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BSE-PES/Data/diatomics/BF/DZ/bf_bf-24.out
Pierre-Francois Loos 6ff9ad3d11 revision
2020-03-20 00:05:50 +01:00

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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 15:32:51 2019
Host name : nazare065.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 2.400
*******************************************************************
*********** Output from DALTON general input processing ***********
*******************************************************************
--------------------------------------------------------------------------------
Overall default print level: 0
Print level for DALTON.STAT: 1
HERMIT 1- and 2-electron integral sections will be executed
"Old" integral transformation used (limited to max 255 basis functions)
Wave function sections will be executed (SIRIUS module)
--------------------------------------------------------------------------------
****************************************************************************
*************** Output of molecule and basis set information ***************
****************************************************************************
The two title cards from your ".mol" input:
------------------------------------------------------------------------
1: CO/Scan
2: Dalton Run w/o symmetry
------------------------------------------------------------------------
Atomic type no. 1
--------------------
Nuclear charge: 5.00000
Number of symmetry independent centers: 1
Number of basis sets to read; 2
Basis set file used for this atomic type with Z = 5 :
"/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-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 0.88051817 Isotope 1
5 : 0.00000000 0.00000000 -1.51948183 Isotope 1
The following elements were found: X Y
SYMGRP: Point group information
-------------------------------
@ Full point group is: C(oo,v)
@ Represented as: C2v
@ * The irrep name for each symmetry: 1: A1 2: B1 3: B2 4: A2
* The point group was generated by:
Reflection in the yz-plane
Reflection in the xz-plane
* Group multiplication table
| E C2z Oxz Oyz
-----+--------------------
E | E C2z Oxz Oyz
C2z | C2z E Oyz Oxz
Oxz | Oxz Oyz E C2z
Oyz | Oyz Oxz C2z E
* Character table
| E C2z Oxz Oyz
-----+--------------------
A1 | 1 1 1 1
B1 | 1 -1 1 -1
B2 | 1 -1 -1 1
A2 | 1 1 -1 -1
* Direct product table
| A1 B1 B2 A2
-----+--------------------
A1 | A1 B1 B2 A2
B1 | B1 A1 A2 B2
B2 | B2 A2 A1 B1
A2 | A2 B2 B1 A1
Isotopic Masses
---------------
B 11.009305
F 18.998403
Total mass: 30.007708 amu
Natural abundance: 80.100 %
Center-of-mass coordinates (a.u.): 0.000000 0.000000 -0.000000
Atoms and basis sets
--------------------
Number of atom types : 2
Total number of atoms: 2
Basis set used is "cc-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 -1.5194818345
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.8805181655
Symmetry Coordinates
--------------------
Number of coordinates in each symmetry: 2 2 2 0
Symmetry A1 ( 1)
1 B z 3
2 F z 6
Symmetry B1 ( 2)
3 B x 1
4 F x 4
Symmetry B2 ( 3)
5 B y 2
6 F y 5
Interatomic separations (in Angstrom):
--------------------------------------
B F
------ ------
B : 0.000000
F : 1.270025 0.000000
Max interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 1.2700 Angstrom ( 2.4000 Bohr)
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 1.270025
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 11.242656 0.000000 1.000000 0.000000
IC 11.242656 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 44951.92 MHz ( 1.499435 cm-1)
@ Nuclear repulsion energy : 18.750000000000 Hartree
Symmetry Orbitals
-----------------
Number of orbitals in each symmetry: 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 0.32725432 0.83179745 2.77457765
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: 0.09 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
-26.384734 -7.704324 -1.728805 -0.799965 -0.393984
-0.173288
Huckel EWMO eigenvalues for symmetry : 2
-0.769184 -0.270716
Huckel EWMO eigenvalues for symmetry : 3
-0.769184 -0.270716
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:32:51 2019
Host name : nazare065.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.955172853 1.50D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.998310
@ MULPOP B 0.30; F -0.30;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -124.096757324 3.29D-01 -1.42D-01 5 1 1 0
Virial theorem: -V/T = 2.000989
@ MULPOP B 0.11; F -0.11;
2 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 3 -124.107211577 1.05D-01 -1.05D-02 5 1 1 0
Virial theorem: -V/T = 1.999838
@ MULPOP B 0.12; F -0.12;
3 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 4 -124.108257102 4.29D-02 -1.05D-03 5 1 1 0
Virial theorem: -V/T = 2.001031
@ MULPOP B 0.10; F -0.10;
4 Level shift: doubly occupied orbital energies shifted by -1.25D-02
-----------------------------------------------------------------------------
@ 5 -124.108365742 1.24D-02 -1.09D-04 5 1 1 0
Virial theorem: -V/T = 2.000438
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 6 -124.108381774 1.89D-03 -1.60D-05 5 1 1 0
Virial theorem: -V/T = 2.000502
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 7 -124.108382162 1.92D-04 -3.87D-07 5 1 1 0
Virial theorem: -V/T = 2.000512
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 8 -124.108382169 2.97D-05 -7.17D-09 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 9 -124.108382169 3.18D-06 -1.29D-10 5 1 1 0
Virial theorem: -V/T = 2.000511
@ MULPOP B 0.11; F -0.11;
-----------------------------------------------------------------------------
@ 10 -124.108382169 3.98D-07 -1.48D-12 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -124.108382169174 3.98D-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 -26.38146179 -7.72003314 -1.69981689 -0.85104483 -0.40343318
0.24089369 0.44959616 0.71569093 0.88099956 1.16645314
1.67691212 1.69346033 2.29389340 3.91603494 4.47912353
8.05543422
2 B1 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
4.10044928
3 B2 -0.73944118 0.10351619 0.47341689 1.02990782 1.52657202
4.10044928
4 A2 0.88099956 3.91603494
E(LUMO) : 0.10351619 au (symmetry 3)
- E(HOMO) : -0.40343318 au (symmetry 1)
------------------------------------------
gap : 0.50694937 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.032 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -124.108382169174
@ Nuclear repulsion: 18.750000000000
@ Electronic energy: -142.858382169174
@ Final gradient norm: 0.000000398210
Date and time (Linux) : Wed Oct 9 15:32:51 2019
Host name : nazare065.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 1.0015 -0.0190 -0.0006 -0.0114 -0.0935 -0.5717
2 B :s 0.0009 0.0093 0.2010 -0.4913 0.7450 -0.2120 -2.5026
3 B :s -0.0001 -0.0019 -0.0934 0.2506 0.1853 0.9443 3.3756
4 B :pz 0.0007 0.0101 0.1873 -0.3496 -0.5318 0.1777 0.6867
5 B :pz 0.0000 -0.0050 -0.0879 0.2005 0.1201 1.0953 -0.7488
6 B :dxx -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
7 B :dyy -0.0000 -0.0016 -0.0122 0.0141 0.0093 -0.0212 -0.1806
8 B :dzz 0.0001 0.0010 0.0244 -0.0389 -0.0330 0.0015 -0.1887
9 F :s 1.0006 0.0003 -0.0018 -0.0012 -0.0023 0.0347 0.0043
10 F :s 0.0041 0.0030 0.9406 0.2363 -0.0986 -0.1953 -0.0227
11 F :s -0.0025 -0.0083 -0.0802 0.1599 0.0009 -0.7758 -0.0606
12 F :pz -0.0012 -0.0024 -0.1177 0.8682 0.2229 0.0856 -0.0934
13 F :pz 0.0013 0.0046 0.0419 -0.0863 -0.0151 0.0871 0.0053
14 F :dxx -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
15 F :dyy -0.0006 0.0002 -0.0005 0.0016 0.0014 0.0173 0.0032
16 F :dzz -0.0006 0.0006 0.0097 -0.0171 -0.0041 0.0104 0.0053
Orbital 8 9 10 11 12 13 14
1 B :s -0.2306 -0.0000 -0.5799 -0.0327 -0.2200 0.4262 0.0000
2 B :s -1.2017 -0.0000 -2.7641 -1.5473 0.4290 1.1696 0.0000
3 B :s 1.3577 0.0000 1.3755 -0.3846 1.0594 -0.4814 -0.0000
4 B :pz -1.2140 -0.0000 -1.9384 0.9382 -0.2886 1.6548 -0.0000
5 B :pz 1.2461 0.0000 0.9415 -0.2603 0.4489 -0.2247 0.0000
6 B :dxx -0.2140 0.4990 0.3629 0.4376 -0.5741 0.0689 0.0490
7 B :dyy -0.2140 -0.4990 0.3629 0.4376 -0.5741 0.0689 -0.0490
8 B :dzz 0.3303 -0.0000 -0.5100 1.1646 -0.1680 0.5449 -0.0000
9 F :s 0.0503 0.0000 0.0375 -0.0717 0.0921 0.7397 0.0000
10 F :s 0.2960 0.0000 0.4883 -0.3884 0.3759 2.8766 0.0000
11 F :s -0.6341 -0.0000 0.9277 -0.6199 -0.6978 -5.3194 -0.0000
12 F :pz -0.5761 -0.0000 0.1721 0.6891 1.1236 -0.0898 -0.0000
13 F :pz 0.1758 0.0000 -1.5186 -0.2374 -1.5575 1.2095 -0.0000
14 F :dxx 0.0199 0.0122 0.0260 -0.0067 0.0252 0.1029 -0.5012
15 F :dyy 0.0199 -0.0122 0.0260 -0.0067 0.0252 0.1029 0.5012
16 F :dzz -0.0087 -0.0000 -0.0227 -0.0460 0.0220 0.2440 -0.0000
Orbital 15
1 B :s -0.4371
2 B :s -1.8569
3 B :s 0.9909
4 B :pz -1.4763
5 B :pz 0.6503
6 B :dxx 0.1080
7 B :dyy 0.1080
8 B :dzz -0.2527
9 F :s -0.2835
10 F :s -1.1081
11 F :s 2.1906
12 F :pz 0.0870
13 F :pz -0.9524
14 F :dxx -0.3059
15 F :dyy -0.3059
16 F :dzz 0.6054
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
2 B :px 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
3 B :dxz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
4 F :px -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
5 F :px -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
6 F :dxz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.2061 -0.6193 1.7027 0.0749 -0.2428 0.2828
2 B :py 0.0540 -0.4783 -1.7597 0.1133 -0.2059 -0.0940
3 B :dyz -0.0490 -0.0055 0.0039 1.1358 -0.4318 0.3363
4 F :py -0.9277 0.3093 -0.0994 -0.3884 -1.3047 0.1102
5 F :py -0.0008 0.1284 0.0296 -0.1943 1.9742 -0.3473
6 F :dyz 0.0180 0.0064 -0.0219 -0.0281 0.0472 1.0296
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9979 -0.0979
2 F :dxy -0.0243 1.0024
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.02 seconds
Date and time (Linux) : Wed Oct 9 15:32:51 2019
Host name : nazare065.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster MP2 energy : -124.3680373264638632
Iter. 1: Coupled cluster CC2 energy : -124.3676826011929677
Iter. 2: Coupled cluster CC2 energy : -124.3716671780923377
Iter. 3: Coupled cluster CC2 energy : -124.3731895888071364
Iter. 4: Coupled cluster CC2 energy : -124.3731999933270629
Iter. 5: Coupled cluster CC2 energy : -124.3731917252814014
Iter. 6: Coupled cluster CC2 energy : -124.3731941310253148
Iter. 7: Coupled cluster CC2 energy : -124.3731945812487822
Iter. 8: Coupled cluster CC2 energy : -124.3731943057074432
Iter. 9: Coupled cluster CC2 energy : -124.3731942975548463
CC2 energy converged to within 0.10D-07 is -124.373194297555
Final 2-norm of the CC vector function: 1.29264881D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083821692
Total MP2 energy: -124.3680373265
Total CC2 energy: -124.3731942976
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3945496058 10.7362409135
2 0.4386515200 11.9363150453
3 0.4919134667 13.3856463415
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.978644691748556
@@ 1 2 -123.934542777543030
@@ 1 3 -123.881280830815527
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.7362 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.3162 %
Double Excitation Contribution : 2.6838 %
||T1||/||T2|| : 6.0217
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.952583 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.038597 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.086826 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.037869 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.037869 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.034601 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9594
Printed all single excitations greater than 0.197298
Printed all double excitations greater than 0.032765
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1269 %
Double Excitation Contribution : 4.8731 %
||T1||/||T2|| : 4.4183
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673612 |
| 3 3 | 1 1 | 61 | | -0.673612 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 3 1 4 | 56 36 | 1576 | -0.044981 |
| 3 1 3 1 | 1 3 1 4 | 61 36 | 1866 | 0.044981 |
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.084623 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | 0.084623 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9622
Printed all single excitations greater than 0.195066
Printed all double excitations greater than 0.044150
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.3856 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.1004 %
Double Excitation Contribution : 6.8996 %
||T1||/||T2|| : 3.6734
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | -0.209943 |
| 2 2 | 1 1 | 56 | | 0.638652 |
| 3 3 | 1 1 | 61 | | 0.638652 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 56 56 | 1596 | -0.085826 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | 1886 | -0.142583 |
| 3 3 3 3 | 1 1 1 1 | 61 61 | 1891 | -0.085826 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9460
Printed all single excitations greater than 0.192977
Printed all double excitations greater than 0.052534
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 45
Start vector guessed from diagonal
... selected element no. 61
Start vector guessed from diagonal
... selected element no. 56
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3460969351 9.4177766743
2 0.4108695993 11.1803305267
3 0.4258134135 11.5869723972
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.027097362478585
@@ 1 2 -123.962324698257419
@@ 1 3 -123.947380884030594
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4178 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4914 %
Double Excitation Contribution (+/-): 0.1426 % / 0.3660 %
||T1||/||T2|| : 13.9861
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.967923 |
| 1 1 | 3 5 | 47 | | -0.211065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.028501 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.017312 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9912
Printed all single excitations greater than 0.199491
Printed all double excitations greater than 0.014263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.3717 %
Double Excitation Contribution (+/-): 0.8414 % / 0.7869 %
||T1||/||T2|| : 7.7726
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.677316 |
| 3 3 | 1 1 | 61 | | 0.677316 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.061144 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9598
Printed all single excitations greater than 0.198365
Printed all double excitations greater than 0.025521
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.5870 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2040 %
Double Excitation Contribution (+/-): 0.4770 % / 1.3190 %
||T1||/||T2|| : 7.3945
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.682266 |
| 3 3 | 1 1 | 61 | | 0.682266 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.069886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026803
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464441908 6.7060875613
2 0.5358709917 14.5817914432
3 0.5540010171 15.0751345298
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.126750106785479
@@ 2 2 -123.837323305816327
@@ 2 3 -123.819193280425978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5232 %
Double Excitation Contribution : 2.4768 %
||T1||/||T2|| : 6.2749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.964044 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052473 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.037855 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053048 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.046245 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.045809 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.046245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2825 %
Double Excitation Contribution : 3.7175 %
||T1||/||T2|| : 5.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.440571 |
| 2 1 | 1 5 | 21 | | 0.199168 |
| 2 1 | 2 5 | 22 | | 0.844995 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.044686 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.040038 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9352 %
Double Excitation Contribution : 5.0648 %
||T1||/||T2|| : 4.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.821757 |
| 2 1 | 2 5 | 22 | | 0.483472 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.067293 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.094151 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.084243 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194869
Printed all double excitations greater than 0.045010
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289083029 3.5077733581
2 0.5112006062 13.9104761031
3 0.5260147161 14.3135885399
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.244285994654931
@@ 2 2 -123.861993691376355
@@ 2 3 -123.847179581454157
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7296 %
Double Excitation Contribution (+/-): 0.0587 % / 0.2116 %
||T1||/||T2|| : 19.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959210 |
| 2 1 | 2 5 | 22 | | -0.270907 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199729
Printed all double excitations greater than 0.010399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2541 %
Double Excitation Contribution (+/-): 0.2332 % / 0.5127 %
||T1||/||T2|| : 11.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.502562 |
| 2 1 | 1 5 | 21 | | 0.226964 |
| 2 1 | 2 5 | 22 | | 0.818226 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.019463 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.026073 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.024261 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.027295 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.017824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.4380 % / 1.0896 %
||T1||/||T2|| : 8.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.799522 |
| 2 1 | 2 4 | 17 | | -0.199424 |
| 2 1 | 2 5 | 22 | | -0.526007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.026777 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.037369 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (+) 1036 | -0.034596 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.038267 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2464441908 6.7060875613
2 0.5358709917 14.5817914432
3 0.5540010171 15.0751345298
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.126750106785479
@@ 3 2 -123.837323305816341
@@ 3 3 -123.819193280425978
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7061 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5232 %
Double Excitation Contribution : 2.4768 %
||T1||/||T2|| : 6.2749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.964044 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.052473 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.037855 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.053048 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.046245 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.045809 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.046245 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9710
Printed all single excitations greater than 0.197508
Printed all double excitations greater than 0.031476
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.5818 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2825 %
Double Excitation Contribution : 3.7175 %
||T1||/||T2|| : 5.0892
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.440571 |
| 3 1 | 1 5 | 21 | | 0.199168 |
| 3 1 | 2 5 | 22 | | 0.844995 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | 0.040038 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | 0.044686 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.122233 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9830
Printed all single excitations greater than 0.196247
Printed all double excitations greater than 0.038562
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.0751 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9352 %
Double Excitation Contribution : 5.0648 %
||T1||/||T2|| : 4.3294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.821757 |
| 3 1 | 2 5 | 22 | | 0.483472 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.067293 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.084243 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.094151 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.050158 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9654
Printed all single excitations greater than 0.194869
Printed all double excitations greater than 0.045010
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 21
Start vector guessed from diagonal
... selected element no. 22
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1289083029 3.5077733581
2 0.5112006062 13.9104761031
3 0.5260147161 14.3135885399
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.244285994654931
@@ 3 2 -123.861993691376355
@@ 3 3 -123.847179581454171
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.5078 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7296 %
Double Excitation Contribution (+/-): 0.0587 % / 0.2116 %
||T1||/||T2|| : 19.2063
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959210 |
| 3 1 | 2 5 | 22 | | -0.270907 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.017987 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9969
Printed all single excitations greater than 0.199729
Printed all double excitations greater than 0.010399
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.9105 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2541 %
Double Excitation Contribution (+/-): 0.2332 % / 0.5127 %
||T1||/||T2|| : 11.5351
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.502562 |
| 3 1 | 1 5 | 21 | | 0.226964 |
| 3 1 | 2 5 | 22 | | 0.818226 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.019463 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.027295 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.026073 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.017824 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.024261 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9881
Printed all single excitations greater than 0.199253
Printed all double excitations greater than 0.017274
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.3136 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4723 %
Double Excitation Contribution (+/-): 0.4380 % / 1.0896 %
||T1||/||T2|| : 8.0287
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.799522 |
| 3 1 | 2 4 | 17 | | -0.199424 |
| 3 1 | 2 5 | 22 | | -0.526007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | (-) 1011 | 0.026777 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.038267 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.037369 |
| 2 2 3 1 | 1 5 1 4 | 16 20 | (+) 2866 | 0.034596 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9800
Printed all single excitations greater than 0.198466
Printed all double excitations greater than 0.024720
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.801
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4384351427 11.9304271201
2 0.4386525831 11.9363439725
3 0.7977409045 21.7076342512
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.934759154819403
@@ 4 2 -123.934541714489498
@@ 4 3 -123.575453393099011
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.9304 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.2985 %
Double Excitation Contribution : 5.7015 %
||T1||/||T2|| : 4.0669
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.670262 |
| 3 2 | 1 1 | 11 | | 0.670262 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.076836 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.076836 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.076836 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.076836 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9603
Printed all single excitations greater than 0.194215
Printed all double excitations greater than 0.047755
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.9363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.6534 %
Double Excitation Contribution : 6.3466 %
||T1||/||T2|| : 3.8414
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.668374 |
| 3 2 | 1 1 | 11 | | 0.668374 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.087658 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.080265 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | -0.080265 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | -0.087658 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9601
Printed all single excitations greater than 0.193549
Printed all double excitations greater than 0.050385
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 92.8244 %
Double Excitation Contribution : 7.1756 %
||T1||/||T2|| : 3.5967
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.665598 |
| 3 2 | 2 1 | 12 | | 0.665598 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 1 6 1 4 | 11 39 | 2215 | -0.087998 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | 2220 | -0.081421 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | 2540 | -0.081421 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | 2545 | -0.087998 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9564
Printed all single excitations greater than 0.192691
Printed all double excitations greater than 0.053575
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 16
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no.***
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4258178570 11.5870933097
2 0.4369233080 11.8892880043
3 0.7981564700 21.7189423660
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.947376440575468
@@ 4 2 -123.936270989553861
@@ 4 3 -123.575037827511764
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.5871 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2041 %
Double Excitation Contribution (+/-): 0.4769 % / 1.3189 %
||T1||/||T2|| : 7.3948
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.682268 |
| 3 2 | 1 1 | 11 | | 0.682268 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.036824 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.033060 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.033060 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.036824 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9674
Printed all single excitations greater than 0.198196
Printed all double excitations greater than 0.026802
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.8893 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.9750 %
Double Excitation Contribution (+/-): 0.5008 % / 1.5242 %
||T1||/||T2|| : 6.9557
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.683290 |
| 3 2 | 1 1 | 11 | | -0.683290 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | -0.042893 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | -0.035321 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.035321 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.042893 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.197965
Printed all double excitations greater than 0.028461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 21.7189 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.5434 %
Double Excitation Contribution (+/-): 0.6854 % / 1.7712 %
||T1||/||T2|| : 6.3014
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 2 1 | 17 | | 0.681165 |
| 3 2 | 2 1 | 12 | | 0.681165 |
+-----------------------------------------------------------------------------+
| 3 1 2 1 | 2 3 1 4 | 12 36 | (+) 2156 | 0.033386 |
| 3 1 2 1 | 1 6 1 4 | 11 39 | (-) 2215 | 0.043988 |
| 2 1 3 1 | 1 6 1 4 | 16 39 | (-) 2220 | 0.040618 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (+) 2540 | -0.033386 |
| 2 1 3 1 | 1 11 1 5 | 16 55 | (-) 2540 | 0.040618 |
| 4 2 1 2 | 1 1 1 1 | 1 56 | (-) 2545 | 0.043988 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.197528
Printed all double excitations greater than 0.031347
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3731942975548463
Iter. 1: Coupled cluster CCSD energy : -124.3739800220258473
Iter. 2: Coupled cluster CCSD energy : -124.3821727796440655
Iter. 3: Coupled cluster CCSD energy : -124.3834124491488495
Iter. 4: Coupled cluster CCSD energy : -124.3831692477070163
Iter. 5: Coupled cluster CCSD energy : -124.3831682246708823
Iter. 6: Coupled cluster CCSD energy : -124.3831340538829693
Iter. 7: Coupled cluster CCSD energy : -124.3831308664930191
Iter. 8: Coupled cluster CCSD energy : -124.3831302519511439
Iter. 9: Coupled cluster CCSD energy : -124.3831303421781911
Iter. 10: Coupled cluster CCSD energy : -124.3831301804827376
Iter. 11: Coupled cluster CCSD energy : -124.3831301873602371
CCSD energy converged to within 0.10D-07 is -124.383130187360
Final 2-norm of the CC vector function: 7.64206724D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3731942976
Total CCSD energy: -124.3831301874
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3982282216 10.8363411409
2 0.4263881097 11.6026106751
3 0.4788716017 13.0307591414
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.984901965770121
@@ 1 2 -123.956742077678427
@@ 1 3 -123.904258585649131
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.8363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9753 %
Double Excitation Contribution : 5.0247 %
||T1||/||T2|| : 4.3476
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.952443 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.055737 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.122012 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.063359 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.049834 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.049834 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.048904 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.048904 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9690
Printed all single excitations greater than 0.194911
Printed all double excitations greater than 0.044832
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.2705 %
Double Excitation Contribution : 29.7295 %
||T1||/||T2|| : 1.5374
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.570529 |
| 3 3 | 1 1 | 61 | | -0.570529 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.306840 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.176393 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.306840 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.176393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9495
Printed all single excitations greater than 0.167655
Printed all double excitations greater than 0.109050
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 48.7562 %
Double Excitation Contribution : 51.2438 %
||T1||/||T2|| : 0.9754
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | 0.190304 |
| 2 2 | 1 1 | 56 | | 0.462862 |
| 3 3 | 1 1 | 61 | | -0.462862 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.422422 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.239587 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.422422 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.239587 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9677
Printed all single excitations greater than 0.139651
Printed all double excitations greater than 0.143169
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3530133966 9.6059831652
2 0.4139761490 11.2648640438
3 0.4309720885 11.7273470838
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.030116790796640
@@ 1 2 -123.969154038375237
@@ 1 3 -123.952158098864999
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.6060 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0761 %
Double Excitation Contribution (+/-): 0.1711 % / 0.7529 %
||T1||/||T2|| : 10.3553
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.968440 |
| 1 1 | 3 5 | 47 | | -0.208215 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.040236 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.029901 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.021161 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.021161 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9923
Printed all single excitations greater than 0.199074
Printed all double excitations greater than 0.019224
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2649 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2372 %
Double Excitation Contribution (+/-): 0.7210 % / 1.0418 %
||T1||/||T2|| : 7.4651
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.676287 |
| 3 3 | 1 1 | 61 | | 0.676287 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.046423 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9575
Printed all single excitations greater than 0.198229
Printed all double excitations greater than 0.026554
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1166 %
Double Excitation Contribution (+/-): 0.4590 % / 1.4244 %
||T1||/||T2|| : 7.2177
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.680292 |
| 3 3 | 1 1 | 61 | | 0.680292 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.056902 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9638
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027447
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468701193 6.7176776667
2 0.5264869266 14.3264380413
3 0.5600939408 15.2409314156
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.136260068043242
@@ 2 2 -123.856643260759654
@@ 2 3 -123.823036246603635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1275 %
Double Excitation Contribution : 4.8725 %
||T1||/||T2|| : 4.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.951424 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.096027 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.047140 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.092255 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063837 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060679 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3094 %
Double Excitation Contribution : 11.6906 %
||T1||/||T2|| : 2.7484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.258138 |
| 2 1 | 2 5 | 22 | | 0.881290 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282498 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.082721 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.068814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.187946
Printed all double excitations greater than 0.068383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5192 %
Double Excitation Contribution : 9.4808 %
||T1||/||T2|| : 3.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.876696 |
| 2 1 | 2 5 | 22 | | 0.264304 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.063629 |
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.071895 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.062589 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103141 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.064102 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.124728 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.064083 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.190283
Printed all double excitations greater than 0.061582
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368236407 3.7231606566
2 0.5184438989 14.1075761248
3 0.5319155903 14.4741594943
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.246306546643353
@@ 2 2 -123.864686288439685
@@ 2 3 -123.851214597084450
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5224 %
Double Excitation Contribution (+/-): 0.0616 % / 0.4160 %
||T1||/||T2|| : 14.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.958153 |
| 2 1 | 2 5 | 22 | | -0.271166 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025679 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019743 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.014216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0066 %
Double Excitation Contribution (+/-): 0.1858 % / 0.8075 %
||T1||/||T2|| : 9.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.392140 |
| 2 1 | 1 5 | 21 | | 0.242058 |
| 2 1 | 2 5 | 22 | | 0.874071 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.021206 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033946 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.031777 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024343 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.028363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8489 %
Double Excitation Contribution (+/-): 0.4246 % / 1.7265 %
||T1||/||T2|| : 6.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.867069 |
| 2 1 | 2 4 | 17 | | -0.224561 |
| 2 1 | 2 5 | 22 | | -0.393148 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.031640 |
| 2 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.030317 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.042006 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029333
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2468701193 6.7176776667
2 0.5264869266 14.3264380413
3 0.5600939408 15.2409314156
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.136260068043242
@@ 3 2 -123.856643260759654
@@ 3 3 -123.823036246603635
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.7177 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1275 %
Double Excitation Contribution : 4.8725 %
||T1||/||T2|| : 4.4185
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.951424 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.096027 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.047140 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.092255 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063837 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060679 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063837 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9680
Printed all single excitations greater than 0.195067
Printed all double excitations greater than 0.044147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.3264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.3094 %
Double Excitation Contribution : 11.6906 %
||T1||/||T2|| : 2.7484
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.258138 |
| 3 1 | 2 5 | 22 | | 0.881290 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282498 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.082721 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.068814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9668
Printed all single excitations greater than 0.187946
Printed all double excitations greater than 0.068383
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.2409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5192 %
Double Excitation Contribution : 9.4808 %
||T1||/||T2|| : 3.0899
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.876696 |
| 3 1 | 2 5 | 22 | | 0.264304 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 3 5 5 3 | 23 27 | 1011 | -0.063629 |
| 3 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.062589 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.071895 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.103141 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.064102 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.064083 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.124728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9413
Printed all single excitations greater than 0.190283
Printed all double excitations greater than 0.061582
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1368236407 3.7231606566
2 0.5184438989 14.1075761248
3 0.5319155903 14.4741594943
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.246306546643353
@@ 3 2 -123.864686288439685
@@ 3 3 -123.851214597084464
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7232 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5224 %
Double Excitation Contribution (+/-): 0.0616 % / 0.4160 %
||T1||/||T2|| : 14.4349
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.958153 |
| 3 1 | 2 5 | 22 | | -0.271166 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.020904 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.025679 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.019743 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.014216 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199522
Printed all double excitations greater than 0.013822
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1076 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0066 %
Double Excitation Contribution (+/-): 0.1858 % / 0.8075 %
||T1||/||T2|| : 9.9834
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.392140 |
| 3 1 | 1 5 | 21 | | 0.242058 |
| 3 1 | 2 5 | 22 | | 0.874071 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.021206 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.033946 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.031777 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.024343 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.028363 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.199004
Printed all double excitations greater than 0.019933
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.4742 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.8489 %
Double Excitation Contribution (+/-): 0.4246 % / 1.7265 %
||T1||/||T2|| : 6.7444
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.867069 |
| 3 1 | 2 4 | 17 | | -0.224561 |
| 3 1 | 2 5 | 22 | | -0.393148 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 3 | 5 28 | (-) 1031 | 0.030317 |
| 3 1 1 1 | 5 6 2 3 | 10 28 | (-) 1036 | 0.031640 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.042006 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031962 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9806
Printed all single excitations greater than 0.197837
Printed all double excitations greater than 0.029333
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4263883059 11.6026160138
2 0.4451377953 12.1128155747
3 0.4788716957 13.0307616998
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.956741881485186
@@ 4 2 -123.937992392046326
@@ 4 3 -123.904258491629449
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.7064 %
Double Excitation Contribution : 41.2936 %
||T1||/||T2|| : 1.1923
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.521474 |
| 3 2 | 1 1 | 11 | | 0.521474 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.560920 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.161227 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.161227 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9542
Printed all single excitations greater than 0.153240
Printed all double excitations greater than 0.128520
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.1128 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.0304 %
Double Excitation Contribution : 5.9696 %
||T1||/||T2|| : 3.9688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.667784 |
| 3 2 | 1 1 | 11 | | 0.667784 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.065353 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.065353 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.065353 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.065353 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9534
Printed all single excitations greater than 0.193939
Printed all double excitations greater than 0.048866
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 13.0308 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 35.7831 %
Double Excitation Contribution : 64.2169 %
||T1||/||T2|| : 0.7465
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.396530 |
| 3 2 | 1 1 | 11 | | 0.396530 |
| 4 1 | 1 5 | 9 | | -0.163033 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.723775 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.205254 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.205254 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.119638
Printed all double excitations greater than 0.160271
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4152900413 11.3006168721
2 0.4309704430 11.7273023081
3 0.4650304866 12.6541232413
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.967840146070984
@@ 4 2 -123.952159744342879
@@ 4 3 -123.918099700719807
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.3006 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 72.8230 %
Double Excitation Contribution (+/-): 0.7162 % / 26.4609 %
||T1||/||T2|| : 1.6369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.587758 |
| 3 2 | 1 1 | 11 | | -0.587758 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.459165 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.137025 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.137025 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.170673
Printed all double excitations greater than 0.104263
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1165 %
Double Excitation Contribution (+/-): 0.4590 % / 1.4245 %
||T1||/||T2|| : 7.2175
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.680295 |
| 3 2 | 1 1 | 11 | | 0.680295 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.031491 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.031491 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9631
Printed all single excitations greater than 0.198108
Printed all double excitations greater than 0.027448
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.6541 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 81.4451 %
Double Excitation Contribution (+/-): 0.5379 % / 18.0171 %
||T1||/||T2|| : 2.0951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.621379 |
| 3 2 | 1 1 | 11 | | -0.621379 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.371294 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.110417 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.110417 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9667
Printed all single excitations greater than 0.180494
Printed all double excitations greater than 0.086151
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 65
Number of t2 amplitudes : 3837
Total number of amplitudes in ccsd : 3902
Iter. 1: Coupled cluster RSTAR energy : -124.3831301873602371
Iter. 1: Coupled cluster CC3 energy : -124.3901968756847936
Iter. 2: Coupled cluster CC3 energy : -124.3897744661586131
Iter. 3: Coupled cluster CC3 energy : -124.3902472402031378
Iter. 4: Coupled cluster CC3 energy : -124.3903347059286517
Iter. 5: Coupled cluster CC3 energy : -124.3903358729612449
Iter. 6: Coupled cluster CC3 energy : -124.3903346124238141
Iter. 7: Coupled cluster CC3 energy : -124.3903348451568149
Iter. 8: Coupled cluster CC3 energy : -124.3903347795676240
Iter. 9: Coupled cluster CC3 energy : -124.3903347846992773
CC3 energy converged to within 0.10D-07 is -124.390334784699
Final 2-norm of the CC vector function: 8.13417550D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3831301874
Total CC3 energy: -124.3903347847
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3902
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.478872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3904340195 10.6242501145
2 0.4115057359 11.1976406852
3 0.4615316094 12.5589139472
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.999900765151850
@@ 1 2 -123.978829048760872
@@ 1 3 -123.928803175345237
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6243 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7539 %
Double Excitation Contribution : 6.2461 %
||T1||/||T2|| : 3.8743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948709 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060157 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124733 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064024 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063611 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063611 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062438 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062438 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193653
Printed all double excitations greater than 0.049984
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.2719 %
Double Excitation Contribution : 53.7281 %
||T1||/||T2|| : 0.9280
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.169942 |
| 2 2 | 1 1 | 56 | | 0.453187 |
| 3 3 | 1 1 | 61 | | -0.453187 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.431794 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.239680 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.431794 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.239680 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.136047
Printed all double excitations greater than 0.146599
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1845 %
Double Excitation Contribution : 29.8155 %
||T1||/||T2|| : 1.5343
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.570189 |
| 3 3 | 1 1 | 61 | | -0.570189 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.294189 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.160288 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.294189 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.160288 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.167552
Printed all double excitations greater than 0.109207
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= 0.461532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390521 10.626622
2 0.411651 11.201604
3 0.461622 12.561366
Converged root to diff. -0.000090 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.928713050798393
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6266 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7615 %
Double Excitation Contribution : 6.2385 %
||T1||/||T2|| : 3.8768
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948733 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060133 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124711 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064025 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063515 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063515 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062409 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062409 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193661
Printed all double excitations greater than 0.049954
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.4175 %
Double Excitation Contribution : 53.5825 %
||T1||/||T2|| : 0.9307
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.169784 |
| 2 2 | 1 1 | 56 | | 0.453976 |
| 3 3 | 1 1 | 61 | | -0.453976 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.431132 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.239396 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.431132 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.239396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.136261
Printed all double excitations greater than 0.146400
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5614 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.1005 %
Double Excitation Contribution : 29.8995 %
||T1||/||T2|| : 1.5312
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.569815 |
| 3 3 | 1 1 | 61 | | -0.569815 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.294888 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | 0.160743 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | 0.294888 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | -0.160743 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9354
Printed all single excitations greater than 0.167452
Printed all double excitations greater than 0.109361
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= 0.411651
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390769 10.633354
2 0.412052 11.212513
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= 0.412052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390767 10.633312
2 0.412050 11.212461
Converged root to diff. 0.000002 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.978284424920588
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6333 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7858 %
Double Excitation Contribution : 6.2142 %
||T1||/||T2|| : 3.8849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948816 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060069 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124691 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064034 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063158 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063158 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062280 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062280 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9691
Printed all single excitations greater than 0.193686
Printed all double excitations greater than 0.049856
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 46.8180 %
Double Excitation Contribution : 53.1820 %
||T1||/||T2|| : 0.9383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 4 5 | 48 | | -0.169356 |
| 2 2 | 1 1 | 56 | | 0.456148 |
| 3 3 | 1 1 | 61 | | -0.456148 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | 0.429337 |
| 2 2 1 1 | 2 1 5 5 | 22 21 | 2397 | -0.238604 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.429337 |
| 3 3 1 1 | 2 1 5 5 | 22 21 | 3138 | 0.238604 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9630
Printed all single excitations greater than 0.136847
Printed all double excitations greater than 0.145852
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.390767
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.390866 10.636007
Converged root to diff. -0.000099 for root 1 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.999468713676904
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6360 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.7949 %
Double Excitation Contribution : 6.2051 %
||T1||/||T2|| : 3.8879
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.948851 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 5 5 | 45 45 | 1035 | -0.060043 |
| 1 1 1 1 | 2 1 5 5 | 46 45 | 1080 | -0.124671 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | 1126 | 0.064043 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | 1585 | 0.063047 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | 1875 | 0.063047 |
| 2 2 1 1 | 1 1 5 5 | 21 21 | 2376 | -0.062223 |
| 3 3 1 1 | 1 1 5 5 | 21 21 | 3117 | -0.062223 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9692
Printed all single excitations greater than 0.193696
Printed all double excitations greater than 0.049820
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 7739
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.430972
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3460245547 9.4158071044
2 0.4153831571 11.3031506822
3 0.4309778387 11.7275035556
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -124.044310229986223
@@ 1 2 -123.974951627600007
@@ 1 3 -123.959356945971024
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8335 %
Double Excitation Contribution (+/-): 0.2250 % / 0.9415 %
||T1||/||T2|| : 9.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.969333 |
| 1 1 | 3 5 | 47 | | -0.203910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027448 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027448 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024247 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4215 %
Double Excitation Contribution (+/-): 1.2206 % / 1.3579 %
||T1||/||T2|| : 6.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673089 |
| 3 3 | 1 1 | 61 | | 0.673089 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034679 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034679 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2036 %
Double Excitation Contribution (+/-): 0.6371 % / 2.1593 %
||T1||/||T2|| : 5.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.676048 |
| 3 3 | 1 1 | 61 | | 0.676048 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.033871 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.033871 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.081860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033445
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= 0.430978
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346025 9.415807
2 0.415383 11.303151
3 0.430978 11.727504
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.959356921700248
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4158 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8335 %
Double Excitation Contribution (+/-): 0.2250 % / 0.9415 %
||T1||/||T2|| : 9.2047
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.969333 |
| 1 1 | 3 5 | 47 | | -0.203910 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027448 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027448 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024247 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024247 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3032 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4215 %
Double Excitation Contribution (+/-): 1.2206 % / 1.3579 %
||T1||/||T2|| : 6.1467
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673089 |
| 3 3 | 1 1 | 61 | | 0.673089 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034679 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034679 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069973 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197405
Printed all double excitations greater than 0.032115
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 11.7275 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2036 %
Double Excitation Contribution (+/-): 0.6371 % / 2.1593 %
||T1||/||T2|| : 5.8958
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | -0.676048 |
| 3 3 | 1 1 | 61 | | 0.676048 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (+) 1585 | -0.033871 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (+) 1875 | 0.033871 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (-) 1886 | 0.081860 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197184
Printed all double excitations greater than 0.033445
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= 0.415383
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346075 9.417185
2 0.415394 11.303434
Converged root to diff. -0.000010 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.974941203168498
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4172 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8335 %
Double Excitation Contribution (+/-): 0.2250 % / 0.9414 %
||T1||/||T2|| : 9.2048
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.969329 |
| 1 1 | 3 5 | 47 | | -0.203909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041031 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030511 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027446 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027446 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024246 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198830
Printed all double excitations greater than 0.021601
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.3034 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.4271 %
Double Excitation Contribution (+/-): 1.2168 % / 1.3562 %
||T1||/||T2|| : 6.1535
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 56 | | 0.673109 |
| 3 3 | 1 1 | 61 | | 0.673109 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | -0.034652 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | -0.034652 |
| 3 2 3 2 | 1 1 1 1 | 61 56 | (+) 1886 | -0.069798 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9557
Printed all single excitations greater than 0.197410
Printed all double excitations greater than 0.032081
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346075
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346390 9.425754
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.346390
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.346389 9.425728
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -124.043945647687195
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.4257 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8422 %
Double Excitation Contribution (+/-): 0.2227 % / 0.9351 %
||T1||/||T2|| : 9.2398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 5 | 45 | | 0.969331 |
| 1 1 | 3 5 | 47 | | -0.204068 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 5 5 | 46 45 | (-) 1080 | -0.041007 |
| 1 1 1 1 | 3 1 5 5 | 47 45 | (-) 1126 | 0.030502 |
| 2 1 2 1 | 1 1 1 5 | 56 45 | (-) 1585 | 0.027227 |
| 3 1 3 1 | 1 1 1 5 | 61 45 | (-) 1875 | 0.027227 |
| 1 2 2 1 | 1 1 1 5 | 26 21 | (-) 2491 | -0.024110 |
| 1 3 3 1 | 1 1 1 5 | 28 21 | (-) 3285 | -0.024110 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9932
Printed all single excitations greater than 0.198839
Printed all double excitations greater than 0.021520
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.560094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2439206327 6.6374180538
2 0.5211983704 14.1825291075
3 0.5510647545 14.9952347602
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.146414151974028
@@ 2 2 -123.869136414264815
@@ 2 3 -123.839270030164485
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5295 %
Double Excitation Contribution : 5.4705 %
||T1||/||T2|| : 4.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950388 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103264 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049739 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095802 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063884 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060659 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2150 %
Double Excitation Contribution : 15.7850 %
||T1||/||T2|| : 2.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.335768 |
| 2 1 | 2 5 | 22 | | 0.833043 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282357 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151811 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183537
Printed all double excitations greater than 0.079461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2059 %
Double Excitation Contribution : 19.7941 %
||T1||/||T2|| : 2.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.777100 |
| 2 1 | 2 5 | 22 | | 0.381580 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089662 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117472 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113516 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.238222 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129520 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.134732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.179116
Printed all double excitations greater than 0.088981
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= 0.551065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243945 6.638084
2 0.521234 14.183487
3 0.551122 14.996789
Converged root to diff. -0.000057 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.839212901166817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5308 %
Double Excitation Contribution : 5.4692 %
||T1||/||T2|| : 4.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950387 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103261 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049738 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095805 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063886 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060660 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2408 %
Double Excitation Contribution : 15.7592 %
||T1||/||T2|| : 2.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.335285 |
| 2 1 | 2 5 | 22 | | 0.833372 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282455 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084496 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.151302 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.081323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183566
Printed all double excitations greater than 0.079396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2643 %
Double Excitation Contribution : 19.7357 %
||T1||/||T2|| : 2.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.777808 |
| 2 1 | 2 5 | 22 | | 0.380813 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 3 | 5 28 | 1031 | -0.089612 |
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117410 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113184 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.237708 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | -0.129177 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | 3061 | -0.134440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.179181
Printed all double excitations greater than 0.088850
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= 0.521234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244031 6.640414
2 0.521347 14.186581
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= 0.521347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244030 6.640406
2 0.521347 14.186570
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 -123.868987913173783
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5393 %
Double Excitation Contribution : 5.4607 %
||T1||/||T2|| : 4.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950406 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103179 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049699 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095775 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063880 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060656 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3414 %
Double Excitation Contribution : 15.6586 %
||T1||/||T2|| : 2.3208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | -0.333862 |
| 2 1 | 2 5 | 22 | | 0.834487 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282707 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.149567 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | 1361 | 0.080262 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.183675
Printed all double excitations greater than 0.079142
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244718 6.659125
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244717 6.659088
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 -124.145617787076930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6022 %
Double Excitation Contribution : 5.3978 %
||T1||/||T2|| : 4.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.950526 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102536 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049541 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095577 |
| 2 1 1 1 | 3 3 4 4 | 18 36 | 1348 | -0.063877 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060609 |
| 4 3 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046467
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.531916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1361335987 3.7043836584
2 0.5158305852 14.0364642411
3 0.5213091677 14.1855440557
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -124.254201185987327
@@ 2 2 -123.874504199501786
@@ 2 3 -123.869025616952598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4264 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4970 %
||T1||/||T2|| : 13.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959495 |
| 2 1 | 2 5 | 22 | | -0.265057 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023513 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026638 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020991 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016484 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2463 %
||T1||/||T2|| : 8.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.344870 |
| 2 1 | 1 5 | 21 | | 0.242993 |
| 2 1 | 2 5 | 22 | | 0.891685 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025191 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037485 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032560 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025442 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027604 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040538 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2852 %
Double Excitation Contribution (+/-): 3.0549 % / 9.6599 %
||T1||/||T2|| : 2.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.850233 |
| 2 1 | 2 4 | 17 | | -0.221660 |
| 2 1 | 2 5 | 22 | | -0.305235 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.146576 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.163085 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.204808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.186853
Printed all double excitations greater than 0.071316
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= 0.521309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136149 3.704816
2 0.515843 14.036804
3 0.521459 14.189624
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= 0.521459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136149 3.704811
2 0.515843 14.036801
3 0.521459 14.189621
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.868875777258154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
||T1||/||T2|| : 13.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959489 |
| 2 1 | 2 5 | 22 | | -0.265082 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023514 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020993 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016466 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
||T1||/||T2|| : 8.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.343844 |
| 2 1 | 1 5 | 21 | | 0.243015 |
| 2 1 | 2 5 | 22 | | 0.892158 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027434 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040519 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5425 %
Double Excitation Contribution (+/-): 2.9891 % / 9.4684 %
||T1||/||T2|| : 2.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.851162 |
| 2 1 | 2 4 | 17 | | -0.221894 |
| 2 1 | 2 5 | 22 | | -0.306539 |
+-----------------------------------------------------------------------------+
| 1 1 2 1 | 6 3 1 4 | 31 36 | (+) 1361 | -0.144610 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | 0.161400 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.202102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187128
Printed all double excitations greater than 0.070590
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= 0.515843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136156 3.704994
2 0.515846 14.036891
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.874488526589658
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
||T1||/||T2|| : 13.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959487 |
| 2 1 | 2 5 | 22 | | -0.265090 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023515 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020992 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.016466 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
||T1||/||T2|| : 8.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 4 | 16 | | 0.343844 |
| 2 1 | 1 5 | 21 | | 0.243025 |
| 2 1 | 2 5 | 22 | | 0.892156 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
| 2 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
| 2 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
| 2 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
| 1 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.027433 |
| 1 1 2 1 | 2 3 1 4 | 27 36 | (-) 1357 | 0.040519 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | 0.031304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136704 3.719910
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136704 3.719897
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 -124.253631076079671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4393 %
Double Excitation Contribution (+/-): 0.0745 % / 0.4862 %
||T1||/||T2|| : 13.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 5 | 21 | | 0.959276 |
| 2 1 | 2 5 | 22 | | -0.266020 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023305 |
| 2 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026554 |
| 2 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020899 |
| 1 1 2 1 | 6 3 1 4 | 31 36 | (-) 1361 | -0.015864 |
| 3 1 2 3 | 1 3 1 1 | 11 30 | (-) 3061 | -0.018318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014976
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 3268
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.560094
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2439206327 6.6374180538
2 0.5211983704 14.1825291075
3 0.5510647545 14.9952347602
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.146414151974028
@@ 3 2 -123.869136414264815
@@ 3 3 -123.839270030164499
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5295 %
Double Excitation Contribution : 5.4705 %
||T1||/||T2|| : 4.1569
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950388 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103264 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049739 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095802 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063884 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060659 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063884 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194453
Printed all double excitations greater than 0.046778
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1825 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2150 %
Double Excitation Contribution : 15.7850 %
||T1||/||T2|| : 2.3098
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.335768 |
| 3 1 | 2 5 | 22 | | 0.833043 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282357 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081632 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.151811 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183537
Printed all double excitations greater than 0.079461
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9952 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2059 %
Double Excitation Contribution : 19.7941 %
||T1||/||T2|| : 2.0130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.777100 |
| 3 1 | 2 5 | 22 | | 0.381580 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089662 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117472 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113516 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129520 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.238222 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.134732 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.179116
Printed all double excitations greater than 0.088981
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= 0.551065
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.243945 6.638084
2 0.521234 14.183487
3 0.551122 14.996789
Converged root to diff. -0.000057 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.839212901166817
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6381 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5308 %
Double Excitation Contribution : 5.4692 %
||T1||/||T2|| : 4.1574
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950387 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103261 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049738 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095805 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063886 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060660 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063886 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194454
Printed all double excitations greater than 0.046773
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1835 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.2408 %
Double Excitation Contribution : 15.7592 %
||T1||/||T2|| : 2.3120
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.335285 |
| 3 1 | 2 5 | 22 | | 0.833372 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282455 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084496 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.081323 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.151302 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9609
Printed all single excitations greater than 0.183566
Printed all double excitations greater than 0.079396
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.9968 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 80.2643 %
Double Excitation Contribution : 19.7357 %
||T1||/||T2|| : 2.0167
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.777808 |
| 3 1 | 2 5 | 22 | | 0.380813 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 2 3 | 10 28 | 1036 | -0.089612 |
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | 0.117410 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.113184 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | -0.129177 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | -0.237708 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | 2871 | -0.134440 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9359
Printed all single excitations greater than 0.179181
Printed all double excitations greater than 0.088850
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= 0.521234
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244031 6.640414
2 0.521347 14.186581
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= 0.521347
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244030 6.640406
2 0.521347 14.186570
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 -123.868987913173797
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6404 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.5393 %
Double Excitation Contribution : 5.4607 %
||T1||/||T2|| : 4.1609
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950406 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.103179 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049699 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095775 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063880 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060656 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063880 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194463
Printed all double excitations greater than 0.046736
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.1866 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 84.3414 %
Double Excitation Contribution : 15.6586 %
||T1||/||T2|| : 2.3208
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | -0.333862 |
| 3 1 | 2 5 | 22 | | 0.834487 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.282707 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | 1410 | -0.084431 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | 1356 | 0.080262 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | 1361 | 0.149567 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9611
Printed all single excitations greater than 0.183675
Printed all double excitations greater than 0.079142
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244718 6.659125
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.244718
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.244717 6.659088
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 -124.145617787076930
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 6.6591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.6022 %
Double Excitation Contribution : 5.3978 %
||T1||/||T2|| : 4.1864
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.950526 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | 1345 | -0.102536 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | 1346 | -0.049541 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | 1347 | 0.095577 |
| 3 1 1 1 | 3 3 4 4 | 18 36 | 1348 | 0.063877 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | 1411 | -0.060609 |
| 4 2 1 1 | 1 2 3 4 | 5 17 | 2795 | 0.063877 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9682
Printed all single excitations greater than 0.194527
Printed all double excitations greater than 0.046467
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 6498
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.531916
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1361335987 3.7043836584
2 0.5158305852 14.0364642411
3 0.5213091677 14.1855440557
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -124.254201185987327
@@ 3 2 -123.874504199501786
@@ 3 3 -123.869025616952598
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7044 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4264 %
Double Excitation Contribution (+/-): 0.0767 % / 0.4970 %
||T1||/||T2|| : 13.1657
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959495 |
| 3 1 | 2 5 | 22 | | -0.265057 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023513 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026638 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020991 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016484 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018977 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015147
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0365 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4892 %
Double Excitation Contribution (+/-): 0.2646 % / 1.2463 %
||T1||/||T2|| : 8.0739
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.344870 |
| 3 1 | 1 5 | 21 | | 0.242993 |
| 3 1 | 2 5 | 22 | | 0.891685 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025191 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037485 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032560 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025442 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027604 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040538 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031912 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198483
Printed all double excitations greater than 0.024583
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1855 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.2852 %
Double Excitation Contribution (+/-): 3.0549 % / 9.6599 %
||T1||/||T2|| : 2.6201
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.850233 |
| 3 1 | 2 4 | 17 | | -0.221660 |
| 3 1 | 2 5 | 22 | | -0.305235 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.163085 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.146576 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.204808 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9774
Printed all single excitations greater than 0.186853
Printed all double excitations greater than 0.071316
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= 0.521309
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136149 3.704816
2 0.515843 14.036804
3 0.521459 14.189624
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= 0.521459
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136149 3.704811
2 0.515843 14.036801
3 0.521459 14.189621
Converged root to diff. 0.000000 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.868875777258154
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7048 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
||T1||/||T2|| : 13.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959489 |
| 3 1 | 2 5 | 22 | | -0.265082 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023514 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020993 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016466 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0368 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
||T1||/||T2|| : 8.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.343844 |
| 3 1 | 1 5 | 21 | | 0.243015 |
| 3 1 | 2 5 | 22 | | 0.892158 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027434 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040519 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 14.1896 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 87.5425 %
Double Excitation Contribution (+/-): 2.9891 % / 9.4684 %
||T1||/||T2|| : 2.6509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.851162 |
| 3 1 | 2 4 | 17 | | -0.221894 |
| 3 1 | 2 5 | 22 | | -0.306539 |
+-----------------------------------------------------------------------------+
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | 0.161400 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (+) 2871 | 0.144610 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.202102 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9775
Printed all single excitations greater than 0.187128
Printed all double excitations greater than 0.070590
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= 0.515843
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136156 3.704994
2 0.515846 14.036891
Converged root to diff. -0.000003 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.874488526589673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7050 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4266 %
Double Excitation Contribution (+/-): 0.0766 % / 0.4968 %
||T1||/||T2|| : 13.1683
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959487 |
| 3 1 | 2 5 | 22 | | -0.265090 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023515 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026639 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020992 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.016466 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018958 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199426
Printed all double excitations greater than 0.015144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.0369 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4982 %
Double Excitation Contribution (+/-): 0.2625 % / 1.2393 %
||T1||/||T2|| : 8.0985
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 4 | 16 | | 0.343844 |
| 3 1 | 1 5 | 21 | | 0.243025 |
| 3 1 | 2 5 | 22 | | 0.892156 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 4 3 1 4 | 4 36 | (+) 1334 | -0.025127 |
| 3 1 1 1 | 4 5 1 4 | 4 38 | (-) 1410 | 0.037537 |
| 3 1 1 1 | 5 5 1 4 | 5 38 | (-) 1411 | 0.032573 |
| 3 1 1 1 | 1 5 2 4 | 6 38 | (-) 1412 | -0.025458 |
| 1 1 3 1 | 4 3 1 4 | 31 36 | (-) 1361 | -0.027433 |
| 1 1 3 1 | 5 3 1 4 | 32 36 | (-) 1362 | 0.040519 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | 0.031304 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9901
Printed all single excitations greater than 0.198492
Printed all double excitations greater than 0.024510
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136156
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136704 3.719910
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.136704
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.136704 3.719897
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 -124.253631076079671
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 3.7199 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4393 %
Double Excitation Contribution (+/-): 0.0745 % / 0.4862 %
||T1||/||T2|| : 13.3174
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 5 | 21 | | 0.959276 |
| 3 1 | 2 5 | 22 | | -0.266020 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 3 3 4 | 15 36 | (-) 1345 | 0.023305 |
| 3 1 1 1 | 1 3 4 4 | 16 36 | (-) 1346 | 0.026554 |
| 3 1 1 1 | 2 3 4 4 | 17 36 | (-) 1347 | -0.020899 |
| 4 1 2 1 | 1 3 1 4 | 26 36 | (-) 1356 | -0.015864 |
| 4 2 1 1 | 1 1 1 5 | 1 21 | (-) 2871 | -0.018318 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9966
Printed all single excitations greater than 0.199439
Printed all double excitations greater than 0.014976
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 2764
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.478872
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.4115052039 11.1976262083
2 0.4433552325 12.0643095736
3 0.4615322738 12.5589320268
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.978829580777372
@@ 4 2 -123.946979552177794
@@ 4 3 -123.928802510932243
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.1976 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.4543 %
Double Excitation Contribution : 66.5457 %
||T1||/||T2|| : 0.7090
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.385343 |
| 3 2 | 1 1 | 11 | | 0.385343 |
| 4 1 | 1 5 | 9 | | 0.144492 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.734276 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203785 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203785 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.115679
Printed all double excitations greater than 0.163151
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0643 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0303 %
Double Excitation Contribution : 8.9697 %
||T1||/||T2|| : 3.1857
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.655845 |
| 3 2 | 1 1 | 11 | | 0.655845 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090501 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.064182 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090501 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090501 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.064182 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090501 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.190820
Printed all double excitations greater than 0.059899
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 59.0939 %
Double Excitation Contribution : 40.9061 %
||T1||/||T2|| : 1.2019
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.523202 |
| 3 2 | 1 1 | 11 | | 0.523202 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.539898 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.147081 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.147081 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9393
Printed all single excitations greater than 0.153745
Printed all double excitations greater than 0.127916
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= 0.461532
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411651 11.201588
2 0.443389 12.065228
3 0.461621 12.561341
Converged root to diff. -0.000089 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.928713984386732
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2016 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.5839 %
Double Excitation Contribution : 66.4161 %
||T1||/||T2|| : 0.7111
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.386151 |
| 3 2 | 1 1 | 11 | | 0.386151 |
| 4 1 | 1 5 | 9 | | 0.144429 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.733482 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203642 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203642 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.115903
Printed all double excitations greater than 0.162992
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0652 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0568 %
Double Excitation Contribution : 8.9432 %
||T1||/||T2|| : 3.1909
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.655946 |
| 3 2 | 1 1 | 11 | | 0.655946 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090268 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.064086 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090268 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090268 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.064086 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090268 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.190847
Printed all double excitations greater than 0.059810
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.5613 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 58.9878 %
Double Excitation Contribution : 41.0122 %
||T1||/||T2|| : 1.1993
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.522704 |
| 3 2 | 1 1 | 11 | | 0.522704 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | -0.541000 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | 0.147451 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | 0.147451 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9395
Printed all single excitations greater than 0.153607
Printed all double excitations greater than 0.128081
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= 0.443389
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.411799 11.205633
2 0.443426 12.066231
Converged root to diff. -0.000037 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.946908937716969
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2056 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.7172 %
Double Excitation Contribution : 66.2828 %
||T1||/||T2|| : 0.7132
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.386985 |
| 3 2 | 1 1 | 11 | | 0.386985 |
| 4 1 | 1 5 | 9 | | 0.144351 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.732675 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203478 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203478 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.116133
Printed all double excitations greater than 0.162828
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.0662 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.0852 %
Double Excitation Contribution : 8.9148 %
||T1||/||T2|| : 3.1965
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | -0.656056 |
| 3 2 | 1 1 | 11 | | 0.656056 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | 2150 | -0.090029 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | 2139 | 0.063956 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | 2155 | -0.090029 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | 2475 | 0.090029 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | 2464 | -0.063956 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | 2480 | 0.090029 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9494
Printed all single excitations greater than 0.190877
Printed all double excitations greater than 0.059715
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.411799
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412052 11.212511
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.412052
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.412050 11.212458
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.978284505272242
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 11.2125 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 33.9534 %
Double Excitation Contribution : 66.0466 %
||T1||/||T2|| : 0.7170
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.388456 |
| 3 2 | 1 1 | 11 | | 0.388456 |
| 4 1 | 1 5 | 9 | | 0.144223 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | 781 | 0.731235 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | 782 | -0.203192 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | 819 | -0.203192 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9695
Printed all single excitations greater than 0.116539
Printed all double excitations greater than 0.162538
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 5508
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.465030
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3921939541 10.6721403700
2 0.4309367879 11.7263865068
3 0.4521807786 12.3044648976
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.998140830594267
@@ 4 2 -123.959397996760572
@@ 4 3 -123.938154006144643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6721 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.1764 %
Double Excitation Contribution (+/-): 1.5384 % / 56.2852 %
||T1||/||T2|| : 0.8540
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.446931 |
| 3 2 | 1 1 | 11 | | -0.446931 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.678519 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197684 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197684 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9685
Printed all single excitations greater than 0.129887
Printed all double excitations greater than 0.152084
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7264 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1869 %
Double Excitation Contribution (+/-): 0.6399 % / 2.1733 %
||T1||/||T2|| : 5.8777
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.675975 |
| 3 2 | 1 1 | 11 | | 0.675975 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044468 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033983 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037861 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037861 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033983 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044468 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9607
Printed all single excitations greater than 0.197167
Printed all double excitations greater than 0.033545
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3045 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8922 %
Double Excitation Contribution (+/-): 0.7111 % / 7.3966 %
||T1||/||T2|| : 3.3666
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.658856 |
| 3 2 | 1 1 | 11 | | -0.658856 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.198188 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.057378 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.057378 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191721
Printed all double excitations greater than 0.056948
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= 0.452181
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392335 10.675983
2 0.430954 11.726866
3 0.452229 12.305775
Converged root to diff. -0.000048 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.938105869663673
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6760 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.3023 %
Double Excitation Contribution (+/-): 1.5334 % / 56.1644 %
||T1||/||T2|| : 0.8563
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.447596 |
| 3 2 | 1 1 | 11 | | -0.447596 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.677778 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197513 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197513 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.130080
Printed all double excitations greater than 0.151918
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7269 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.1922 %
Double Excitation Contribution (+/-): 0.6389 % / 2.1689 %
||T1||/||T2|| : 5.8835
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.675996 |
| 3 2 | 1 1 | 11 | | 0.675996 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044386 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033956 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037786 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037786 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033956 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044386 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197172
Printed all double excitations greater than 0.033513
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 12.3058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.8773 %
Double Excitation Contribution (+/-): 0.7101 % / 7.4126 %
||T1||/||T2|| : 3.3632
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.658807 |
| 3 2 | 1 1 | 11 | | -0.658807 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | -0.198665 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | 0.057540 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | 0.057540 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9561
Printed all single excitations greater than 0.191705
Printed all double excitations greater than 0.057001
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= 0.430954
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392564 10.682204
2 0.430970 11.727287
Converged root to diff. -0.000015 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.959364893290271
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6822 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.5067 %
Double Excitation Contribution (+/-): 1.5239 % / 55.9694 %
||T1||/||T2|| : 0.8598
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.448677 |
| 3 2 | 1 1 | 11 | | -0.448677 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.676602 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.197221 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.197221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9686
Printed all single excitations greater than 0.130394
Printed all double excitations greater than 0.151649
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 11.7273 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.2029 %
Double Excitation Contribution (+/-): 0.6372 % / 2.1599 %
||T1||/||T2|| : 5.8951
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.676040 |
| 3 2 | 1 1 | 11 | | 0.676040 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 3 3 4 | 6 36 | (-) 2150 | 0.044225 |
| 3 1 2 1 | 5 2 1 4 | 15 35 | (+) 2139 | 0.033880 |
| 3 1 2 1 | 1 3 1 4 | 11 36 | (-) 2155 | 0.037623 |
| 3 1 2 1 | 1 8 1 5 | 11 52 | (-) 2475 | 0.037623 |
| 2 1 3 1 | 5 7 1 5 | 20 51 | (+) 2464 | 0.033880 |
| 2 1 3 1 | 1 8 1 5 | 16 52 | (-) 2480 | 0.044225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9608
Printed all single excitations greater than 0.197183
Printed all double excitations greater than 0.033449
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392971 10.693277
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.392971
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.392969 10.693223
Converged root to diff. 0.000002 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.997366057340940
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.6932 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 42.8713 %
Double Excitation Contribution (+/-): 1.5087 % / 55.6200 %
||T1||/||T2|| : 0.8663
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 16 | | 0.450599 |
| 3 2 | 1 1 | 11 | | -0.450599 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 5 5 | 21 21 | (-) 781 | 0.674471 |
| 3 2 1 1 | 2 1 5 5 | 22 21 | (-) 782 | -0.196704 |
| 3 2 1 1 | 1 2 5 5 | 21 22 | (-) 819 | -0.196704 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9687
Printed all single excitations greater than 0.130952
Printed all double excitations greater than 0.151167
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -124.1083821692
Total MP2 energy: -124.3680373265
Total CC2 energy: -124.3731942976
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3945496 | 10.73624 | 86593.628 | 97.32 |
| ^1A1 | 2 | 0.4386515 | 11.93632 | 96272.880 | 95.13 |
| ^1A1 | 3 | 0.4919135 | 13.38565 | 107962.526 | 93.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3460969 | 9.41778 | 75959.497 | 99.49 |
| ^3A1 | 2 | 0.4108696 | 11.18033 | 90175.453 | 98.37 |
| ^3A1 | 3 | 0.4258134 | 11.58697 | 93455.241 | 98.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2464442 | 6.70609 | 54088.247 | 97.52 |
| ^1B1 | 2 | 0.5358710 | 14.58179 | 117610.087 | 96.28 |
| ^1B1 | 3 | 0.5540010 | 15.07513 | 121589.168 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1289083 | 3.50777 | 28292.102 | 99.73 |
| ^3B1 | 2 | 0.5112006 | 13.91048 | 112195.564 | 99.25 |
| ^3B1 | 3 | 0.5260147 | 14.31359 | 115446.885 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2464442 | 6.70609 | 54088.247 | 97.52 |
| ^1B2 | 2 | 0.5358710 | 14.58179 | 117610.087 | 96.28 |
| ^1B2 | 3 | 0.5540010 | 15.07513 | 121589.168 | 94.94 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1289083 | 3.50777 | 28292.102 | 99.73 |
| ^3B2 | 2 | 0.5112006 | 13.91048 | 112195.564 | 99.25 |
| ^3B2 | 3 | 0.5260147 | 14.31359 | 115446.885 | 98.47 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4384351 | 11.93043 | 96225.390 | 94.30 |
| ^1A2 | 2 | 0.4386526 | 11.93634 | 96273.113 | 93.65 |
| ^1A2 | 3 | 0.7977409 | 21.70763 | 175083.889 | 92.82 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4258179 | 11.58709 | 93456.216 | 98.20 |
| ^3A2 | 2 | 0.4369233 | 11.88929 | 95893.581 | 97.97 |
| ^3A2 | 3 | 0.7981565 | 21.71894 | 175175.095 | 97.54 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9786446917
2 ^1A1 -123.9345427775
3 ^1A1 -123.8812808308
1 ^3A1 -124.0270973625
2 ^3A1 -123.9623246983
3 ^3A1 -123.9473808840
1 ^1B1 -124.1267501068
2 ^1B1 -123.8373233058
3 ^1B1 -123.8191932804
1 ^3B1 -124.2442859947
2 ^3B1 -123.8619936914
3 ^3B1 -123.8471795815
1 ^1B2 -124.1267501068
2 ^1B2 -123.8373233058
3 ^1B2 -123.8191932804
1 ^3B2 -124.2442859947
2 ^3B2 -123.8619936914
3 ^3B2 -123.8471795815
1 ^1A2 -123.9347591548
2 ^1A2 -123.9345417145
3 ^1A2 -123.5754533931
1 ^3A2 -123.9473764406
2 ^3A2 -123.9362709896
3 ^3A2 -123.5750378275
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3731942976
Total CCSD energy: -124.3831301874
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3982282 | 10.83634 | 87400.991 | 94.98 |
| ^1A1 | 2 | 0.4263881 | 11.60261 | 93581.372 | 70.27 |
| ^1A1 | 3 | 0.4788716 | 13.03076 | 105100.167 | 48.76 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3530134 | 9.60598 | 77477.484 | 99.08 |
| ^3A1 | 2 | 0.4139761 | 11.26486 | 90857.262 | 98.24 |
| ^3A1 | 3 | 0.4309721 | 11.72735 | 94587.439 | 98.12 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2468701 | 6.71768 | 54181.728 | 95.13 |
| ^1B1 | 2 | 0.5264869 | 14.32644 | 115550.523 | 88.31 |
| ^1B1 | 3 | 0.5600939 | 15.24093 | 122926.410 | 90.52 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1368236 | 3.72316 | 30029.318 | 99.52 |
| ^3B1 | 2 | 0.5184439 | 14.10758 | 113785.283 | 99.01 |
| ^3B1 | 3 | 0.5319156 | 14.47416 | 116741.977 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2468701 | 6.71768 | 54181.728 | 95.13 |
| ^1B2 | 2 | 0.5264869 | 14.32644 | 115550.523 | 88.31 |
| ^1B2 | 3 | 0.5600939 | 15.24093 | 122926.410 | 90.52 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1368236 | 3.72316 | 30029.318 | 99.52 |
| ^3B2 | 2 | 0.5184439 | 14.10758 | 113785.283 | 99.01 |
| ^3B2 | 3 | 0.5319156 | 14.47416 | 116741.977 | 97.85 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4263883 | 11.60262 | 93581.415 | 58.71 |
| ^1A2 | 2 | 0.4451378 | 12.11282 | 97696.453 | 94.03 |
| ^1A2 | 3 | 0.4788717 | 13.03076 | 105100.188 | 35.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.4152900 | 11.30062 | 91145.628 | 72.82 |
| ^3A2 | 2 | 0.4309704 | 11.72730 | 94587.078 | 98.12 |
| ^3A2 | 3 | 0.4650305 | 12.65412 | 102062.394 | 81.45 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9849019658
2 ^1A1 -123.9567420777
3 ^1A1 -123.9042585856
1 ^3A1 -124.0301167908
2 ^3A1 -123.9691540384
3 ^3A1 -123.9521580989
1 ^1B1 -124.1362600680
2 ^1B1 -123.8566432608
3 ^1B1 -123.8230362466
1 ^3B1 -124.2463065466
2 ^3B1 -123.8646862884
3 ^3B1 -123.8512145971
1 ^1B2 -124.1362600680
2 ^1B2 -123.8566432608
3 ^1B2 -123.8230362466
1 ^3B2 -124.2463065466
2 ^3B2 -123.8646862884
3 ^3B2 -123.8512145971
1 ^1A2 -123.9567418815
2 ^1A2 -123.9379923920
3 ^1A2 -123.9042584916
1 ^3A2 -123.9678401461
2 ^3A2 -123.9521597443
3 ^3A2 -123.9180997007
Total SCF energy: -124.1083821692
Total RSTAR energy: -124.3831301874
Total CC3 energy: -124.3903347847
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3908661 | 10.63601 | 85785.186 | 93.79 |
| ^1A1 | 2 | 0.4120504 | 11.21246 | 90434.600 | 46.82 |
| ^1A1 | 3 | 0.4616217 | 12.56137 | 101314.259 | 70.10 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3463891 | 9.42573 | 76023.627 | 98.84 |
| ^3A1 | 2 | 0.4153936 | 11.30343 | 91168.352 | 97.43 |
| ^3A1 | 3 | 0.4309779 | 11.72750 | 94588.707 | 97.20 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2447170 | 6.65909 | 53709.172 | 94.60 |
| ^1B1 | 2 | 0.5213469 | 14.18657 | 114422.411 | 84.34 |
| ^1B1 | 3 | 0.5511219 | 14.99679 | 120957.271 | 80.26 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1367037 | 3.71990 | 30002.996 | 99.44 |
| ^3B1 | 2 | 0.5158463 | 14.03689 | 113215.166 | 98.50 |
| ^3B1 | 3 | 0.5214590 | 14.18962 | 114447.022 | 87.54 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2447170 | 6.65909 | 53709.172 | 94.60 |
| ^1B2 | 2 | 0.5213469 | 14.18657 | 114422.411 | 84.34 |
| ^1B2 | 3 | 0.5511219 | 14.99679 | 120957.271 | 80.26 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1367037 | 3.71990 | 30002.996 | 99.44 |
| ^3B2 | 2 | 0.5158463 | 14.03689 | 113215.166 | 98.50 |
| ^3B2 | 3 | 0.5214590 | 14.18962 | 114447.022 | 87.54 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.4120503 | 11.21246 | 90434.582 | 33.95 |
| ^1A2 | 2 | 0.4434258 | 12.06623 | 97320.723 | 91.09 |
| ^1A2 | 3 | 0.4616208 | 12.56134 | 101314.054 | 58.99 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.3929687 | 10.69322 | 86246.666 | 42.87 |
| ^3A2 | 2 | 0.4309699 | 11.72729 | 94586.957 | 97.20 |
| ^3A2 | 3 | 0.4522289 | 12.30577 | 99252.774 | 91.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.9994687137
2 ^1A1 -123.9782844249
3 ^1A1 -123.9287130508
1 ^3A1 -124.0439456477
2 ^3A1 -123.9749412032
3 ^3A1 -123.9593569217
1 ^1B1 -124.1456177871
2 ^1B1 -123.8689879132
3 ^1B1 -123.8392129012
1 ^3B1 -124.2536310761
2 ^3B1 -123.8744885266
3 ^3B1 -123.8688757773
1 ^1B2 -124.1456177871
2 ^1B2 -123.8689879132
3 ^1B2 -123.8392129012
1 ^3B2 -124.2536310761
2 ^3B2 -123.8744885266
3 ^3B2 -123.8688757773
1 ^1A2 -123.9782845053
2 ^1A2 -123.9469089377
3 ^1A2 -123.9287139844
1 ^3A2 -123.9973660573
2 ^3A2 -123.9593648933
3 ^3A2 -123.9381058697
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 1453.167 192.999
Date and time (Linux) : Wed Oct 9 15:36:04 2019
Host name : nazare065.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 24 minutes 13 seconds
Total wall time used in DALTON: 3 minutes 13 seconds
Date and time (Linux) : Wed Oct 9 15:36:04 2019
Host name : nazare065.cluster
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