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Pierre-Francois Loos 1f055f22a6 data
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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:37:54 2019
Host name : nazare076.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-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: 0.08 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 15:37:54 2019
Host name : nazare076.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
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 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 : 0.031 0.008
.-----------------------------------.
| --- 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 15:37:54 2019
Host name : nazare076.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 : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:37:54 2019
Host name : nazare076.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4163
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6863
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.3220417582360255
Iter. 1: Coupled cluster CC2 energy : -124.3218030099843929
Iter. 2: Coupled cluster CC2 energy : -124.3247109876445506
Iter. 3: Coupled cluster CC2 energy : -124.3255359281018571
Iter. 4: Coupled cluster CC2 energy : -124.3255192769030231
Iter. 5: Coupled cluster CC2 energy : -124.3255151419495945
Iter. 6: Coupled cluster CC2 energy : -124.3255161963812157
Iter. 7: Coupled cluster CC2 energy : -124.3255162448469235
Iter. 8: Coupled cluster CC2 energy : -124.3255161579568977
Iter. 9: Coupled cluster CC2 energy : -124.3255161568457510
CC2 energy converged to within 0.10D-07 is -124.325516156846
Final 2-norm of the CC vector function: 3.83720335D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0746175825
Total MP2 energy: -124.3220417582
Total CC2 energy: -124.3255161568
+--------------------------------------------+
! 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: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3865928737 10.5197272192
2 0.5374315556 14.6242565450
3 0.5840133031 15.8918103734
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.938923283141349
@@ 1 2 -123.788084601283103
@@ 1 3 -123.741502853781469
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6580 %
Double Excitation Contribution : 2.3420 %
||T1||/||T2|| : 6.4574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981726 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.043148 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.095893 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.032821 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.033694 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.032818 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.033694 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.197644
Printed all double excitations greater than 0.030607
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.9854 %
Double Excitation Contribution : 4.0146 %
||T1||/||T2|| : 4.8897
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 | 34 | | 0.671954 |
| 3 3 | 1 1 | 39 | | -0.671958 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.072214 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.042566 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.072217 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.042566 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9577
Printed all single excitations greater than 0.195944
Printed all double excitations greater than 0.040073
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.8918 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2670 %
Double Excitation Contribution : 3.7330 %
||T1||/||T2|| : 5.0782
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.763408 |
| 2 2 | 1 1 | 34 | | 0.411629 |
| 3 3 | 1 1 | 39 | | 0.411625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | -0.038690 |
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.047409 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | 775 | -0.078440 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | -0.047407 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.063151 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.063152 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9705
Printed all single excitations greater than 0.196231
Printed all double excitations greater than 0.038642
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3463153801 9.4237208653
2 0.4821253441 13.1192979765
3 0.5010618408 13.6345862616
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.979200776761644
@@ 1 2 -123.843390812713977
@@ 1 3 -123.824454316093991
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4237 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5202 %
Double Excitation Contribution (+/-): 0.1166 % / 0.3632 %
||T1||/||T2|| : 14.4024
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.982886 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.032186 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.019445 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.013981 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.015535 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.013982 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.015535 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.199520
Printed all double excitations greater than 0.013853
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1193 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7571 %
Double Excitation Contribution (+/-): 0.0598 % / 0.1831 %
||T1||/||T2|| : 20.2657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.968077 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 6 2 3 3 | 28 24 | (-) 402 | 0.010205 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | 0.010239 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.016279 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.016277 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.199757
Printed all double excitations greater than 0.009857
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6346 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 | 34 | | 0.660619 |
| 3 3 | 1 1 | 39 | | 0.660688 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.050280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9357
Printed all single excitations greater than 0.198767
Printed all double excitations greater than 0.022178
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2659127963 7.2358552671
2 0.5326996306 14.4954943173
3 0.6341044207 17.2548590200
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.059603360523738
@@ 2 2 -123.792816526225522
@@ 2 3 -123.691411736177642
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6291 %
Double Excitation Contribution : 2.3709 %
||T1||/||T2|| : 6.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.970057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051210 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050577 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055082 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.044444 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.031444 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.046084 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.044444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4071 %
Double Excitation Contribution : 2.5929 %
||T1||/||T2|| : 6.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.968604 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127345 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.033920 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.039463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7116 %
Double Excitation Contribution : 5.2884 %
||T1||/||T2|| : 4.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.937875 |
| 2 1 | 2 2 | 7 | | -0.207650 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062078 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.089300 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | 0.046069 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.101628 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045993
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498575860 4.0778323497
2 0.5026446225 13.6776559441
3 0.6103274692 16.6078552594
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.175658570836774
@@ 2 2 -123.822871534340067
@@ 2 3 -123.715188687606670
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7386 %
Double Excitation Contribution (+/-): 0.0532 % / 0.2081 %
||T1||/||T2|| : 19.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953926 |
| 2 1 | 2 3 | 12 | | -0.289850 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7221 %
Double Excitation Contribution (+/-): 0.0492 % / 0.2286 %
||T1||/||T2|| : 18.9441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.284403 |
| 2 1 | 2 3 | 12 | | 0.955814 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.013207 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011011 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.017724 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.014815 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.019441 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.012890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199722
Printed all double excitations greater than 0.010543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2360 %
Double Excitation Contribution (+/-): 0.5723 % / 1.1917 %
||T1||/||T2|| : 7.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.950808 |
| 2 1 | 2 2 | 7 | | -0.262703 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.027845 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.039007 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.044403 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.041840 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026563
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2659127963 7.2358552671
2 0.5326996306 14.4954943173
3 0.6341044207 17.2548590200
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.059603360523738
@@ 3 2 -123.792816526225522
@@ 3 3 -123.691411736177628
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2359 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6291 %
Double Excitation Contribution : 2.3709 %
||T1||/||T2|| : 6.4171
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.970057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051210 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.050577 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.055082 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.044444 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.031444 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.046084 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.044444 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9779
Printed all single excitations greater than 0.197615
Printed all double excitations greater than 0.030795
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4955 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4071 %
Double Excitation Contribution : 2.5929 %
||T1||/||T2|| : 6.1292
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.968604 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.127345 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.033920 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.039463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.197390
Printed all double excitations greater than 0.032205
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.2549 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7116 %
Double Excitation Contribution : 5.2884 %
||T1||/||T2|| : 4.2319
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.937875 |
| 3 1 | 2 2 | 7 | | -0.207650 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | 229 | -0.062078 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.101628 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.089300 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | 0.046069 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9731
Printed all single excitations greater than 0.194640
Printed all double excitations greater than 0.045993
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1498575860 4.0778323497
2 0.5026446225 13.6776559441
3 0.6103274692 16.6078552594
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.175658570836774
@@ 3 2 -123.822871534340052
@@ 3 3 -123.715188687606656
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.0778 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7386 %
Double Excitation Contribution (+/-): 0.0532 % / 0.2081 %
||T1||/||T2|| : 19.5348
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953926 |
| 3 1 | 2 3 | 12 | | -0.289850 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.019709 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199738
Printed all double excitations greater than 0.010225
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6777 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7221 %
Double Excitation Contribution (+/-): 0.0492 % / 0.2286 %
||T1||/||T2|| : 18.9441
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.284403 |
| 3 1 | 2 3 | 12 | | 0.955814 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.013207 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.011011 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.017724 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.014815 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.019441 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.012890 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199722
Printed all double excitations greater than 0.010543
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2360 %
Double Excitation Contribution (+/-): 0.5723 % / 1.1917 %
||T1||/||T2|| : 7.4626
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.950808 |
| 3 1 | 2 2 | 7 | | -0.262703 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 9 1 1 | 5 9 | (-) 229 | 0.027845 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.041840 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.044403 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.039007 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.198228
Printed all double excitations greater than 0.026563
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5360806679 14.5874970212
2 0.5374316826 14.6242600008
3 0.8678783118 23.6161701909
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.789435488967712
@@ 4 2 -123.788084474283721
@@ 4 3 -123.457637845008222
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.5875 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4331 %
Double Excitation Contribution : 4.5669 %
||T1||/||T2|| : 4.5713
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 | 12 | | 0.669043 |
| 3 2 | 1 1 | 7 | | -0.669043 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.065413 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.065413 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.065413 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.065413 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9552
Printed all single excitations greater than 0.195380
Printed all double excitations greater than 0.042741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8088 %
Double Excitation Contribution : 5.1912 %
||T1||/||T2|| : 4.2736
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 | 12 | | 0.667824 |
| 3 2 | 1 1 | 7 | | 0.667824 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.075206 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.068337 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.068337 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.075206 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9553
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045569
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.6162 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7640 %
Double Excitation Contribution : 6.2360 %
||T1||/||T2|| : 3.8776
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 | 13 | | 0.655964 |
| 3 2 | 2 1 | 8 | | 0.655964 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.051674 |
| 4 1 1 1 | 2 11 2 2 | 4 22 | 1124 | -0.068086 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | 1119 | -0.073752 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | 1334 | -0.068086 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | 1339 | -0.073752 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9399
Printed all single excitations greater than 0.193664
Printed all double excitations greater than 0.049944
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 7
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 0.5193246586 14.1315428155
2 0.5343698480 14.5409432436
3 0.8638560271 23.5067182557
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.806191498222006
@@ 4 2 -123.791146308864811
@@ 4 3 -123.461660129739798
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.1315 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5924 %
Double Excitation Contribution (+/-): 0.3700 % / 1.0376 %
||T1||/||T2|| : 8.3691
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 | 12 | | 0.676246 |
| 3 2 | 1 1 | 7 | | 0.676246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.031105 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.027645 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.027645 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.031105 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9582
Printed all single excitations greater than 0.198587
Printed all double excitations greater than 0.023729
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3679 %
Double Excitation Contribution (+/-): 0.3955 % / 1.2367 %
||T1||/||T2|| : 7.7634
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 | 12 | | -0.679274 |
| 3 2 | 1 1 | 7 | | 0.679274 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.036654 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.029659 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | -0.029659 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | -0.036654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025551
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.5067 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4334 %
Double Excitation Contribution (+/-): 0.4056 % / 1.1611 %
||T1||/||T2|| : 7.9266
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 | 13 | | 0.592838 |
| 3 2 | 2 1 | 8 | | 0.592838 |
| 4 1 | 1 3 | 5 | | 0.471508 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 11 2 2 | 4 22 | (-) 1124 | 0.030031 |
| 3 1 2 1 | 4 8 1 2 | 10 19 | (+) 1082 | 0.025579 |
| 2 1 3 1 | 4 10 1 2 | 15 21 | (-) 1119 | 0.032598 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (+) 1334 | -0.025579 |
| 4 2 1 2 | 2 2 3 1 | 6 35 | (-) 1334 | 0.030031 |
| 3 2 2 2 | 5 2 1 1 | 11 35 | (-) 1339 | 0.032598 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9646
Printed all single excitations greater than 0.198427
Printed all double excitations greater than 0.025033
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3255161568457510
Iter. 1: Coupled cluster CCSD energy : -124.3293256377392737
Iter. 2: Coupled cluster CCSD energy : -124.3368645539960653
Iter. 3: Coupled cluster CCSD energy : -124.3371184348327034
Iter. 4: Coupled cluster CCSD energy : -124.3369967000252103
Iter. 5: Coupled cluster CCSD energy : -124.3369953453051266
Iter. 6: Coupled cluster CCSD energy : -124.3369758931923457
Iter. 7: Coupled cluster CCSD energy : -124.3369747046618130
Iter. 8: Coupled cluster CCSD energy : -124.3369745910882500
Iter. 9: Coupled cluster CCSD energy : -124.3369746012745338
Iter. 10: Coupled cluster CCSD energy : -124.3369745473158758
Iter. 11: Coupled cluster CCSD energy : -124.3369745518745901
CCSD energy converged to within 0.10D-07 is -124.336974551875
Final 2-norm of the CC vector function: 2.58278944D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3255161568
Total CCSD energy: -124.3369745519
+--------------------------------------------+
! 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: 1937
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 0.3883084952 10.5664116552
2 0.4850540172 13.1989912256
3 0.5392796316 14.6745452528
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.948666056662717
@@ 1 2 -123.851920534636832
@@ 1 3 -123.797694920248333
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.5664 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.4751 %
Double Excitation Contribution : 4.5249 %
||T1||/||T2|| : 4.5934
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.971246 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.056163 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.133405 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058690 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.044205 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.047742 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.044205 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.047742 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9880
Printed all single excitations greater than 0.195423
Printed all double excitations greater than 0.042544
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.1990 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1446 %
Double Excitation Contribution : 66.8554 %
||T1||/||T2|| : 0.7041
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.225094 |
| 2 2 | 1 1 | 34 | | 0.361905 |
| 3 3 | 1 1 | 39 | | -0.361905 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.471161 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.311542 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.471161 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.311542 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9750
Printed all single excitations greater than 0.115143
Printed all double excitations greater than 0.163530
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.6745 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.1635 %
Double Excitation Contribution : 66.8365 %
||T1||/||T2|| : 0.7044
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.410916 |
| 1 1 | 3 3 | 25 | | -0.117337 |
| 2 2 | 1 1 | 34 | | 0.257668 |
| 3 3 | 1 1 | 39 | | 0.257668 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.449137 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.339764 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.449137 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.339764 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9745
Printed all single excitations greater than 0.115176
Printed all double excitations greater than 0.163507
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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 0.3512355818 9.5576063645
2 0.4881179654 13.2823654959
3 0.5014449811 13.6450120412
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.985738970075730
@@ 1 2 -123.848856586487784
@@ 1 3 -123.835529570762489
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.5576 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0980 %
Double Excitation Contribution (+/-): 0.1421 % / 0.7599 %
||T1||/||T2|| : 10.4819
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981669 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.046139 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.031989 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.021027 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.022749 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.021027 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.022749 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.199096
Printed all double excitations greater than 0.018994
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2824 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1847 %
Double Excitation Contribution (+/-): 0.1031 % / 0.7123 %
||T1||/||T2|| : 11.0295
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.924526 |
| 2 2 | 1 1 | 34 | | -0.232546 |
| 3 3 | 1 1 | 39 | | -0.232557 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.044754 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.044754 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9833
Printed all single excitations greater than 0.199183
Printed all double excitations greater than 0.018059
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6298 %
Double Excitation Contribution (+/-): 0.5493 % / 0.8210 %
||T1||/||T2|| : 8.4841
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.338586 |
| 2 2 | 1 1 | 34 | | 0.630243 |
| 3 3 | 1 1 | 39 | | 0.630297 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.040047 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9543
Printed all single excitations greater than 0.198625
Printed all double excitations greater than 0.023411
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2656261402 7.2280549563
2 0.5223017565 14.2125537703
3 0.6421658056 17.4742204625
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.071348411705827
@@ 2 2 -123.814672795351541
@@ 2 3 -123.694808746281538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3052 %
Double Excitation Contribution : 4.6948 %
||T1||/||T2|| : 4.5056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.958011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085399 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.068401 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091530 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060693 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.044207 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.061078 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8248 %
Double Excitation Contribution : 10.1752 %
||T1||/||T2|| : 2.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.931204 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.273184 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.082368 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | 498 | -0.064554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189552
Printed all double excitations greater than 0.063797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5615 %
Double Excitation Contribution : 8.4385 %
||T1||/||T2|| : 3.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.910816 |
| 2 1 | 2 2 | 7 | | -0.220000 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.067961 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111774 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.082697 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.096040 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.064196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191376
Printed all double excitations greater than 0.058098
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1568993553 4.2694486399
2 0.5069689053 13.7953256635
3 0.6181247725 16.8200306747
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.180075196554483
@@ 2 2 -123.830005646615774
@@ 2 3 -123.718849779355850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.0565 % / 0.4111 %
||T1||/||T2|| : 14.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.953113 |
| 2 1 | 2 3 | 12 | | -0.289173 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019545 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028809 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.013939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2304 %
Double Excitation Contribution (+/-): 0.0759 % / 0.6938 %
||T1||/||T2|| : 11.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.280834 |
| 2 1 | 2 3 | 12 | | 0.954774 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022891 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018487 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032511 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018988 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.034620 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032913 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.4826 % / 1.4164 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.944934 |
| 2 1 | 2 2 | 7 | | -0.278310 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | -0.028714 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.036128 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.034230 |
| 1 1 2 1 | 7 5 1 2 | 22 16 | (+) 442 | -0.030943 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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 0.2656261402 7.2280549563
2 0.5223017565 14.2125537703
3 0.6421658056 17.4742204625
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.071348411705827
@@ 3 2 -123.814672795351555
@@ 3 3 -123.694808746281538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.2281 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3052 %
Double Excitation Contribution : 4.6948 %
||T1||/||T2|| : 4.5056
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.958011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.085399 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.068401 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.091530 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060693 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.044207 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.061078 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9753
Printed all single excitations greater than 0.195249
Printed all double excitations greater than 0.043335
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2126 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 89.8248 %
Double Excitation Contribution : 10.1752 %
||T1||/||T2|| : 2.9712
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.931204 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.273184 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.082368 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | 498 | -0.064554 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9761
Printed all single excitations greater than 0.189552
Printed all double excitations greater than 0.063797
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.5615 %
Double Excitation Contribution : 8.4385 %
||T1||/||T2|| : 3.2940
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.910816 |
| 3 1 | 2 2 | 7 | | -0.220000 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.082697 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.111774 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.067961 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.096040 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.064196 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.191376
Printed all double excitations greater than 0.058098
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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 0.1568993553 4.2694486399
2 0.5069689053 13.7953256635
3 0.6181247725 16.8200306747
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.180075196554498
@@ 3 2 -123.830005646615788
@@ 3 3 -123.718849779355850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2694 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5324 %
Double Excitation Contribution (+/-): 0.0565 % / 0.4111 %
||T1||/||T2|| : 14.5897
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.953113 |
| 3 1 | 2 3 | 12 | | -0.289173 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.019545 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.028809 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019014 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.013939 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199532
Printed all double excitations greater than 0.013676
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7953 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2304 %
Double Excitation Contribution (+/-): 0.0759 % / 0.6938 %
||T1||/||T2|| : 11.3547
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.280834 |
| 3 1 | 2 3 | 12 | | 0.954774 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.022891 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.018487 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018988 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032511 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.034620 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032913 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026446 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9979
Printed all single excitations greater than 0.199229
Printed all double excitations greater than 0.017546
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.8200 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1010 %
Double Excitation Contribution (+/-): 0.4826 % / 1.4164 %
||T1||/||T2|| : 7.1874
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.944934 |
| 3 1 | 2 2 | 7 | | -0.278310 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.034230 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.036128 |
| 1 1 3 1 | 5 5 1 2 | 22 16 | (+) 442 | -0.030943 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | 0.028714 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198092
Printed all double excitations greater than 0.027561
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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 0.4850506970 13.1989008786
2 0.5380891916 14.6421517328
3 0.5560386218 15.1305805728
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.851923854828740
@@ 4 2 -123.798885360238273
@@ 4 3 -123.780935930094728
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.1989 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 22.8958 %
Double Excitation Contribution : 77.1042 %
||T1||/||T2|| : 0.5449
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 | 12 | | -0.300792 |
| 3 2 | 1 1 | 7 | | -0.300792 |
| 4 1 | 1 3 | 5 | | -0.187093 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.783267 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.258935 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.258935 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9816
Printed all single excitations greater than 0.095699
Printed all double excitations greater than 0.175618
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6422 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5692 %
Double Excitation Contribution : 5.4308 %
||T1||/||T2|| : 4.1729
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 | 12 | | 0.663379 |
| 3 2 | 1 1 | 7 | | -0.663379 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.060610 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.060610 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.060610 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.060610 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.194493
Printed all double excitations greater than 0.046608
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.1306 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.4035 %
Double Excitation Contribution : 27.5965 %
||T1||/||T2|| : 1.6198
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 | 12 | | 0.575606 |
| 3 2 | 1 1 | 7 | | 0.575606 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.433997 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.138640 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.138640 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9431
Printed all single excitations greater than 0.170181
Printed all double excitations greater than 0.105065
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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 0.4705624434 12.8046554421
2 0.5204174321 14.1612786944
3 0.5498505234 14.9621938503
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.866412108477462
@@ 4 2 -123.816557119776590
@@ 4 3 -123.787124028475375
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.8047 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 40.7379 %
Double Excitation Contribution (+/-): 0.6513 % / 58.6109 %
||T1||/||T2|| : 0.8291
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 | 12 | | -0.435756 |
| 3 2 | 1 1 | 7 | | 0.435756 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.681554 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.229282 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.229282 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9744
Printed all single excitations greater than 0.127652
Printed all double excitations greater than 0.153964
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3677 %
Double Excitation Contribution (+/-): 0.3697 % / 1.2625 %
||T1||/||T2|| : 7.7630
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 | 12 | | 0.672900 |
| 3 2 | 1 1 | 7 | | 0.672900 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.029180 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.029180 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9525
Printed all single excitations greater than 0.198361
Printed all double excitations greater than 0.025552
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9622 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1045 %
Double Excitation Contribution (+/-): 0.3676 % / 6.5279 %
||T1||/||T2|| : 3.6745
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 | 12 | | -0.657777 |
| 3 2 | 1 1 | 7 | | 0.657777 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.203010 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | -0.066283 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | -0.066283 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9567
Printed all single excitations greater than 0.192981
Printed all double excitations greater than 0.052518
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.3369745518745901
Iter. 1: Coupled cluster CC3 energy : -124.3428051081173322
Iter. 2: Coupled cluster CC3 energy : -124.3425770521628948
Iter. 3: Coupled cluster CC3 energy : -124.3429257863761137
Iter. 4: Coupled cluster CC3 energy : -124.3429755202473501
Iter. 5: Coupled cluster CC3 energy : -124.3429744516541149
Iter. 6: Coupled cluster CC3 energy : -124.3429741178283905
Iter. 7: Coupled cluster CC3 energy : -124.3429742210251874
Iter. 8: Coupled cluster CC3 energy : -124.3429742000289338
Iter. 9: Coupled cluster CC3 energy : -124.3429742078492239
CC3 energy converged to within 0.10D-07 is -124.342974207849
Final 2-norm of the CC vector function: 3.27099860D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3369745519
Total CC3 energy: -124.3429742078
+--------------------------------------------+
! 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: 1937
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= 0.539280
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3824588674 10.4072351849
2 0.4608383950 12.5400506242
3 0.5152229106 14.0199285737
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.960515340463616
@@ 1 2 -123.882135812881003
@@ 1 3 -123.827751297263291
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4072 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7163 %
Double Excitation Contribution : 5.2837 %
||T1||/||T2|| : 4.2339
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.967981 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061602 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.137003 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058769 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.053097 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055184 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.053097 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055184 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194645
Printed all double excitations greater than 0.045973
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5401 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8102 %
Double Excitation Contribution : 79.1898 %
||T1||/||T2|| : 0.5126
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.225733 |
| 2 2 | 1 1 | 34 | | 0.270356 |
| 3 3 | 1 1 | 39 | | -0.270356 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.519916 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332772 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.519916 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.332772 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.091236
Printed all double excitations greater than 0.177977
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.1521 %
Double Excitation Contribution : 82.8479 %
||T1||/||T2|| : 0.4550
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.280794 |
| 1 1 | 3 3 | 25 | | -0.121557 |
| 2 2 | 1 1 | 34 | | 0.184285 |
| 3 3 | 1 1 | 39 | | 0.184285 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.521320 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.351484 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.521320 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.351484 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.082830
Printed all double excitations greater than 0.182042
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= 0.515223
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382545 10.409585
2 0.461070 12.546357
3 0.515442 14.025901
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= 0.515442
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382545 10.409567
2 0.461068 12.546311
3 0.515441 14.025860
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 -123.827533325451370
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7220 %
Double Excitation Contribution : 5.2780 %
||T1||/||T2|| : 4.2363
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.968007 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061553 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.136969 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058782 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.053035 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.055138 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.053035 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.055138 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194650
Printed all double excitations greater than 0.045948
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5463 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.8492 %
Double Excitation Contribution : 79.1508 %
||T1||/||T2|| : 0.5132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.225878 |
| 2 2 | 1 1 | 34 | | 0.270635 |
| 3 3 | 1 1 | 39 | | -0.270635 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.519735 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332796 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.519735 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.332796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.091322
Printed all double excitations greater than 0.177934
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.0259 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 17.2615 %
Double Excitation Contribution : 82.7385 %
||T1||/||T2|| : 0.4568
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.281631 |
| 1 1 | 3 3 | 25 | | -0.121581 |
| 2 2 | 1 1 | 34 | | 0.185068 |
| 3 3 | 1 1 | 39 | | 0.185068 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.520831 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.351467 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.520831 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.351467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9758
Printed all single excitations greater than 0.083094
Printed all double excitations greater than 0.181921
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= 0.461068
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382736 10.414771
2 0.461574 12.560070
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= 0.461574
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382734 10.414732
2 0.461570 12.559968
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 -123.881403865235470
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4147 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7379 %
Double Excitation Contribution : 5.2621 %
||T1||/||T2|| : 4.2431
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.968080 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061437 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.136899 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058786 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.052818 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054975 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.052818 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194667
Printed all double excitations greater than 0.045879
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.5600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 20.9872 %
Double Excitation Contribution : 79.0128 %
||T1||/||T2|| : 0.5154
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 3 | 26 | | -0.226007 |
| 2 2 | 1 1 | 34 | | 0.271772 |
| 3 3 | 1 1 | 39 | | -0.271772 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.519156 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | -0.332710 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.519156 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.332710 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9794
Printed all single excitations greater than 0.091624
Printed all double excitations greater than 0.177778
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382734
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382994 10.421784
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.382994
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.382993 10.421765
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 -123.959981387018743
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.4218 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7586 %
Double Excitation Contribution : 5.2414 %
||T1||/||T2|| : 4.2519
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.968172 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.061316 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | -0.136837 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | 323 | -0.058807 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | 584 | 0.052524 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.054761 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | 764 | 0.052524 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.054761 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9873
Printed all single excitations greater than 0.194688
Printed all double excitations greater than 0.045788
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
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= 0.501445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3455422441 9.4026827643
2 0.4880228686 13.2797777794
3 0.5033529676 13.6969309955
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.997431963772641
@@ 1 2 -123.854951339296491
@@ 1 3 -123.839621240216687
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4027 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1756 % / 0.8941 %
||T1||/||T2|| : 9.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047094 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032498 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025327 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026170 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025327 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026170 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021670 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021670 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0948 %
Double Excitation Contribution (+/-): 0.1122 % / 0.7930 %
||T1||/||T2|| : 10.4630
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.943417 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019412 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.047358 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.047358 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019028
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6969 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1125 %
Double Excitation Contribution (+/-): 0.8483 % / 1.0392 %
||T1||/||T2|| : 7.2097
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.291441 |
| 2 2 | 1 1 | 34 | | 0.638420 |
| 3 3 | 1 1 | 39 | | 0.638463 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028477 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027934 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.028479 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027936 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.055113 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198104
Printed all double excitations greater than 0.027477
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= 0.503353
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345537 9.402550
2 0.488023 13.279775
3 0.503354 13.696970
Converged root to diff. -0.000001 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.839619815065461
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4025 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1756 % / 0.8941 %
||T1||/||T2|| : 9.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981278 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047094 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032498 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025327 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026171 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025327 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026171 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021669 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.1122 % / 0.7929 %
||T1||/||T2|| : 10.4637
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.943443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019413 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.047355 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.047356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.6970 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1120 %
Double Excitation Contribution (+/-): 0.8487 % / 1.0392 %
||T1||/||T2|| : 7.2088
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.291301 |
| 2 2 | 1 1 | 34 | | 0.638450 |
| 3 3 | 1 1 | 39 | | 0.638492 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (+) 584 | 0.028479 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.027938 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (+) 764 | 0.028480 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.027940 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.055136 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9520
Printed all single excitations greater than 0.198103
Printed all double excitations greater than 0.027481
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= 0.488023
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.345577 9.403623
2 0.488024 13.279809
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 -123.854950186356959
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4036 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9303 %
Double Excitation Contribution (+/-): 0.1756 % / 0.8941 %
||T1||/||T2|| : 9.6169
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981279 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047095 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032498 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025327 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026170 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025327 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026170 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021669 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021669 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198927
Printed all double excitations greater than 0.020685
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.2798 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0949 %
Double Excitation Contribution (+/-): 0.1122 % / 0.7929 %
||T1||/||T2|| : 10.4636
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.943444 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019411 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | 0.047356 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | 0.047356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.199093
Printed all double excitations greater than 0.019027
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.345577
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346048 9.416438
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346048
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346047 9.416409
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 -123.996927544204510
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4164 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9400 %
Double Excitation Contribution (+/-): 0.1734 % / 0.8866 %
||T1||/||T2|| : 9.6612
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.981302 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | -0.047034 |
| 1 1 1 1 | 3 1 3 3 | 25 23 | (-) 323 | -0.032486 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.025070 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.025984 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.025070 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.025984 |
| 1 2 2 1 | 1 1 1 3 | 16 11 | (-) 1077 | -0.021502 |
| 1 3 3 1 | 1 1 1 3 | 18 11 | (-) 1516 | -0.021502 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9848
Printed all single excitations greater than 0.198937
Printed all double excitations greater than 0.020591
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.642166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2625178267 7.1434734455
2 0.5199862998 14.1495469890
3 0.6364632567 17.3190462125
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.080456381105137
@@ 2 2 -123.822987908002403
@@ 2 3 -123.706510951188235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7851 %
Double Excitation Contribution : 5.2149 %
||T1||/||T2|| : 4.2633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956565 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092830 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071288 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093882 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060809 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054270 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060431 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6250 %
Double Excitation Contribution : 11.3750 %
||T1||/||T2|| : 2.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.925811 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287368 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.088296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188282
Printed all double excitations greater than 0.067454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6119 %
Double Excitation Contribution : 18.3881 %
||T1||/||T2|| : 2.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.854241 |
| 2 1 | 2 2 | 7 | | -0.216174 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.091062 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230101 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104909 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158944 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.118689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.180679
Printed all double excitations greater than 0.085763
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= 0.636463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262531 7.143836
2 0.519995 14.149781
3 0.636486 17.319678
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 -123.706487732221703
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7852 %
Double Excitation Contribution : 5.2148 %
||T1||/||T2|| : 4.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956563 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092828 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071285 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093881 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060810 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.054268 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060432 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6250 %
Double Excitation Contribution : 11.3750 %
||T1||/||T2|| : 2.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.925810 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287369 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.088297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188282
Printed all double excitations greater than 0.067454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6216 %
Double Excitation Contribution : 18.3784 %
||T1||/||T2|| : 2.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.854296 |
| 2 1 | 2 2 | 7 | | -0.216177 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.090990 |
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230062 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | -0.104834 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.158903 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | 0.118683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.180689
Printed all double excitations greater than 0.085740
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= 0.519995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262815 7.151558
2 0.520178 14.154758
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= 0.520178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262815 7.151547
2 0.520178 14.154751
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 -123.822796652764069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8092 %
Double Excitation Contribution : 5.1908 %
||T1||/||T2|| : 4.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956637 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092500 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071194 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093825 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060801 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.053803 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060430 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6735 %
Double Excitation Contribution : 11.3265 %
||T1||/||T2|| : 2.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.926011 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.286821 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.088159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188333
Printed all double excitations greater than 0.067310
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263354 7.166227
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263353 7.166202
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 -124.079621136586383
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8532 %
Double Excitation Contribution : 5.1468 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.956778 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.091888 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071052 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093716 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.060777 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.052960 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.060414 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.618125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557846037 4.2391147065
2 0.5044041346 13.7255347048
3 0.6156340152 16.7522537200
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.187189604105654
@@ 2 2 -123.838570073209553
@@ 2 3 -123.727340192660236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4603 %
Double Excitation Contribution (+/-): 0.0665 % / 0.4732 %
||T1||/||T2|| : 13.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954357 |
| 2 1 | 2 3 | 12 | | -0.284189 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017578 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0732 %
Double Excitation Contribution (+/-): 0.1002 % / 0.8266 %
||T1||/||T2|| : 10.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.274032 |
| 2 1 | 2 3 | 12 | | 0.956138 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.039200 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023457 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037147 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032966 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution (+/-): 1.1194 % / 3.5446 %
||T1||/||T2|| : 4.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.929899 |
| 2 1 | 2 2 | 7 | | -0.278529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048448 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047881 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.059179 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.074022 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.094192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043193
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= 0.615634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155788 4.239199
2 0.504407 13.725620
3 0.615625 16.752007
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 -123.727349276458739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4603 %
Double Excitation Contribution (+/-): 0.0665 % / 0.4732 %
||T1||/||T2|| : 13.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954355 |
| 2 1 | 2 3 | 12 | | -0.284194 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017578 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0732 %
Double Excitation Contribution (+/-): 0.1002 % / 0.8266 %
||T1||/||T2|| : 10.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.274038 |
| 2 1 | 2 3 | 12 | | 0.956136 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.039200 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023457 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037147 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032966 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution (+/-): 1.1194 % / 3.5447 %
||T1||/||T2|| : 4.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | 0.929899 |
| 2 1 | 2 2 | 7 | | -0.278529 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.048448 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | 0.047881 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (+) 469 | 0.059179 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.074022 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.094193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043193
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= 0.504407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155958 4.243837
2 0.504611 13.731177
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= 0.504611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155958 4.243830
2 0.504611 13.731171
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 -123.838362961359920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.0661 % / 0.4708 %
||T1||/||T2|| : 13.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954298 |
| 2 1 | 2 3 | 12 | | -0.284419 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021857 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029719 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019805 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017437 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.0989 % / 0.8211 %
||T1||/||T2|| : 10.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.274434 |
| 2 1 | 2 3 | 12 | | 0.956054 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023046 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.038930 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.023275 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.037100 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | 0.032961 |
| 1 1 2 1 | 7 7 1 2 | 22 18 | (-) 498 | 0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019183
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156401 4.255887
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156401 4.255876
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 -124.186573625087675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4702 %
Double Excitation Contribution (+/-): 0.0651 % / 0.4646 %
||T1||/||T2|| : 13.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.954148 |
| 2 1 | 2 3 | 12 | | -0.285002 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021692 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029645 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019768 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.017046 |
| 2 1 3 3 | 4 3 1 1 | 15 20 | (-) 1523 | -0.016380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014557
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
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= 0.642166
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2625178267 7.1434734455
2 0.5199862998 14.1495469890
3 0.6364632567 17.3190462125
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.080456381105137
@@ 3 2 -123.822987908002389
@@ 3 3 -123.706510951188235
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1435 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7851 %
Double Excitation Contribution : 5.2149 %
||T1||/||T2|| : 4.2633
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956565 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092830 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071288 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093882 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060809 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054270 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060431 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060809 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1495 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6250 %
Double Excitation Contribution : 11.3750 %
||T1||/||T2|| : 2.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.925811 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287368 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.088296 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188282
Printed all double excitations greater than 0.067454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3190 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6119 %
Double Excitation Contribution : 18.3881 %
||T1||/||T2|| : 2.1067
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.854241 |
| 3 1 | 2 2 | 7 | | -0.216174 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104909 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230101 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.091062 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.158944 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.118689 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.180679
Printed all double excitations greater than 0.085763
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= 0.636463
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262531 7.143836
2 0.519995 14.149781
3 0.636486 17.319678
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 -123.706487732221717
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.7852 %
Double Excitation Contribution : 5.2148 %
||T1||/||T2|| : 4.2634
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956563 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092828 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071285 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093881 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060810 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.054268 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060432 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060810 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194715
Printed all double excitations greater than 0.045672
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1498 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6250 %
Double Excitation Contribution : 11.3750 %
||T1||/||T2|| : 2.7913
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.925810 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.287369 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.088297 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188282
Printed all double excitations greater than 0.067454
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.3197 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.6216 %
Double Excitation Contribution : 18.3784 %
||T1||/||T2|| : 2.1074
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.854296 |
| 3 1 | 2 2 | 7 | | -0.216177 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | -0.104834 |
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.230062 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | -0.090990 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.158903 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | 0.118683 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9424
Printed all single excitations greater than 0.180689
Printed all double excitations greater than 0.085740
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= 0.519995
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262815 7.151558
2 0.520178 14.154758
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= 0.520178
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.262815 7.151547
2 0.520178 14.154751
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 -123.822796652764069
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1515 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8092 %
Double Excitation Contribution : 5.1908 %
||T1||/||T2|| : 4.2737
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956637 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.092500 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071194 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093825 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060801 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.053803 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060430 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194740
Printed all double excitations greater than 0.045567
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1548 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.6735 %
Double Excitation Contribution : 11.3265 %
||T1||/||T2|| : 2.7980
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.926011 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.286821 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.088159 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9734
Printed all single excitations greater than 0.188333
Printed all double excitations greater than 0.067310
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.262815
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263354 7.166227
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.263354
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.263353 7.166202
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 -124.079621136586397
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.1662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8532 %
Double Excitation Contribution : 5.1468 %
||T1||/||T2|| : 4.2930
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.956778 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.091888 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | -0.071052 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.093716 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | 0.060777 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.052960 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.060414 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.060777 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9755
Printed all single excitations greater than 0.194785
Printed all double excitations greater than 0.045373
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
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= 0.618125
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1557846037 4.2391147065
2 0.5044041346 13.7255347048
3 0.6156340152 16.7522537200
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.187189604105654
@@ 3 2 -123.838570073209553
@@ 3 3 -123.727340192660236
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2391 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4603 %
Double Excitation Contribution (+/-): 0.0665 % / 0.4732 %
||T1||/||T2|| : 13.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954357 |
| 3 1 | 2 3 | 12 | | -0.284189 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017578 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7255 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0732 %
Double Excitation Contribution (+/-): 0.1002 % / 0.8266 %
||T1||/||T2|| : 10.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.274032 |
| 3 1 | 2 3 | 12 | | 0.956138 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023457 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.039200 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037147 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032966 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7523 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution (+/-): 1.1194 % / 3.5446 %
||T1||/||T2|| : 4.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.929899 |
| 3 1 | 2 2 | 7 | | -0.278529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047881 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.074022 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048448 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059179 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.094192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043193
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= 0.615634
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155788 4.239199
2 0.504407 13.725620
3 0.615625 16.752007
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 -123.727349276458739
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2392 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4603 %
Double Excitation Contribution (+/-): 0.0665 % / 0.4732 %
||T1||/||T2|| : 13.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954355 |
| 3 1 | 2 3 | 12 | | -0.284194 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021917 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029749 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019825 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017578 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016863 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199460
Printed all double excitations greater than 0.014693
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7256 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0732 %
Double Excitation Contribution (+/-): 0.1002 % / 0.8266 %
||T1||/||T2|| : 10.3391
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.274038 |
| 3 1 | 2 3 | 12 | | 0.956136 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023077 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023457 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.039200 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037147 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032966 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026830 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199071
Printed all double excitations greater than 0.019254
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.7520 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3360 %
Double Excitation Contribution (+/-): 1.1194 % / 3.5447 %
||T1||/||T2|| : 4.5211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | 0.929899 |
| 3 1 | 2 2 | 7 | | -0.278529 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | 0.047881 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.074022 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | 0.048448 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (+) 1383 | -0.059179 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.094193 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9822
Printed all single excitations greater than 0.195280
Printed all double excitations greater than 0.043193
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= 0.504407
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155958 4.243837
2 0.504611 13.731177
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= 0.504611
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.155958 4.243830
2 0.504611 13.731171
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 -123.838362961359920
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2438 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4630 %
Double Excitation Contribution (+/-): 0.0661 % / 0.4708 %
||T1||/||T2|| : 13.6099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954298 |
| 3 1 | 2 3 | 12 | | -0.284419 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021857 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029719 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019805 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017437 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199462
Printed all double excitations greater than 0.014656
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.7312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0800 %
Double Excitation Contribution (+/-): 0.0989 % / 0.8211 %
||T1||/||T2|| : 10.3776
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.274434 |
| 3 1 | 2 3 | 12 | | 0.956054 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.023046 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.023275 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.038930 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.037100 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | 0.032961 |
| 1 1 3 1 | 5 7 1 2 | 22 18 | (-) 498 | 0.026829 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9976
Printed all single excitations greater than 0.199078
Printed all double excitations greater than 0.019183
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.155958
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156401 4.255887
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.156401
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.156401 4.255876
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 -124.186573625087675
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.2559 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4702 %
Double Excitation Contribution (+/-): 0.0651 % / 0.4646 %
||T1||/||T2|| : 13.7028
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.954148 |
| 3 1 | 2 3 | 12 | | -0.285002 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021692 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | 0.029645 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | (-) 455 | 0.019768 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.017046 |
| 4 2 1 1 | 1 2 2 3 | 3 12 | (-) 1383 | -0.016380 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9970
Printed all single excitations greater than 0.199470
Printed all double excitations greater than 0.014557
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
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= 0.556039
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4606690693 12.5354430393
2 0.5377949557 14.6341451665
3 0.5504284705 14.9779205906
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.882305138514425
@@ 4 2 -123.805179252122059
@@ 4 3 -123.792545737359831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5354 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4496 %
Double Excitation Contribution : 86.5504 %
||T1||/||T2|| : 0.3942
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 | 12 | | -0.217305 |
| 3 2 | 1 1 | 7 | | -0.217305 |
| 4 1 | 1 3 | 5 | | -0.181573 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.837076 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267769 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.073347
Printed all double excitations greater than 0.186065
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6341 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5482 %
Double Excitation Contribution : 7.4518 %
||T1||/||T2|| : 3.5241
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 | 12 | | 0.655189 |
| 3 2 | 1 1 | 7 | | -0.655189 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077487 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.056345 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.077487 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077487 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.056345 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.077487 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192404
Printed all double excitations greater than 0.054596
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9779 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3597 %
Double Excitation Contribution : 18.6403 %
||T1||/||T2|| : 2.0892
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 | 12 | | 0.612759 |
| 3 2 | 1 1 | 7 | | 0.612759 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.307666 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.093286 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.093286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.180399
Printed all double excitations greater than 0.086349
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= 0.550428
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460725 12.536964
2 0.537801 14.634321
3 0.550440 14.978241
Converged root to diff. -0.000012 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.792533978346043
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5370 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4590 %
Double Excitation Contribution : 86.5410 %
||T1||/||T2|| : 0.3944
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 | 12 | | -0.217393 |
| 3 2 | 1 1 | 7 | | -0.217393 |
| 4 1 | 1 3 | 5 | | -0.181606 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.837017 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267773 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267773 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.073373
Printed all double excitations greater than 0.186055
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6343 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5530 %
Double Excitation Contribution : 7.4470 %
||T1||/||T2|| : 3.5254
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 | 12 | | 0.655206 |
| 3 2 | 1 1 | 7 | | -0.655206 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077445 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.056328 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.077445 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077445 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.056328 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.077445 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192409
Printed all double excitations greater than 0.054578
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9782 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.3535 %
Double Excitation Contribution : 18.6465 %
||T1||/||T2|| : 2.0888
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 | 12 | | 0.612737 |
| 3 2 | 1 1 | 7 | | 0.612737 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.307807 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.093342 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.093342 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9290
Printed all single excitations greater than 0.180392
Printed all double excitations greater than 0.086363
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= 0.537801
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.460851 12.540383
2 0.537818 14.634763
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 -123.805156555828731
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.4676 %
Double Excitation Contribution : 86.5324 %
||T1||/||T2|| : 0.3945
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 | 12 | | -0.217462 |
| 3 2 | 1 1 | 7 | | -0.217462 |
| 4 1 | 1 3 | 5 | | -0.181666 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836956 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267803 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267803 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9857
Printed all single excitations greater than 0.073396
Printed all double excitations greater than 0.186046
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.6348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.5637 %
Double Excitation Contribution : 7.4363 %
||T1||/||T2|| : 3.5281
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 | 12 | | 0.655246 |
| 3 2 | 1 1 | 7 | | -0.655246 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | 0.077351 |
| 3 1 2 1 | 3 7 1 2 | 9 18 | 1065 | -0.056284 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | 0.077351 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.077351 |
| 2 1 3 1 | 5 9 1 3 | 16 31 | 1280 | 0.056284 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.077351 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9428
Printed all single excitations greater than 0.192420
Printed all double excitations greater than 0.054539
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.460851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461581 12.560245
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.461581
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.461574 12.560064
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 -123.881400339400869
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.5601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.6115 %
Double Excitation Contribution : 86.3885 %
||T1||/||T2|| : 0.3969
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 | 12 | | -0.218880 |
| 3 2 | 1 1 | 7 | | -0.218880 |
| 4 1 | 1 3 | 5 | | -0.181974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836060 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.267902 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.267902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9856
Printed all single excitations greater than 0.073787
Printed all double excitations greater than 0.185891
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
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= 0.549851
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4426823641 12.0459998922
2 0.5215106156 14.1910257295
3 0.5453511495 14.8397596596
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.900291843759646
@@ 4 2 -123.821463592291622
@@ 4 3 -123.797623058304538
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0460 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8277 %
Double Excitation Contribution (+/-): 1.0214 % / 75.1509 %
||T1||/||T2|| : 0.5593
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 | 12 | | -0.333295 |
| 3 2 | 1 1 | 7 | | 0.333295 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.775750 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.254163 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.254163 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.097627
Printed all double excitations greater than 0.174553
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1910 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7686 %
Double Excitation Contribution (+/-): 0.4842 % / 1.7472 %
||T1||/||T2|| : 6.6192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669888 |
| 3 2 | 1 1 | 7 | | 0.669888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037763 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031208 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031208 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8398 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1928 %
Double Excitation Contribution (+/-): 0.4978 % / 4.3094 %
||T1||/||T2|| : 4.4500
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 | 12 | | -0.664118 |
| 3 2 | 1 1 | 7 | | 0.664118 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.134248 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9488
Printed all single excitations greater than 0.195134
Printed all double excitations greater than 0.043851
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= 0.545351
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442730 12.047290
2 0.521498 14.190677
3 0.545343 14.839525
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 -123.797631673065041
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0473 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.8487 %
Double Excitation Contribution (+/-): 1.0212 % / 75.1301 %
||T1||/||T2|| : 0.5596
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 | 12 | | -0.333441 |
| 3 2 | 1 1 | 7 | | 0.333441 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.775640 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.254128 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.254128 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.097670
Printed all double excitations greater than 0.174529
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1907 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7686 %
Double Excitation Contribution (+/-): 0.4842 % / 1.7472 %
||T1||/||T2|| : 6.6192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.669888 |
| 3 2 | 1 1 | 7 | | 0.669888 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037763 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031208 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031208 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037763 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197756
Printed all double excitations greater than 0.029876
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.8395 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1900 %
Double Excitation Contribution (+/-): 0.4978 % / 4.3122 %
||T1||/||T2|| : 4.4486
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 | 12 | | -0.664108 |
| 3 2 | 1 1 | 7 | | 0.664108 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.134332 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9487
Printed all single excitations greater than 0.195131
Printed all double excitations greater than 0.043864
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= 0.521498
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.442980 12.054108
2 0.521521 14.191314
Converged root to diff. -0.000023 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.821452993909816
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 23.9026 %
Double Excitation Contribution (+/-): 1.0170 % / 75.0804 %
||T1||/||T2|| : 0.5605
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 | 12 | | -0.333816 |
| 3 2 | 1 1 | 7 | | 0.333816 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.775331 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.254173 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.254173 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9763
Printed all single excitations greater than 0.097781
Printed all double excitations greater than 0.174468
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1913 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7759 %
Double Excitation Contribution (+/-): 0.4829 % / 1.7412 %
||T1||/||T2|| : 6.6304
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 | 12 | | 0.669919 |
| 3 2 | 1 1 | 7 | | 0.669919 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.037647 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.031099 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.031099 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.037647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9499
Printed all single excitations greater than 0.197763
Printed all double excitations greater than 0.029827
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.442980
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443793 12.076217
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.443793
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.443787 12.076049
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 -123.899187575679292
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 12.0760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.1857 %
Double Excitation Contribution (+/-): 1.0058 % / 74.8085 %
||T1||/||T2|| : 0.5648
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 | 12 | | -0.335773 |
| 3 2 | 1 1 | 7 | | 0.335773 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.773826 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.253951 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.253951 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9764
Printed all single excitations greater than 0.098358
Printed all double excitations greater than 0.174143
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.0746175825
Total MP2 energy: -124.3220417582
Total CC2 energy: -124.3255161568
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3865929 | 10.51973 | 84847.328 | 97.66 |
| ^1A1 | 2 | 0.5374316 | 14.62426 | 117952.591 | 95.99 |
| ^1A1 | 3 | 0.5840133 | 15.89181 | 128176.103 | 96.27 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3463154 | 9.42372 | 76007.440 | 99.52 |
| ^3A1 | 2 | 0.4821253 | 13.11930 | 105814.281 | 99.76 |
| ^3A1 | 3 | 0.5010618 | 13.63459 | 109970.362 | 98.77 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2659128 | 7.23586 | 58361.112 | 97.63 |
| ^1B1 | 2 | 0.5326996 | 14.49549 | 116914.054 | 97.41 |
| ^1B1 | 3 | 0.6341044 | 17.25486 | 139169.833 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1498576 | 4.07783 | 32889.938 | 99.74 |
| ^3B1 | 2 | 0.5026446 | 13.67766 | 110317.742 | 99.72 |
| ^3B1 | 3 | 0.6103275 | 16.60786 | 133951.395 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2659128 | 7.23586 | 58361.112 | 97.63 |
| ^1B2 | 2 | 0.5326996 | 14.49549 | 116914.054 | 97.41 |
| ^1B2 | 3 | 0.6341044 | 17.25486 | 139169.833 | 94.71 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1498576 | 4.07783 | 32889.938 | 99.74 |
| ^3B2 | 2 | 0.5026446 | 13.67766 | 110317.742 | 99.72 |
| ^3B2 | 3 | 0.6103275 | 16.60786 | 133951.395 | 98.24 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5360807 | 14.58750 | 117656.106 | 95.43 |
| ^1A2 | 2 | 0.5374317 | 14.62426 | 117952.619 | 94.81 |
| ^1A2 | 3 | 0.8678783 | 23.61617 | 190477.271 | 93.76 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5193247 | 14.13154 | 113978.587 | 98.59 |
| ^3A2 | 2 | 0.5343698 | 14.54094 | 117280.624 | 98.37 |
| ^3A2 | 3 | 0.8638560 | 23.50672 | 189594.481 | 98.43 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9389232831
2 ^1A1 -123.7880846013
3 ^1A1 -123.7415028538
1 ^3A1 -123.9792007768
2 ^3A1 -123.8433908127
3 ^3A1 -123.8244543161
1 ^1B1 -124.0596033605
2 ^1B1 -123.7928165262
3 ^1B1 -123.6914117362
1 ^3B1 -124.1756585708
2 ^3B1 -123.8228715343
3 ^3B1 -123.7151886876
1 ^1B2 -124.0596033605
2 ^1B2 -123.7928165262
3 ^1B2 -123.6914117362
1 ^3B2 -124.1756585708
2 ^3B2 -123.8228715343
3 ^3B2 -123.7151886876
1 ^1A2 -123.7894354890
2 ^1A2 -123.7880844743
3 ^1A2 -123.4576378450
1 ^3A2 -123.8061914982
2 ^3A2 -123.7911463089
3 ^3A2 -123.4616601297
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3255161568
Total CCSD energy: -124.3369745519
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3883085 | 10.56641 | 85223.863 | 95.48 |
| ^1A1 | 2 | 0.4850540 | 13.19899 | 106457.051 | 33.14 |
| ^1A1 | 3 | 0.5392796 | 14.67455 | 118358.197 | 33.16 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3512356 | 9.55761 | 77087.299 | 99.10 |
| ^3A1 | 2 | 0.4881180 | 13.28237 | 107129.510 | 99.18 |
| ^3A1 | 3 | 0.5014450 | 13.64501 | 110054.451 | 98.63 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2656261 | 7.22805 | 58298.199 | 95.31 |
| ^1B1 | 2 | 0.5223018 | 14.21255 | 114631.984 | 89.82 |
| ^1B1 | 3 | 0.6421658 | 17.47422 | 140939.102 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1568994 | 4.26945 | 34435.428 | 99.53 |
| ^3B1 | 2 | 0.5069689 | 13.79533 | 111266.813 | 99.23 |
| ^3B1 | 3 | 0.6181248 | 16.82003 | 135662.705 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2656261 | 7.22805 | 58298.199 | 95.31 |
| ^1B2 | 2 | 0.5223018 | 14.21255 | 114631.984 | 89.82 |
| ^1B2 | 3 | 0.6421658 | 17.47422 | 140939.102 | 91.56 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1568994 | 4.26945 | 34435.428 | 99.53 |
| ^3B2 | 2 | 0.5069689 | 13.79533 | 111266.813 | 99.23 |
| ^3B2 | 3 | 0.6181248 | 16.82003 | 135662.705 | 98.10 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4850507 | 13.19890 | 106456.322 | 22.90 |
| ^1A2 | 2 | 0.5380892 | 14.64215 | 118096.926 | 94.57 |
| ^1A2 | 3 | 0.5560386 | 15.13058 | 122036.370 | 72.40 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4705624 | 12.80466 | 103276.518 | 40.74 |
| ^3A2 | 2 | 0.5204174 | 14.16128 | 114218.423 | 98.37 |
| ^3A2 | 3 | 0.5498505 | 14.96219 | 120678.240 | 93.10 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9486660567
2 ^1A1 -123.8519205346
3 ^1A1 -123.7976949202
1 ^3A1 -123.9857389701
2 ^3A1 -123.8488565865
3 ^3A1 -123.8355295708
1 ^1B1 -124.0713484117
2 ^1B1 -123.8146727954
3 ^1B1 -123.6948087463
1 ^3B1 -124.1800751966
2 ^3B1 -123.8300056466
3 ^3B1 -123.7188497794
1 ^1B2 -124.0713484117
2 ^1B2 -123.8146727954
3 ^1B2 -123.6948087463
1 ^3B2 -124.1800751966
2 ^3B2 -123.8300056466
3 ^3B2 -123.7188497794
1 ^1A2 -123.8519238548
2 ^1A2 -123.7988853602
3 ^1A2 -123.7809359301
1 ^3A2 -123.8664121085
2 ^3A2 -123.8165571198
3 ^3A2 -123.7871240285
Total SCF energy: -124.0746175825
Total RSTAR energy: -124.3369745519
Total CC3 energy: -124.3429742078
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3829928 | 10.42176 | 84057.207 | 94.76 |
| ^1A1 | 2 | 0.4615703 | 12.55997 | 101302.980 | 20.99 |
| ^1A1 | 3 | 0.5154409 | 14.02586 | 113126.197 | 17.26 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3460467 | 9.41641 | 75948.463 | 98.94 |
| ^3A1 | 2 | 0.4880240 | 13.27981 | 107108.891 | 99.09 |
| ^3A1 | 3 | 0.5033544 | 13.69697 | 110473.519 | 98.11 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2633531 | 7.16620 | 57799.318 | 94.85 |
| ^1B1 | 2 | 0.5201776 | 14.15475 | 114165.776 | 88.67 |
| ^1B1 | 3 | 0.6364865 | 17.31968 | 139692.633 | 81.62 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1564006 | 4.25588 | 34325.960 | 99.47 |
| ^3B1 | 2 | 0.5046112 | 13.73117 | 110749.366 | 99.08 |
| ^3B1 | 3 | 0.6156249 | 16.75201 | 135114.054 | 95.34 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2633531 | 7.16620 | 57799.318 | 94.85 |
| ^1B2 | 2 | 0.5201776 | 14.15475 | 114165.776 | 88.67 |
| ^1B2 | 3 | 0.6364865 | 17.31968 | 139692.633 | 81.62 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1564006 | 4.25588 | 34325.960 | 99.47 |
| ^3B2 | 2 | 0.5046112 | 13.73117 | 110749.366 | 99.08 |
| ^3B2 | 3 | 0.6156249 | 16.75201 | 135114.054 | 95.34 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4615739 | 12.56006 | 101303.754 | 13.61 |
| ^1A2 | 2 | 0.5378177 | 14.63476 | 118037.330 | 92.56 |
| ^1A2 | 3 | 0.5504402 | 14.97824 | 120807.665 | 81.35 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4437866 | 12.07605 | 97399.907 | 24.19 |
| ^3A2 | 2 | 0.5215212 | 14.19131 | 114460.675 | 97.78 |
| ^3A2 | 3 | 0.5453425 | 14.83953 | 119688.851 | 95.19 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9599813870
2 ^1A1 -123.8814038652
3 ^1A1 -123.8275333255
1 ^3A1 -123.9969275442
2 ^3A1 -123.8549501864
3 ^3A1 -123.8396198151
1 ^1B1 -124.0796211366
2 ^1B1 -123.8227966528
3 ^1B1 -123.7064877322
1 ^3B1 -124.1865736251
2 ^3B1 -123.8383629614
3 ^3B1 -123.7273492765
1 ^1B2 -124.0796211366
2 ^1B2 -123.8227966528
3 ^1B2 -123.7064877322
1 ^3B2 -124.1865736251
2 ^3B2 -123.8383629614
3 ^3B2 -123.7273492765
1 ^1A2 -123.8814003394
2 ^1A2 -123.8051565558
3 ^1A2 -123.7925339783
1 ^3A2 -123.8991875757
2 ^3A2 -123.8214529939
3 ^3A2 -123.7976316731
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 792.932 113.488
Date and time (Linux) : Wed Oct 9 15:39:48 2019
Host name : nazare076.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 13 seconds
Total wall time used in DALTON: 1 minute 54 seconds
Date and time (Linux) : Wed Oct 9 15:39:48 2019
Host name : nazare076.cluster
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