.1612 -0.0174 0.4631 2.0654 -0.4979
6 F :dyz 0.0240 0.0054 -0.0312 0.0298 0.0508 1.0463
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9962 -0.1391
2 F :dxy -0.0310 1.0054
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:31:58 2019
Host name : nazare087.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3287062513330881
Iter. 1: Coupled cluster CC2 energy : -124.3284633802283707
Iter. 2: Coupled cluster CC2 energy : -124.3313983391370812
Iter. 3: Coupled cluster CC2 energy : -124.3322304571452861
Iter. 4: Coupled cluster CC2 energy : -124.3322123017292995
Iter. 5: Coupled cluster CC2 energy : -124.3322080987072411
Iter. 6: Coupled cluster CC2 energy : -124.3322092818381464
Iter. 7: Coupled cluster CC2 energy : -124.3322093341100043
Iter. 8: Coupled cluster CC2 energy : -124.3322092425879219
Iter. 9: Coupled cluster CC2 energy : -124.3322092416217970
CC2 energy converged to within 0.10D-07 is -124.332209241622
Final 2-norm of the CC vector function: 4.02175661D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0746175825
Total MP2 energy: -124.3287062513
Total CC2 energy: -124.3322092416
+--------------------------------------------+
! 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: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3865294054 10.5180001589
2 0.5372527392 14.6193907036
3 0.5838761845 15.8880791869
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.945679836216982
@@ 1 2 -123.794956502445743
@@ 1 3 -123.748333057141394
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5180 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6551 %
Double Excitation Contribution : 2.3449 %
||T1||/||T2|| : 6.4533
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981729 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.043154 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.095868 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.032838 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.033708 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.032836 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.033708 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197641
Printed all double excitations greater than 0.030626
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9821 %
Double Excitation Contribution : 4.0179 %
||T1||/||T2|| : 4.8876
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 | 56 | | 0.671891 |
| 3 3 | 1 1 | 61 | | -0.671895 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.072212 |
| 2 2 2 2 | 2 1 1 1 | 57 56 | 1652 | 0.042596 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.072216 |
| 3 3 3 3 | 2 1 1 1 | 62 61 | 1952 | -0.042596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9576
Printed all single excitations greater than 0.195941
Printed all double excitations greater than 0.040090
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2632 %
Double Excitation Contribution : 3.7368 %
||T1||/||T2|| : 5.0755
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.763174 |
| 2 2 | 1 1 | 56 | | 0.411708 |
| 3 3 | 1 1 | 61 | | 0.411703 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 5 5 | 46 46 | 1081 | -0.038670 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.047422 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.078462 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.047420 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.063115 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.063116 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9703
Printed all single excitations greater than 0.196228
Printed all double excitations greater than 0.038662
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 46
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3463260654 9.4240116270
2 0.4822829846 13.1235875924
3 0.5008912211 13.6299434649
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.985883176242609
@@ 1 2 -123.849926257000973
@@ 1 3 -123.831318020515113
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4240 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5191 %
Double Excitation Contribution (+/-): 0.1170 % / 0.3639 %
||T1||/||T2|| : 14.3853
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.982906 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.032186 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.019445 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.013990 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.015542 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.013992 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.015542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9841
Printed all single excitations greater than 0.199519
Printed all double excitations greater than 0.013870
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1236 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7544 %
Double Excitation Contribution (+/-): 0.0609 % / 0.1847 %
||T1||/||T2|| : 20.1552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.967405 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 5 5 | 50 46 | (-) 1271 | 0.010199 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | 0.010410 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.016277 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.016277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9678
Printed all single excitations greater than 0.199754
Printed all double excitations greater than 0.009911
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6299 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.7703 %
Double Excitation Contribution (+/-): 0.6092 % / 0.6205 %
||T1||/||T2|| : 8.9622
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 | 56 | | 0.660265 |
| 3 3 | 1 1 | 61 | | 0.660245 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.050259 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9351
Printed all single excitations greater than 0.198766
Printed all double excitations greater than 0.022178
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655403425 7.2257202839
2 0.5322956723 14.4845020529
3 0.6335143807 17.2388032161
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.066668899088143
@@ 2 2 -123.799913569298752
@@ 2 3 -123.698694860908901
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6277 %
Double Excitation Contribution : 2.3723 %
||T1||/||T2|| : 6.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.969873 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051168 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050432 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055074 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.044450 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046067 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.031446 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4060 %
Double Excitation Contribution : 2.5940 %
||T1||/||T2|| : 6.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.968589 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127357 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033891 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7088 %
Double Excitation Contribution : 5.2912 %
||T1||/||T2|| : 4.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.938014 |
| 2 1 | 2 4 | 17 | | -0.208521 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062083 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.101625 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089294 |
| 2 1 1 1 | 3 6 3 3 | 13 28 | 1039 | 0.046062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194637
Printed all double excitations greater than 0.046005
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 26
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1497580008 4.0751224980
2 0.5025027332 13.6737949409
3 0.6098674864 16.5953384892
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.182451240833615
@@ 2 2 -123.829706508375651
@@ 2 3 -123.722341755237636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7372 %
Double Excitation Contribution (+/-): 0.0538 % / 0.2090 %
||T1||/||T2|| : 19.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.953838 |
| 2 1 | 2 5 | 22 | | -0.290152 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7207 %
Double Excitation Contribution (+/-): 0.0499 % / 0.2294 %
||T1||/||T2|| : 18.8963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.284699 |
| 2 1 | 2 5 | 22 | | 0.955724 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.013212 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011012 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014813 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019439 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012889 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.017729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199721
Printed all double excitations greater than 0.010569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2343 %
Double Excitation Contribution (+/-): 0.5732 % / 1.1925 %
||T1||/||T2|| : 7.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.950739 |
| 2 1 | 2 4 | 17 | | -0.262988 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.027842 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.041835 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.039002 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.044396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2655403425 7.2257202839
2 0.5322956723 14.4845020529
3 0.6335143807 17.2388032161
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.066668899088143
@@ 3 2 -123.799913569298752
@@ 3 3 -123.698694860908915
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6277 %
Double Excitation Contribution : 2.3723 %
||T1||/||T2|| : 6.4151
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.969873 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.051168 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050432 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.055074 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.044450 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.046067 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.031446 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.044450 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9777
Printed all single excitations greater than 0.197614
Printed all double excitations greater than 0.030804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4845 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4060 %
Double Excitation Contribution : 2.5940 %
||T1||/||T2|| : 6.1278
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.968589 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.127357 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.033891 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.039425 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197389
Printed all double excitations greater than 0.032212
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2388 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7088 %
Double Excitation Contribution : 5.2912 %
||T1||/||T2|| : 4.2307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.938014 |
| 3 1 | 2 4 | 17 | | -0.208521 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.062083 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089294 |
| 3 1 1 1 | 3 6 2 3 | 8 28 | 1034 | 0.046062 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.101625 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9735
Printed all single excitations greater than 0.194637
Printed all double excitations greater than 0.046005
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 28
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1497580008 4.0751224980
2 0.5025027332 13.6737949409
3 0.6098674864 16.5953384892
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.182451240833615
@@ 3 2 -123.829706508375637
@@ 3 3 -123.722341755237636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7372 %
Double Excitation Contribution (+/-): 0.0538 % / 0.2090 %
||T1||/||T2|| : 19.4823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.953838 |
| 3 1 | 2 5 | 22 | | -0.290152 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.019702 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199737
Printed all double excitations greater than 0.010252
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6738 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7207 %
Double Excitation Contribution (+/-): 0.0499 % / 0.2294 %
||T1||/||T2|| : 18.8963
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.284699 |
| 3 1 | 2 5 | 22 | | 0.955724 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.013212 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.011012 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.014813 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.019439 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.012889 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.017729 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199721
Printed all double excitations greater than 0.010569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2343 %
Double Excitation Contribution (+/-): 0.5732 % / 1.1925 %
||T1||/||T2|| : 7.4589
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.950739 |
| 3 1 | 2 4 | 17 | | -0.262988 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.027842 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.044396 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.041835 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.039002 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198226
Printed all double excitations greater than 0.026576
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5359239121 14.5832314790
2 0.5372529062 14.6193952473
3 0.8676646161 23.6103552352
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.796285329539359
@@ 4 2 -123.794956335467731
@@ 4 3 -123.464544625480272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5832 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4298 %
Double Excitation Contribution : 4.5702 %
||T1||/||T2|| : 4.5696
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 | 16 | | -0.668988 |
| 3 2 | 1 1 | 11 | | 0.668988 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.065414 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065414 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.065414 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.065414 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9551
Printed all single excitations greater than 0.195376
Printed all double excitations greater than 0.042756
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6194 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8054 %
Double Excitation Contribution : 5.1946 %
||T1||/||T2|| : 4.2721
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 | 16 | | 0.667762 |
| 3 2 | 1 1 | 11 | | 0.667762 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.075204 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.068336 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.068336 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.075204 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6104 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7635 %
Double Excitation Contribution : 6.2365 %
||T1||/||T2|| : 3.8774
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 | 17 | | 0.655919 |
| 3 2 | 2 1 | 12 | | 0.655918 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.051520 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.073748 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.068082 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.068082 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.073748 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9398
Printed all single excitations greater than 0.193663
Printed all double excitations greater than 0.049946
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5191618789 14.1271133552
2 0.5341664659 14.5354089345
3 0.8636973205 23.5023996302
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.813047362674709
@@ 4 2 -123.798042775765893
@@ 4 3 -123.468511921087696
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1271 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5910 %
Double Excitation Contribution (+/-): 0.3706 % / 1.0384 %
||T1||/||T2|| : 8.3650
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 | 16 | | 0.676200 |
| 3 2 | 1 1 | 11 | | 0.676200 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031105 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.027645 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.027645 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9581
Printed all single excitations greater than 0.198586
Printed all double excitations greater than 0.023740
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3666 %
Double Excitation Contribution (+/-): 0.3960 % / 1.2374 %
||T1||/||T2|| : 7.7602
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 | 16 | | -0.679212 |
| 3 2 | 1 1 | 11 | | 0.679212 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036652 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.029658 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | -0.029658 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | -0.036652 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9629
Printed all single excitations greater than 0.198360
Printed all double excitations greater than 0.025561
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5024 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4241 %
Double Excitation Contribution (+/-): 0.4084 % / 1.1675 %
||T1||/||T2|| : 7.9030
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 | 17 | | 0.594578 |
| 3 2 | 2 1 | 12 | | 0.594578 |
| 4 1 | 1 5 | 9 | | 0.466702 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.025656 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.032698 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.030123 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.025656 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.030123 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.032698 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9644
Printed all single excitations greater than 0.198418
Printed all double excitations greater than 0.025107
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3322092416217970
Iter. 1: Coupled cluster CCSD energy : -124.3356227264684861
Iter. 2: Coupled cluster CCSD energy : -124.3431147932678158
Iter. 3: Coupled cluster CCSD energy : -124.3433725312575149
Iter. 4: Coupled cluster CCSD energy : -124.3432443183183977
Iter. 5: Coupled cluster CCSD energy : -124.3432439863599370
Iter. 6: Coupled cluster CCSD energy : -124.3432244622460985
Iter. 7: Coupled cluster CCSD energy : -124.3432232607767673
Iter. 8: Coupled cluster CCSD energy : -124.3432231428106007
Iter. 9: Coupled cluster CCSD energy : -124.3432231546754849
Iter. 10: Coupled cluster CCSD energy : -124.3432230993659431
Iter. 11: Coupled cluster CCSD energy : -124.3432231035552888
CCSD energy converged to within 0.10D-07 is -124.343223103555
Final 2-norm of the CC vector function: 2.65117080D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3322092416
Total CCSD energy: -124.3432231036
+--------------------------------------------+
! 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: 3902
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 0.3882559095 10.5649807256
2 0.4855235806 13.2117686956
3 0.5397197395 14.6865211979
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.954967194039639
@@ 1 2 -123.857699522921564
@@ 1 3 -123.803503364031982
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5650 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5009 %
Double Excitation Contribution : 4.4991 %
||T1||/||T2|| : 4.6072
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.971398 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055908 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.132932 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058315 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.044096 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.047695 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.044096 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.047695 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.195449
Printed all double excitations greater than 0.042422
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2118 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4605 %
Double Excitation Contribution : 66.5395 %
||T1||/||T2|| : 0.7091
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.224616 |
| 2 2 | 1 1 | 56 | | 0.364059 |
| 3 3 | 1 1 | 61 | | -0.364059 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.469938 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.310795 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.469938 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.310795 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9749
Printed all single excitations greater than 0.115690
Printed all double excitations greater than 0.163143
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4717 %
Double Excitation Contribution : 66.5283 %
||T1||/||T2|| : 0.7093
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.413652 |
| 1 1 | 3 5 | 47 | | -0.116951 |
| 2 2 | 1 1 | 56 | | 0.258463 |
| 3 3 | 1 1 | 61 | | 0.258463 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.447746 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.339376 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.447746 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.339376 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.115710
Printed all double excitations greater than 0.163130
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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 0.3511951363 9.5565057856
2 0.4881882998 13.2842793934
3 0.5013344968 13.6420056093
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.992027967288536
@@ 1 2 -123.855034803726838
@@ 1 3 -123.841888606785091
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5565 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1020 %
Double Excitation Contribution (+/-): 0.1424 % / 0.7557 %
||T1||/||T2|| : 10.5049
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981706 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.045922 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.031814 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.020970 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.022723 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.020970 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.022723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9843
Printed all single excitations greater than 0.199100
Printed all double excitations greater than 0.018953
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2843 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1864 %
Double Excitation Contribution (+/-): 0.1041 % / 0.7095 %
||T1||/||T2|| : 11.0412
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.923247 |
| 2 2 | 1 1 | 56 | | -0.234907 |
| 3 3 | 1 1 | 61 | | -0.234904 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.044543 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.044543 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.199185
Printed all double excitations greater than 0.018040
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6420 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6364 %
Double Excitation Contribution (+/-): 0.5464 % / 0.8172 %
||T1||/||T2|| : 8.5050
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.341490 |
| 2 2 | 1 1 | 56 | | 0.629549 |
| 3 3 | 1 1 | 61 | | 0.629533 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.039948 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9544
Printed all single excitations greater than 0.198632
Printed all double excitations greater than 0.023355
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2652770314 7.2185552238
2 0.5219810908 14.2038280109
3 0.6417974131 17.4641959924
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.077946072145565
@@ 2 2 -123.821242012799118
@@ 2 3 -123.701425690470458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3337 %
Double Excitation Contribution : 4.6663 %
||T1||/||T2|| : 4.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.957970 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084953 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.067849 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091101 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060653 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061058 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.044017 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9010 %
Double Excitation Contribution : 10.0990 %
||T1||/||T2|| : 2.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.931572 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.272281 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.081710 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.064137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189632
Printed all double excitations greater than 0.063558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7082 %
Double Excitation Contribution : 8.2918 %
||T1||/||T2|| : 3.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.912098 |
| 2 1 | 2 4 | 17 | | -0.220903 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.082787 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.067979 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.107847 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062048 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.095368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191529
Printed all double excitations greater than 0.057591
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1566916257 4.2637960285
2 0.5067530161 13.7894510212
3 0.6177983413 16.8111480297
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.186531477888266
@@ 2 2 -123.836470087434563
@@ 2 3 -123.725424762245353
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5343 %
Double Excitation Contribution (+/-): 0.0569 % / 0.4088 %
||T1||/||T2|| : 14.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.953021 |
| 2 1 | 2 5 | 22 | | -0.289544 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019445 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028586 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018893 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.013895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2345 %
Double Excitation Contribution (+/-): 0.0762 % / 0.6893 %
||T1||/||T2|| : 11.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.281243 |
| 2 1 | 2 5 | 22 | | 0.954680 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022951 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018378 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034458 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032614 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026329 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.032451 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.018950 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1107 %
Double Excitation Contribution (+/-): 0.4803 % / 1.4090 %
||T1||/||T2|| : 7.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.944929 |
| 2 1 | 2 4 | 17 | | -0.278552 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.034173 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.028672 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.036090 |
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.030768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027491
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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 0.2652770314 7.2185552238
2 0.5219810908 14.2038280109
3 0.6417974131 17.4641959924
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.077946072145565
@@ 3 2 -123.821242012799132
@@ 3 3 -123.701425690470458
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3337 %
Double Excitation Contribution : 4.6663 %
||T1||/||T2|| : 4.5200
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.957970 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.084953 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.067849 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.091101 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060653 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.061058 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.044017 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060653 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9751
Printed all single excitations greater than 0.195278
Printed all double excitations greater than 0.043203
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2038 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.9010 %
Double Excitation Contribution : 10.0990 %
||T1||/||T2|| : 2.9836
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.931572 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.272281 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.081710 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | 1412 | -0.064137 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189632
Printed all double excitations greater than 0.063558
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4642 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.7082 %
Double Excitation Contribution : 8.2918 %
||T1||/||T2|| : 3.3257
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.912098 |
| 3 1 | 2 4 | 17 | | -0.220903 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.067979 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.082787 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.107847 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.062048 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.095368 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.191529
Printed all double excitations greater than 0.057591
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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 0.1566916257 4.2637960285
2 0.5067530161 13.7894510212
3 0.6177983413 16.8111480297
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.186531477888266
@@ 3 2 -123.836470087434577
@@ 3 3 -123.725424762245368
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2638 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5343 %
Double Excitation Contribution (+/-): 0.0569 % / 0.4088 %
||T1||/||T2|| : 14.6190
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.953021 |
| 3 1 | 2 5 | 22 | | -0.289544 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.019445 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.028586 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018893 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.013895 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199534
Printed all double excitations greater than 0.013649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7895 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2345 %
Double Excitation Contribution (+/-): 0.0762 % / 0.6893 %
||T1||/||T2|| : 11.3855
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.281243 |
| 3 1 | 2 5 | 22 | | 0.954680 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.022951 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.018378 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.034458 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032614 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026329 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.018950 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.032451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199233
Printed all double excitations greater than 0.017499
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8111 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1107 %
Double Excitation Contribution (+/-): 0.4803 % / 1.4090 %
||T1||/||T2|| : 7.2062
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.944929 |
| 3 1 | 2 4 | 17 | | -0.278552 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.036090 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.034173 |
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.030768 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.028672 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.198102
Printed all double excitations greater than 0.027491
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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 0.4855219621 13.2117246530
2 0.5380183209 14.6402232429
3 0.5560431821 15.1307046642
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.857701141457355
@@ 4 2 -123.805204782623377
@@ 4 3 -123.787179921499515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.2117 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.1512 %
Double Excitation Contribution : 76.8488 %
||T1||/||T2|| : 0.5489
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 | 16 | | -0.302824 |
| 3 2 | 1 1 | 11 | | -0.302824 |
| 4 1 | 1 5 | 9 | | -0.186847 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.781840 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.258523 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.258523 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9815
Printed all single excitations greater than 0.096231
Printed all double excitations greater than 0.175327
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6402 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5831 %
Double Excitation Contribution : 5.4169 %
||T1||/||T2|| : 4.1786
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 | 16 | | -0.663385 |
| 3 2 | 1 1 | 11 | | 0.663385 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.060567 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.060567 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.060567 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.060567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.194508
Printed all double excitations greater than 0.046548
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1307 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.1746 %
Double Excitation Contribution : 27.8254 %
||T1||/||T2|| : 1.6105
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 | 16 | | 0.574589 |
| 3 2 | 1 1 | 11 | | 0.574589 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.436352 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.139530 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.139530 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9432
Printed all single excitations greater than 0.169911
Printed all double excitations greater than 0.105500
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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 0.4709884488 12.8162476397
2 0.5203266784 14.1588091610
3 0.5497874445 14.9604773872
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.872234654721126
@@ 4 2 -123.822896425140073
@@ 4 3 -123.793435659016140
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 41.0421 %
Double Excitation Contribution (+/-): 0.6456 % / 58.3122 %
||T1||/||T2|| : 0.8343
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 | 16 | | -0.437351 |
| 3 2 | 1 1 | 11 | | 0.437351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.679662 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.228865 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.228865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9743
Printed all single excitations greater than 0.128128
Printed all double excitations greater than 0.153568
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3731 %
Double Excitation Contribution (+/-): 0.3682 % / 1.2587 %
||T1||/||T2|| : 7.7760
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 | 16 | | 0.672875 |
| 3 2 | 1 1 | 11 | | 0.672875 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.029158 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.029158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.198366
Printed all double excitations greater than 0.025510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9605 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.0634 %
Double Excitation Contribution (+/-): 0.3661 % / 6.5705 %
||T1||/||T2|| : 3.6628
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 | 16 | | -0.657581 |
| 3 2 | 1 1 | 11 | | 0.657581 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.203916 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.066723 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.066723 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192939
Printed all double excitations greater than 0.052675
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3432231035552888
Iter. 1: Coupled cluster CC3 energy : -124.3491396635023847
Iter. 2: Coupled cluster CC3 energy : -124.3489099846854486
Iter. 3: Coupled cluster CC3 energy : -124.3492695366163474
Iter. 4: Coupled cluster CC3 energy : -124.3493201716042620
Iter. 5: Coupled cluster CC3 energy : -124.3493189077208285
Iter. 6: Coupled cluster CC3 energy : -124.3493185763451976
Iter. 7: Coupled cluster CC3 energy : -124.3493186815742604
Iter. 8: Coupled cluster CC3 energy : -124.3493186618828474
Iter. 9: Coupled cluster CC3 energy : -124.3493186710730498
CC3 energy converged to within 0.10D-07 is -124.349318671073
Final 2-norm of the CC vector function: 3.47083122D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3432231036
Total CC3 energy: -124.3493186711
+--------------------------------------------+
! 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: 3902
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= 0.539720
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3823743229 10.4049346135
2 0.4602066742 12.5228606274
3 0.5145744239 14.0022823532
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.966944348136124
@@ 1 2 -123.889111996881439
@@ 1 3 -123.834744247177809
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4049 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7298 %
Double Excitation Contribution : 5.2702 %
||T1||/||T2|| : 4.2397
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968074 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061420 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136680 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058432 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.053039 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055194 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.053039 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194658
Printed all double excitations greater than 0.045914
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5229 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.5516 %
Double Excitation Contribution : 79.4484 %
||T1||/||T2|| : 0.5086
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.225507 |
| 2 2 | 1 1 | 56 | | 0.268189 |
| 3 3 | 1 1 | 61 | | -0.268189 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.520741 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.333659 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.520741 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.333659 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.090668
Printed all double excitations greater than 0.178268
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0023 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.8024 %
Double Excitation Contribution : 83.1976 %
||T1||/||T2|| : 0.4494
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.276562 |
| 1 1 | 3 5 | 47 | | -0.121457 |
| 2 2 | 1 1 | 56 | | 0.182867 |
| 3 3 | 1 1 | 61 | | 0.182867 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522789 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.351995 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.522789 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.351995 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.081981
Printed all double excitations greater than 0.182425
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= 0.514574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382465 10.407398
2 0.460451 12.529511
3 0.514805 14.008561
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= 0.514805
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382464 10.407379
2 0.460449 12.529462
3 0.514804 14.008517
Converged root to diff. 0.000002 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.834515128176136
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4074 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7358 %
Double Excitation Contribution : 5.2642 %
||T1||/||T2|| : 4.2422
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968102 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061368 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136645 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058446 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052974 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.055145 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052974 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.055145 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194665
Printed all double excitations greater than 0.045887
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5295 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.6000 %
Double Excitation Contribution : 79.4000 %
||T1||/||T2|| : 0.5094
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.225642 |
| 2 2 | 1 1 | 56 | | 0.268557 |
| 3 3 | 1 1 | 61 | | -0.268557 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.520526 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.333666 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.520526 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.333666 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.090774
Printed all double excitations greater than 0.178213
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0085 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.9199 %
Double Excitation Contribution : 83.0801 %
||T1||/||T2|| : 0.4513
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.277536 |
| 1 1 | 3 5 | 47 | | -0.121437 |
| 2 2 | 1 1 | 56 | | 0.183676 |
| 3 3 | 1 1 | 61 | | 0.183676 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.522261 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.351979 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.522261 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.351979 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.082268
Printed all double excitations greater than 0.182297
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= 0.460449
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382656 10.412589
2 0.460966 12.543520
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= 0.460966
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382654 10.412548
2 0.460962 12.543414
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.888356672914838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7517 %
Double Excitation Contribution : 5.2483 %
||T1||/||T2|| : 4.2490
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968175 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061252 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136574 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058450 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052756 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054981 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052756 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054981 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194681
Printed all double excitations greater than 0.045818
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.7355 %
Double Excitation Contribution : 79.2645 %
||T1||/||T2|| : 0.5115
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.225781 |
| 2 2 | 1 1 | 56 | | 0.269677 |
| 3 3 | 1 1 | 61 | | -0.269677 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.519948 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.333591 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.519948 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.333591 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9796
Printed all single excitations greater than 0.091072
Printed all double excitations greater than 0.178061
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382654
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382912 10.419569
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382912
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382911 10.419550
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.966407255829836
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4195 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7724 %
Double Excitation Contribution : 5.2276 %
||T1||/||T2|| : 4.2579
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.061131 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.136512 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | -0.058470 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.052463 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | 1641 | -0.054768 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.052463 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | 1936 | -0.054768 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194702
Printed all double excitations greater than 0.045728
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
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= 0.501334
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3454890752 9.4012359662
2 0.4880951266 13.2817440202
3 0.5032720848 13.6947300609
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.003829595853006
@@ 1 2 -123.861223544500490
@@ 1 3 -123.846046586300488
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4012 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1762 % / 0.8913 %
||T1||/||T2|| : 9.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981308 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046932 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032347 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025297 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026174 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025297 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026174 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021642 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0935 %
Double Excitation Contribution (+/-): 0.1129 % / 0.7937 %
||T1||/||T2|| : 10.4552
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.942922 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019346 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.047357 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.047357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199091
Printed all double excitations greater than 0.019042
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6947 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1167 %
Double Excitation Contribution (+/-): 0.8469 % / 1.0364 %
||T1||/||T2|| : 7.2178
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.292906 |
| 2 2 | 1 1 | 56 | | 0.638102 |
| 3 3 | 1 1 | 61 | | 0.638091 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.028418 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027847 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028418 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027847 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.055096 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027447
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= 0.503272
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345484 9.401099
2 0.488095 13.281740
3 0.503277 13.694868
Converged root to diff. -0.000005 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.846041531584888
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4011 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1762 % / 0.8913 %
||T1||/||T2|| : 9.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981307 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046932 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032347 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025297 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026174 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025297 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026174 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021642 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2817 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1128 % / 0.7936 %
||T1||/||T2|| : 10.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.942960 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019347 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.047357 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.047357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6949 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1166 %
Double Excitation Contribution (+/-): 0.8470 % / 1.0364 %
||T1||/||T2|| : 7.2176
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.292795 |
| 2 2 | 1 1 | 56 | | 0.638125 |
| 3 3 | 1 1 | 61 | | 0.638114 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | 0.028418 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.027848 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.028418 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.027848 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.055098 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027448
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= 0.488095
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345523 9.402164
2 0.488096 13.281773
Converged root to diff. -0.000001 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.861222475598780
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4022 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9325 %
Double Excitation Contribution (+/-): 0.1762 % / 0.8913 %
||T1||/||T2|| : 9.6268
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981309 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046932 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032347 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025297 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.026174 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025297 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.026174 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021642 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198930
Printed all double excitations greater than 0.020664
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0936 %
Double Excitation Contribution (+/-): 0.1128 % / 0.7936 %
||T1||/||T2|| : 10.4558
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 5 | 46 | | 0.942961 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | 0.019346 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | (-) 2397 | 0.047358 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | (-) 3138 | 0.047358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9455
Printed all single excitations greater than 0.199092
Printed all double excitations greater than 0.019041
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345523
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345995 9.415010
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345994 9.414980
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.003324500746601
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4150 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9421 %
Double Excitation Contribution (+/-): 0.1740 % / 0.8839 %
||T1||/||T2|| : 9.6711
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.981331 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.046871 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | -0.032335 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.025041 |
| 2 1 2 1 | 2 1 1 5 | 57 45 | (-) 1641 | -0.025987 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.025041 |
| 3 1 3 1 | 2 1 1 5 | 62 45 | (-) 1936 | -0.025987 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.021477 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.021477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198939
Printed all double excitations greater than 0.020570
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.641797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621219573 7.1327012891
2 0.5195489743 14.1376467547
3 0.6361105143 17.3094476042
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.087196713803621
@@ 2 2 -123.829769696803311
@@ 2 3 -123.713208156788838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8049 %
Double Excitation Contribution : 5.1951 %
||T1||/||T2|| : 4.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.956478 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092584 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070790 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093555 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060816 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060459 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054120 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6517 %
Double Excitation Contribution : 11.3483 %
||T1||/||T2|| : 2.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.925917 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287202 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188310
Printed all double excitations greater than 0.067374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7005 %
Double Excitation Contribution : 18.2995 %
||T1||/||T2|| : 2.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.855102 |
| 2 1 | 2 4 | 17 | | -0.217002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.105107 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091191 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229269 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118256 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.180777
Printed all double excitations greater than 0.085556
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= 0.636111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262135 7.133064
2 0.519558 14.137882
3 0.636134 17.310085
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.713184735780871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8050 %
Double Excitation Contribution : 5.1950 %
||T1||/||T2|| : 4.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.956476 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092581 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070787 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093554 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060817 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060460 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.054118 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6517 %
Double Excitation Contribution : 11.3483 %
||T1||/||T2|| : 2.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.925916 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287203 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188310
Printed all double excitations greater than 0.067374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7102 %
Double Excitation Contribution : 18.2898 %
||T1||/||T2|| : 2.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.855156 |
| 2 1 | 2 4 | 17 | | -0.217008 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.105032 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.091118 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229231 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118249 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.158201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.180787
Printed all double excitations greater than 0.085533
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= 0.519558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262420 7.140807
2 0.519742 14.142911
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= 0.519742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262419 7.140797
2 0.519742 14.142904
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.829576506749362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8290 %
Double Excitation Contribution : 5.1710 %
||T1||/||T2|| : 4.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.956550 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092252 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070696 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093496 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060808 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060458 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.053655 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7006 %
Double Excitation Contribution : 11.2994 %
||T1||/||T2|| : 2.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 5 | 22 | | 0.926119 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.286647 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188362
Printed all double excitations greater than 0.067229
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262960 7.155517
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262959 7.155491
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 -124.086359212668143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8730 %
Double Excitation Contribution : 5.1270 %
||T1||/||T2|| : 4.3017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.956692 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.091636 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070554 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093385 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.060783 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060441 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.052813 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045286
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.617798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555615256 4.2330444403
2 0.5041491357 13.7185958315
3 0.6153402137 16.7442589737
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.193757145514454
@@ 2 2 -123.845169535342350
@@ 2 3 -123.733978457412789
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4613 %
Double Excitation Contribution (+/-): 0.0670 % / 0.4716 %
||T1||/||T2|| : 13.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954244 |
| 2 1 | 2 5 | 22 | | -0.284623 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017553 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1006 % / 0.8248 %
||T1||/||T2|| : 10.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.274494 |
| 2 1 | 2 5 | 22 | | 0.956017 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.039192 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution (+/-): 1.1146 % / 3.5285 %
||T1||/||T2|| : 4.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.929938 |
| 2 1 | 2 4 | 17 | | -0.278842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047889 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048473 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.058936 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.073751 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.093735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
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= 0.615340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155565 4.233128
2 0.504152 13.718680
3 0.615331 16.744014
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.733987443904752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4613 %
Double Excitation Contribution (+/-): 0.0670 % / 0.4716 %
||T1||/||T2|| : 13.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954243 |
| 2 1 | 2 5 | 22 | | -0.284627 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017553 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1006 % / 0.8248 %
||T1||/||T2|| : 10.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.274501 |
| 2 1 | 2 5 | 22 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.039192 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023452 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution (+/-): 1.1146 % / 3.5285 %
||T1||/||T2|| : 4.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.929938 |
| 2 1 | 2 4 | 17 | | -0.278842 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.047889 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.048472 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | 0.058937 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.073751 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.093735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
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= 0.504152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155735 4.237777
2 0.504357 13.724260
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= 0.504357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155735 4.237771
2 0.504357 13.724253
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.844961629817334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.0666 % / 0.4693 %
||T1||/||T2|| : 13.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954185 |
| 2 1 | 2 5 | 22 | | -0.284852 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021796 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029533 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019708 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017412 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0814 %
Double Excitation Contribution (+/-): 0.0993 % / 0.8192 %
||T1||/||T2|| : 10.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.274899 |
| 2 1 | 2 5 | 22 | | 0.955933 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023150 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037072 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032707 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026753 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.038926 |
| 1 1 2 1 | 7 3 1 4 | 32 36 | (-) 1362 | 0.023266 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019168
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156180 4.249867
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156179 4.249856
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 -124.193139313735031
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4713 %
Double Excitation Contribution (+/-): 0.0656 % / 0.4631 %
||T1||/||T2|| : 13.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.954035 |
| 2 1 | 2 5 | 22 | | -0.285433 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021630 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029460 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019670 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.017020 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.016361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014542
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
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= 0.641797
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2621219573 7.1327012891
2 0.5195489743 14.1376467547
3 0.6361105143 17.3094476042
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.087196713803621
@@ 3 2 -123.829769696803325
@@ 3 3 -123.713208156788838
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1327 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8049 %
Double Excitation Contribution : 5.1951 %
||T1||/||T2|| : 4.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.956478 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092584 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070790 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093555 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060816 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060459 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054120 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060816 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1376 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6517 %
Double Excitation Contribution : 11.3483 %
||T1||/||T2|| : 2.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.925917 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287202 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087938 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188310
Printed all double excitations greater than 0.067374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7005 %
Double Excitation Contribution : 18.2995 %
||T1||/||T2|| : 2.1130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.855102 |
| 3 1 | 2 4 | 17 | | -0.217002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091191 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.105107 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229269 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118256 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.180777
Printed all double excitations greater than 0.085556
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= 0.636111
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262135 7.133064
2 0.519558 14.137882
3 0.636134 17.310085
Converged root to diff. -0.000023 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.713184735780871
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8050 %
Double Excitation Contribution : 5.1950 %
||T1||/||T2|| : 4.2719
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.956476 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092581 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070787 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093554 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060817 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060460 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.054118 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060817 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194736
Printed all double excitations greater than 0.045585
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1379 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6517 %
Double Excitation Contribution : 11.3483 %
||T1||/||T2|| : 2.7950
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.925916 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.287203 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188310
Printed all double excitations greater than 0.067374
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.7102 %
Double Excitation Contribution : 18.2898 %
||T1||/||T2|| : 2.1137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.855156 |
| 3 1 | 2 4 | 17 | | -0.217008 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.091118 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.105032 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.229231 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | 0.118249 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.158201 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9430
Printed all single excitations greater than 0.180787
Printed all double excitations greater than 0.085533
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= 0.519558
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262420 7.140807
2 0.519742 14.142911
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= 0.519742
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262419 7.140797
2 0.519742 14.142904
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.829576506749362
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1408 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8290 %
Double Excitation Contribution : 5.1710 %
||T1||/||T2|| : 4.2823
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.956550 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.092252 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070696 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093496 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060808 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060458 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.053655 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194760
Printed all double excitations greater than 0.045480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1429 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.7006 %
Double Excitation Contribution : 11.2994 %
||T1||/||T2|| : 2.8018
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 5 | 22 | | 0.926119 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.286647 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.087799 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188362
Printed all double excitations greater than 0.067229
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262419
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262960 7.155517
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262960
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262959 7.155491
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 -124.086359212668143
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1555 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8730 %
Double Excitation Contribution : 5.1270 %
||T1||/||T2|| : 4.3017
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.956692 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.091636 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.070554 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | -0.093385 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.060783 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060441 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.052813 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.060783 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.194806
Printed all double excitations greater than 0.045286
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
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= 0.617798
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1555615256 4.2330444403
2 0.5041491357 13.7185958315
3 0.6153402137 16.7442589737
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.193757145514454
@@ 3 2 -123.845169535342364
@@ 3 3 -123.733978457412803
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4613 %
Double Excitation Contribution (+/-): 0.0670 % / 0.4716 %
||T1||/||T2|| : 13.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954244 |
| 3 1 | 2 5 | 22 | | -0.284623 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017553 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7186 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1006 % / 0.8248 %
||T1||/||T2|| : 10.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.274494 |
| 3 1 | 2 5 | 22 | | 0.956017 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023452 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.039192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7443 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution (+/-): 1.1146 % / 3.5285 %
||T1||/||T2|| : 4.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.929938 |
| 3 1 | 2 4 | 17 | | -0.278842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048473 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047889 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.073751 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.058936 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.093735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
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= 0.615340
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155565 4.233128
2 0.504152 13.718680
3 0.615331 16.744014
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.733987443904752
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2331 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4613 %
Double Excitation Contribution (+/-): 0.0670 % / 0.4716 %
||T1||/||T2|| : 13.5883
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954243 |
| 3 1 | 2 5 | 22 | | -0.284627 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021857 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029564 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019728 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017553 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016846 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199461
Printed all double excitations greater than 0.014679
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7187 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0746 %
Double Excitation Contribution (+/-): 0.1006 % / 0.8248 %
||T1||/||T2|| : 10.3470
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.274501 |
| 3 1 | 2 5 | 22 | | 0.956016 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023179 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037128 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032713 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026757 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023452 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.039192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199072
Printed all double excitations greater than 0.019240
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7440 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3569 %
Double Excitation Contribution (+/-): 1.1146 % / 3.5285 %
||T1||/||T2|| : 4.5318
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.929938 |
| 3 1 | 2 4 | 17 | | -0.278842 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.048472 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.047889 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.073751 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | -0.058937 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.093735 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.195302
Printed all double excitations greater than 0.043096
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= 0.504152
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155735 4.237777
2 0.504357 13.724260
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= 0.504357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155735 4.237771
2 0.504357 13.724253
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.844961629817334
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2378 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4641 %
Double Excitation Contribution (+/-): 0.0666 % / 0.4693 %
||T1||/||T2|| : 13.6234
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954185 |
| 3 1 | 2 5 | 22 | | -0.284852 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021796 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029533 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019708 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017412 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016722 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199463
Printed all double excitations greater than 0.014641
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0814 %
Double Excitation Contribution (+/-): 0.0993 % / 0.8192 %
||T1||/||T2|| : 10.3858
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.274899 |
| 3 1 | 2 5 | 22 | | 0.955933 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.023150 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037072 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032707 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | 0.026753 |
| 4 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.023266 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.038926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199079
Printed all double excitations greater than 0.019168
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155735
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156180 4.249867
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156180
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156179 4.249856
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 -124.193139313735045
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2499 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4713 %
Double Excitation Contribution (+/-): 0.0656 % / 0.4631 %
||T1||/||T2|| : 13.7167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.954035 |
| 3 1 | 2 5 | 22 | | -0.285433 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.021630 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.029460 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | 0.019670 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.017020 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.016361 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199471
Printed all double excitations greater than 0.014542
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
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= 0.556043
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4600418807 12.5183763691
2 0.5377453819 14.6327961944
3 0.5502492712 14.9730443312
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.889276790346713
@@ 4 2 -123.811573289159924
@@ 4 3 -123.799069399824319
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5184 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2692 %
Double Excitation Contribution : 86.7308 %
||T1||/||T2|| : 0.3911
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 | 16 | | -0.215448 |
| 3 2 | 1 1 | 11 | | -0.215448 |
| 4 1 | 1 5 | 9 | | -0.181324 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.837934 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268346 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268346 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.072854
Printed all double excitations greater than 0.186259
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6328 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5518 %
Double Excitation Contribution : 7.4482 %
||T1||/||T2|| : 3.5251
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 | 16 | | -0.655138 |
| 3 2 | 1 1 | 11 | | 0.655138 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.077535 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.056197 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077535 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.077535 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.056197 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9427
Printed all single excitations greater than 0.192408
Printed all double excitations greater than 0.054583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9730 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5344 %
Double Excitation Contribution : 18.4656 %
||T1||/||T2|| : 2.1013
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 | 16 | | 0.613419 |
| 3 2 | 1 1 | 11 | | 0.613419 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.305160 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.092686 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.092686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.180593
Printed all double excitations greater than 0.085943
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= 0.550249
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460100 12.519958
2 0.537753 14.633012
3 0.550260 14.973344
Converged root to diff. -0.000011 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.799058388357295
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2786 %
Double Excitation Contribution : 86.7214 %
||T1||/||T2|| : 0.3913
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 | 16 | | -0.215542 |
| 3 2 | 1 1 | 11 | | -0.215542 |
| 4 1 | 1 5 | 9 | | -0.181342 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.837874 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268351 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.072880
Printed all double excitations greater than 0.186249
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6330 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5565 %
Double Excitation Contribution : 7.4435 %
||T1||/||T2|| : 3.5263
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 | 16 | | -0.655155 |
| 3 2 | 1 1 | 11 | | 0.655155 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.077493 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.056182 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077493 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.077493 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.056182 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077493 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192413
Printed all double excitations greater than 0.054566
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9733 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.5277 %
Double Excitation Contribution : 18.4723 %
||T1||/||T2|| : 2.1008
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 | 16 | | 0.613393 |
| 3 2 | 1 1 | 11 | | 0.613393 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.305310 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.092747 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.092747 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9289
Printed all single excitations greater than 0.180585
Printed all double excitations greater than 0.085959
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= 0.537753
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460224 12.523344
2 0.537769 14.633435
Converged root to diff. -0.000016 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.811549823134015
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5233 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.2902 %
Double Excitation Contribution : 86.7098 %
||T1||/||T2|| : 0.3915
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 | 16 | | -0.215636 |
| 3 2 | 1 1 | 11 | | -0.215636 |
| 4 1 | 1 5 | 9 | | -0.181425 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.837783 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268400 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268400 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.072912
Printed all double excitations greater than 0.186236
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6334 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5671 %
Double Excitation Contribution : 7.4329 %
||T1||/||T2|| : 3.5290
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 | 16 | | -0.655195 |
| 3 2 | 1 1 | 11 | | 0.655195 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.077398 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.056140 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.077398 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.077398 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.056140 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.077398 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192424
Printed all double excitations greater than 0.054527
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460224
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460969 12.543617
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460969
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460963 12.543430
Converged root to diff. 0.000007 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.888356097382825
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5434 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4308 %
Double Excitation Contribution : 86.5692 %
||T1||/||T2|| : 0.3939
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 | 16 | | -0.217040 |
| 3 2 | 1 1 | 11 | | -0.217040 |
| 4 1 | 1 5 | 9 | | -0.181707 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.836921 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.268476 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.268476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9858
Printed all single excitations greater than 0.073296
Printed all double excitations greater than 0.186085
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
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= 0.549787
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4418768781 12.0240815040
2 0.5214505845 14.1893922013
3 0.5451726586 14.8349026735
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.907441792953577
@@ 4 2 -123.827868086573602
@@ 4 3 -123.804146012488403
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0241 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4658 %
Double Excitation Contribution (+/-): 1.0135 % / 75.5206 %
||T1||/||T2|| : 0.5537
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 | 16 | | -0.330723 |
| 3 2 | 1 1 | 11 | | 0.330723 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.777473 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255336 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255336 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.096883
Printed all double excitations greater than 0.174968
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1894 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7716 %
Double Excitation Contribution (+/-): 0.4827 % / 1.7457 %
||T1||/||T2|| : 6.6238
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 | 16 | | 0.669839 |
| 3 2 | 1 1 | 11 | | 0.669839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037786 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031213 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031213 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8349 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2420 %
Double Excitation Contribution (+/-): 0.4958 % / 4.2622 %
||T1||/||T2|| : 4.4741
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 | 16 | | -0.664231 |
| 3 2 | 1 1 | 11 | | 0.664231 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.132873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.195184
Printed all double excitations greater than 0.043626
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= 0.545173
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.441926 12.025419
2 0.521437 14.189034
3 0.545164 14.834660
Converged root to diff. 0.000009 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.804154921349692
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0254 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.4871 %
Double Excitation Contribution (+/-): 1.0134 % / 75.4995 %
||T1||/||T2|| : 0.5540
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 | 16 | | -0.330872 |
| 3 2 | 1 1 | 11 | | 0.330872 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.777361 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255299 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9765
Printed all single excitations greater than 0.096927
Printed all double excitations greater than 0.174943
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1890 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7716 %
Double Excitation Contribution (+/-): 0.4827 % / 1.7457 %
||T1||/||T2|| : 6.6238
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 | 16 | | 0.669839 |
| 3 2 | 1 1 | 11 | | 0.669839 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037786 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031213 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031213 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037786 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9498
Printed all single excitations greater than 0.197759
Printed all double excitations greater than 0.029856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8347 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2392 %
Double Excitation Contribution (+/-): 0.4958 % / 4.2650 %
||T1||/||T2|| : 4.4727
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 | 16 | | -0.664221 |
| 3 2 | 1 1 | 11 | | 0.664221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.132959 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.195181
Printed all double excitations greater than 0.043639
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= 0.521437
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442178 12.032281
2 0.521461 14.189677
Converged root to diff. -0.000024 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.827857633230565
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0323 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.5403 %
Double Excitation Contribution (+/-): 1.0092 % / 75.4505 %
||T1||/||T2|| : 0.5549
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 | 16 | | -0.331246 |
| 3 2 | 1 1 | 11 | | 0.331246 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.777056 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255344 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255344 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.097037
Printed all double excitations greater than 0.174882
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1897 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7788 %
Double Excitation Contribution (+/-): 0.4815 % / 1.7397 %
||T1||/||T2|| : 6.6348
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 | 16 | | 0.669869 |
| 3 2 | 1 1 | 11 | | 0.669869 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.037669 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.031101 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.031101 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.037669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197766
Printed all double excitations greater than 0.029807
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443007 12.054827
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443007
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443000 12.054653
Converged root to diff. 0.000006 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.906318323456574
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0547 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8240 %
Double Excitation Contribution (+/-): 0.9981 % / 75.1780 %
||T1||/||T2|| : 0.5592
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 | 16 | | -0.333221 |
| 3 2 | 1 1 | 11 | | 0.333221 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.775551 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.255122 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.255122 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9766
Printed all single excitations greater than 0.097620
Printed all double excitations greater than 0.174558
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0746175825
Total MP2 energy: -124.3287062513
Total CC2 energy: -124.3322092416
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3865294 | 10.51800 | 84833.398 | 97.66 |
| ^1A1 | 2 | 0.5372527 | 14.61939 | 117913.346 | 95.98 |
| ^1A1 | 3 | 0.5838762 | 15.88808 | 128146.009 | 96.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3463261 | 9.42401 | 76009.785 | 99.52 |
| ^3A1 | 2 | 0.4822830 | 13.12359 | 105848.879 | 99.75 |
| ^3A1 | 3 | 0.5008912 | 13.62994 | 109932.915 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2655403 | 7.22572 | 58279.368 | 97.63 |
| ^1B1 | 2 | 0.5322957 | 14.48450 | 116825.395 | 97.41 |
| ^1B1 | 3 | 0.6335144 | 17.23880 | 139040.334 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1497580 | 4.07512 | 32868.082 | 99.74 |
| ^3B1 | 2 | 0.5025027 | 13.67379 | 110286.601 | 99.72 |
| ^3B1 | 3 | 0.6098675 | 16.59534 | 133850.441 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2655403 | 7.22572 | 58279.368 | 97.63 |
| ^1B2 | 2 | 0.5322957 | 14.48450 | 116825.395 | 97.41 |
| ^1B2 | 3 | 0.6335144 | 17.23880 | 139040.334 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1497580 | 4.07512 | 32868.082 | 99.74 |
| ^3B2 | 2 | 0.5025027 | 13.67379 | 110286.601 | 99.72 |
| ^3B2 | 3 | 0.6098675 | 16.59534 | 133850.441 | 98.23 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5359239 | 14.58323 | 117621.702 | 95.43 |
| ^1A2 | 2 | 0.5372529 | 14.61940 | 117913.382 | 94.81 |
| ^1A2 | 3 | 0.8676646 | 23.61036 | 190430.370 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5191619 | 14.12711 | 113942.861 | 98.59 |
| ^3A2 | 2 | 0.5341665 | 14.53541 | 117235.987 | 98.37 |
| ^3A2 | 3 | 0.8636973 | 23.50240 | 189559.649 | 98.42 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9456798362
2 ^1A1 -123.7949565024
3 ^1A1 -123.7483330571
1 ^3A1 -123.9858831762
2 ^3A1 -123.8499262570
3 ^3A1 -123.8313180205
1 ^1B1 -124.0666688991
2 ^1B1 -123.7999135693
3 ^1B1 -123.6986948609
1 ^3B1 -124.1824512408
2 ^3B1 -123.8297065084
3 ^3B1 -123.7223417552
1 ^1B2 -124.0666688991
2 ^1B2 -123.7999135693
3 ^1B2 -123.6986948609
1 ^3B2 -124.1824512408
2 ^3B2 -123.8297065084
3 ^3B2 -123.7223417552
1 ^1A2 -123.7962853295
2 ^1A2 -123.7949563355
3 ^1A2 -123.4645446255
1 ^3A2 -123.8130473627
2 ^3A2 -123.7980427758
3 ^3A2 -123.4685119211
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3322092416
Total CCSD energy: -124.3432231036
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3882559 | 10.56498 | 85212.322 | 95.50 |
| ^1A1 | 2 | 0.4855236 | 13.21177 | 106560.108 | 33.46 |
| ^1A1 | 3 | 0.5397197 | 14.68652 | 118454.790 | 33.47 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3511951 | 9.55651 | 77078.422 | 99.10 |
| ^3A1 | 2 | 0.4881883 | 13.28428 | 107144.946 | 99.19 |
| ^3A1 | 3 | 0.5013345 | 13.64201 | 110030.203 | 98.64 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2652770 | 7.21856 | 58221.578 | 95.33 |
| ^1B1 | 2 | 0.5219811 | 14.20383 | 114561.606 | 89.90 |
| ^1B1 | 3 | 0.6417974 | 17.46420 | 140858.249 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1566916 | 4.26380 | 34389.836 | 99.53 |
| ^3B1 | 2 | 0.5067530 | 13.78945 | 111219.430 | 99.23 |
| ^3B1 | 3 | 0.6177983 | 16.81115 | 135591.062 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2652770 | 7.21856 | 58221.578 | 95.33 |
| ^1B2 | 2 | 0.5219811 | 14.20383 | 114561.606 | 89.90 |
| ^1B2 | 3 | 0.6417974 | 17.46420 | 140858.249 | 91.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1566916 | 4.26380 | 34389.836 | 99.53 |
| ^3B2 | 2 | 0.5067530 | 13.78945 | 111219.430 | 99.23 |
| ^3B2 | 3 | 0.6177983 | 16.81115 | 135591.062 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4855220 | 13.21172 | 106559.753 | 23.15 |
| ^1A2 | 2 | 0.5380183 | 14.64022 | 118081.372 | 94.58 |
| ^1A2 | 3 | 0.5560432 | 15.13070 | 122037.371 | 72.17 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4709884 | 12.81625 | 103370.015 | 41.04 |
| ^3A2 | 2 | 0.5203267 | 14.15881 | 114198.505 | 98.37 |
| ^3A2 | 3 | 0.5497874 | 14.96048 | 120664.396 | 93.06 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9549671940
2 ^1A1 -123.8576995229
3 ^1A1 -123.8035033640
1 ^3A1 -123.9920279673
2 ^3A1 -123.8550348037
3 ^3A1 -123.8418886068
1 ^1B1 -124.0779460721
2 ^1B1 -123.8212420128
3 ^1B1 -123.7014256905
1 ^3B1 -124.1865314779
2 ^3B1 -123.8364700874
3 ^3B1 -123.7254247622
1 ^1B2 -124.0779460721
2 ^1B2 -123.8212420128
3 ^1B2 -123.7014256905
1 ^3B2 -124.1865314779
2 ^3B2 -123.8364700874
3 ^3B2 -123.7254247622
1 ^1A2 -123.8577011415
2 ^1A2 -123.8052047826
3 ^1A2 -123.7871799215
1 ^3A2 -123.8722346547
2 ^3A2 -123.8228964251
3 ^3A2 -123.7934356590
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3432231036
Total CC3 energy: -124.3493186711
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3829114 | 10.41955 | 84039.341 | 94.77 |
| ^1A1 | 2 | 0.4609620 | 12.54341 | 101169.464 | 20.74 |
| ^1A1 | 3 | 0.5148035 | 14.00852 | 112986.317 | 16.92 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3459942 | 9.41498 | 75936.942 | 98.94 |
| ^3A1 | 2 | 0.4880962 | 13.28177 | 107124.732 | 99.09 |
| ^3A1 | 3 | 0.5032771 | 13.69487 | 110456.564 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2629595 | 7.15549 | 57712.930 | 94.87 |
| ^1B1 | 2 | 0.5197422 | 14.14290 | 114070.219 | 88.70 |
| ^1B1 | 3 | 0.6361339 | 17.31008 | 139615.260 | 81.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1561794 | 4.24986 | 34277.407 | 99.47 |
| ^3B1 | 2 | 0.5043570 | 13.72425 | 110693.575 | 99.08 |
| ^3B1 | 3 | 0.6153312 | 16.74401 | 135049.593 | 95.36 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2629595 | 7.15549 | 57712.930 | 94.87 |
| ^1B2 | 2 | 0.5197422 | 14.14290 | 114070.219 | 88.70 |
| ^1B2 | 3 | 0.6361339 | 17.31008 | 139615.260 | 81.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1561794 | 4.24986 | 34277.407 | 99.47 |
| ^3B2 | 2 | 0.5043570 | 13.72425 | 110693.575 | 99.08 |
| ^3B2 | 3 | 0.6153312 | 16.74401 | 135049.593 | 95.36 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4609626 | 12.54343 | 101169.590 | 13.43 |
| ^1A2 | 2 | 0.5377688 | 14.63343 | 118026.619 | 92.57 |
| ^1A2 | 3 | 0.5502603 | 14.97334 | 120768.172 | 81.53 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4430003 | 12.05465 | 97227.337 | 23.82 |
| ^3A2 | 2 | 0.5214610 | 14.18968 | 114447.468 | 97.78 |
| ^3A2 | 3 | 0.5451637 | 14.83466 | 119649.612 | 95.24 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9664072558
2 ^1A1 -123.8883566729
3 ^1A1 -123.8345151282
1 ^3A1 -124.0033245007
2 ^3A1 -123.8612224756
3 ^3A1 -123.8460415316
1 ^1B1 -124.0863592127
2 ^1B1 -123.8295765067
3 ^1B1 -123.7131847358
1 ^3B1 -124.1931393137
2 ^3B1 -123.8449616298
3 ^3B1 -123.7339874439
1 ^1B2 -124.0863592127
2 ^1B2 -123.8295765067
3 ^1B2 -123.7131847358
1 ^3B2 -124.1931393137
2 ^3B2 -123.8449616298
3 ^3B2 -123.7339874439
1 ^1A2 -123.8883560974
2 ^1A2 -123.8115498231
3 ^1A2 -123.7990583884
1 ^3A2 -123.9063183235
2 ^3A2 -123.8278576332
3 ^3A2 -123.8041549213
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1302.268 175.048
Date and time (Linux) : Wed Oct 9 15:34:53 2019
Host name : nazare087.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 21 minutes 42 seconds
Total wall time used in DALTON: 2 minutes 55 seconds
Date and time (Linux) : Wed Oct 9 15:34:53 2019
Host name : nazare087.cluster
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