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************************************************************************
*************** Dalton - An Electronic Structure Program ***************
************************************************************************
This is output from DALTON release Dalton2017.alpha (2017)
( Web site: http://daltonprogram.org )
----------------------------------------------------------------------------
NOTE:
Dalton is an experimental code for the evaluation of molecular
properties using (MC)SCF, DFT, CI, and CC wave functions.
The authors accept no responsibility for the performance of
the code or for the correctness of the results.
The code (in whole or part) is provided under a licence and
is not to be reproduced for further distribution without
the written permission of the authors or their representatives.
See the home page "http://daltonprogram.org" for further information.
If results obtained with this code are published,
the appropriate citations would be both of:
K. Aidas, C. Angeli, K. L. Bak, V. Bakken, R. Bast,
L. Boman, O. Christiansen, R. Cimiraglia, S. Coriani,
P. Dahle, E. K. Dalskov, U. Ekstroem,
T. Enevoldsen, J. J. Eriksen, P. Ettenhuber, B. Fernandez,
L. Ferrighi, H. Fliegl, L. Frediani, K. Hald, A. Halkier,
C. Haettig, H. Heiberg, T. Helgaker, A. C. Hennum,
H. Hettema, E. Hjertenaes, S. Hoest, I.-M. Hoeyvik,
M. F. Iozzi, B. Jansik, H. J. Aa. Jensen, D. Jonsson,
P. Joergensen, J. Kauczor, S. Kirpekar,
T. Kjaergaard, W. Klopper, S. Knecht, R. Kobayashi, H. Koch,
J. Kongsted, A. Krapp, K. Kristensen, A. Ligabue,
O. B. Lutnaes, J. I. Melo, K. V. Mikkelsen, R. H. Myhre,
C. Neiss, C. B. Nielsen, P. Norman, J. Olsen,
J. M. H. Olsen, A. Osted, M. J. Packer, F. Pawlowski,
T. B. Pedersen, P. F. Provasi, S. Reine, Z. Rinkevicius,
T. A. Ruden, K. Ruud, V. Rybkin, P. Salek, C. C. M. Samson,
A. Sanchez de Meras, T. Saue, S. P. A. Sauer,
B. Schimmelpfennig, K. Sneskov, A. H. Steindal,
K. O. Sylvester-Hvid, P. R. Taylor, A. M. Teale,
E. I. Tellgren, D. P. Tew, A. J. Thorvaldsen, L. Thoegersen,
O. Vahtras, M. A. Watson, D. J. D. Wilson, M. Ziolkowski
and H. Agren,
"The Dalton quantum chemistry program system",
WIREs Comput. Mol. Sci. 2014, 4:269–284 (doi: 10.1002/wcms.1172)
and
Dalton, a Molecular Electronic Structure Program,
Release Dalton2017.alpha (2017), see http://daltonprogram.org
----------------------------------------------------------------------------
Authors in alphabetical order (major contribution(s) in parenthesis):
Kestutis Aidas, Vilnius University, Lithuania (QM/MM)
Celestino Angeli, University of Ferrara, Italy (NEVPT2)
Keld L. Bak, UNI-C, Denmark (AOSOPPA, non-adiabatic coupling, magnetic properties)
Vebjoern Bakken, University of Oslo, Norway (DALTON; geometry optimizer, symmetry detection)
Radovan Bast, UiT The Arctic U. of Norway, Norway (DALTON installation and execution frameworks)
Pablo Baudin, University of Valencia, Spain (Cholesky excitation energies)
Linus Boman, NTNU, Norway (Cholesky decomposition and subsystems)
Ove Christiansen, Aarhus University, Denmark (CC module)
Renzo Cimiraglia, University of Ferrara, Italy (NEVPT2)
Sonia Coriani, University of Trieste, Italy (CC module, MCD in RESPONS)
Janusz Cukras, University of Trieste, Italy (MChD in RESPONS)
Paal Dahle, University of Oslo, Norway (Parallelization)
Erik K. Dalskov, UNI-C, Denmark (SOPPA)
Thomas Enevoldsen, Univ. of Southern Denmark, Denmark (SOPPA)
Janus J. Eriksen, Aarhus University, Denmark (Polarizable embedding model, TDA)
Rasmus Faber, University of Copenhagen, Denmark (Vib.avg. NMR with SOPPA, parallel AO-SOPPA)
Berta Fernandez, U. of Santiago de Compostela, Spain (doublet spin, ESR in RESPONS)
Lara Ferrighi, Aarhus University, Denmark (PCM Cubic response)
Heike Fliegl, University of Oslo, Norway (CCSD(R12))
Luca Frediani, UiT The Arctic U. of Norway, Norway (PCM)
Bin Gao, UiT The Arctic U. of Norway, Norway (Gen1Int library)
Christof Haettig, Ruhr-University Bochum, Germany (CC module)
Kasper Hald, Aarhus University, Denmark (CC module)
Asger Halkier, Aarhus University, Denmark (CC module)
Frederik Beyer Hansen, University of Copenhagen, Denmark (Parallel AO-SOPPA)
Erik D. Hedegaard, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Hanne Heiberg, University of Oslo, Norway (geometry analysis, selected one-electron integrals)
Trygve Helgaker, University of Oslo, Norway (DALTON; ABACUS, ERI, DFT modules, London, and much more)
Alf Christian Hennum, University of Oslo, Norway (Parity violation)
Hinne Hettema, University of Auckland, New Zealand (quadratic response in RESPONS; SIRIUS supersymmetry)
Eirik Hjertenaes, NTNU, Norway (Cholesky decomposition)
Pi A. B. Haase, University of Copenhagen, Denmark (Triplet AO-SOPPA)
Maria Francesca Iozzi, University of Oslo, Norway (RPA)
Brano Jansik Technical Univ. of Ostrava Czech Rep. (DFT cubic response)
Hans Joergen Aa. Jensen, Univ. of Southern Denmark, Denmark (DALTON; SIRIUS, RESPONS, ABACUS modules, London, and much more)
Dan Jonsson, UiT The Arctic U. of Norway, Norway (cubic response in RESPONS module)
Poul Joergensen, Aarhus University, Denmark (RESPONS, ABACUS, and CC modules)
Maciej Kaminski, University of Warsaw, Poland (CPPh in RESPONS)
Joanna Kauczor, Linkoeping University, Sweden (Complex polarization propagator (CPP) module)
Sheela Kirpekar, Univ. of Southern Denmark, Denmark (Mass-velocity & Darwin integrals)
Wim Klopper, KIT Karlsruhe, Germany (R12 code in CC, SIRIUS, and ABACUS modules)
Stefan Knecht, ETH Zurich, Switzerland (Parallel CI and MCSCF)
Rika Kobayashi, Australian National Univ., Australia (DIIS in CC, London in MCSCF)
Henrik Koch, NTNU, Norway (CC module, Cholesky decomposition)
Jacob Kongsted, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Andrea Ligabue, University of Modena, Italy (CTOCD, AOSOPPA)
Nanna H. List Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Ola B. Lutnaes, University of Oslo, Norway (DFT Hessian)
Juan I. Melo, University of Buenos Aires, Argentina (LRESC, Relativistic Effects on NMR Shieldings)
Kurt V. Mikkelsen, University of Copenhagen, Denmark (MC-SCRF and QM/MM)
Rolf H. Myhre, NTNU, Norway (Cholesky, subsystems and ECC2)
Christian Neiss, Univ. Erlangen-Nuernberg, Germany (CCSD(R12))
Christian B. Nielsen, University of Copenhagen, Denmark (QM/MM)
Patrick Norman, Linkoeping University, Sweden (Cubic response and complex frequency response in RESPONS)
Jeppe Olsen, Aarhus University, Denmark (SIRIUS CI/density modules)
Jogvan Magnus H. Olsen, Univ. of Southern Denmark, Denmark (Polarizable embedding model, QM/MM)
Anders Osted, Copenhagen University, Denmark (QM/MM)
Martin J. Packer, University of Sheffield, UK (SOPPA)
Filip Pawlowski, Kazimierz Wielki University, Poland (CC3)
Morten N. Pedersen, Univ. of Southern Denmark, Denmark (Polarizable embedding model)
Thomas B. Pedersen, University of Oslo, Norway (Cholesky decomposition)
Patricio F. Provasi, University of Northeastern, Argentina (Analysis of coupling constants in localized orbitals)
Zilvinas Rinkevicius, KTH Stockholm, Sweden (open-shell DFT, ESR)
Elias Rudberg, KTH Stockholm, Sweden (DFT grid and basis info)
Torgeir A. Ruden, University of Oslo, Norway (Numerical derivatives in ABACUS)
Kenneth Ruud, UiT The Arctic U. of Norway, Norway (DALTON; ABACUS magnetic properties and much more)
Pawel Salek, KTH Stockholm, Sweden (DALTON; DFT code)
Claire C. M. Samson University of Karlsruhe Germany (Boys localization, r12 integrals in ERI)
Alfredo Sanchez de Meras, University of Valencia, Spain (CC module, Cholesky decomposition)
Trond Saue, Paul Sabatier University, France (direct Fock matrix construction)
Stephan P. A. Sauer, University of Copenhagen, Denmark (SOPPA(CCSD), SOPPA prop., AOSOPPA, vibrational g-factors)
Bernd Schimmelpfennig, Forschungszentrum Karlsruhe, Germany (AMFI module)
Kristian Sneskov, Aarhus University, Denmark (Polarizable embedding model, QM/MM)
Arnfinn H. Steindal, UiT The Arctic U. of Norway, Norway (parallel QM/MM, Polarizable embedding model)
Casper Steinmann, Univ. of Southern Denmark, Denmark (QFIT, Polarizable embedding model)
K. O. Sylvester-Hvid, University of Copenhagen, Denmark (MC-SCRF)
Peter R. Taylor, VLSCI/Univ. of Melbourne, Australia (Symmetry handling ABACUS, integral transformation)
Andrew M. Teale, University of Nottingham, England (DFT-AC, DFT-D)
David P. Tew, University of Bristol, England (CCSD(R12))
Olav Vahtras, KTH Stockholm, Sweden (triplet response, spin-orbit, ESR, TDDFT, open-shell DFT)
David J. Wilson, La Trobe University, Australia (DFT Hessian and DFT magnetizabilities)
Hans Agren, KTH Stockholm, Sweden (SIRIUS module, RESPONS, MC-SCRF solvation model)
--------------------------------------------------------------------------------
Date and time (Linux) : Wed Oct 9 15:37:14 2019
Host name : nazare078.cluster
* Work memory size : 6400000000 = 47.684 gigabytes.
* Directories for basis set searches:
1) /home/CEISAM/jacquemin-d/TITOU/BF/DZ-FC
2) /home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis
Compilation information
-----------------------
Who compiled | blondel-a
Host | jaws.cluster
System | Linux-3.10.0-862.9.1.el7.x86_64
CMake generator | Unix Makefiles
Processor | x86_64
64-bit integers | ON
MPI | OFF
Fortran compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/ifort
Fortran compiler version | ifort (IFORT) 18.0.3 20180410
C compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icc
C compiler version | icc (ICC) 18.0.3 20180410
C++ compiler | /trinity/shared/apps/ccipl/machine-dependant/machi
| ne-dependant/soft/intel/2018.3.022/compilers_and_l
| ibraries_2018.3.222/linux/bin/intel64/icpc
C++ compiler version | icpc (ICC) 18.0.3 20180410
Static linking | ON
Last Git revision | 9303ffee678b31bc7478a34c517e03bc6fdd0083
Git branch | master
Configuration time | 2018-07-26 15:11:23.544354
Content of the .dal input file
----------------------------------
**DALTON INPUT
.RUN WAVE FUNCTIONS
**INTEGRALS
.DIPLEN
.DEROVL
.DERHAM
**WAVE FUNCTIONS
.CC
*CC INP
.CC2
.CCSD
.CC3
.FREEZE
2 0
*CCEXCI
.NCCEXCI
3 3 3 3
3 3 3 3
**END OF DALTON INPUT
Content of the .mol file
----------------------------
BASIS
cc-pVDZ
CO/Scan
Dalton Run w/o symmetry
AtomTypes=2 Charge=0 Cartesian
Charge=5.0 Atoms=1
B 0.0000000 0.0000000000 0.000
Charge=9.0 Atoms=1
F 0.00000000 0.0000000000 1.800
*******************************************************************
*********** 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 0.66038862 Isotope 1
5 : 0.00000000 0.00000000 -1.13961138 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 -1.1396113759
F : 4 x 0.0000000000 5 y 0.0000000000 6 z 0.6603886241
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 : 0.952519 0.000000
Max interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
between atoms 2 and 1, "F " and "B ".
Min YX interatomic separation is 0.9525 Angstrom ( 1.8000 Bohr)
@ WARNING: Number of short HX and YX bond lengths: 0 1
@ WARNING: If not intentional, maybe your coordinates were in Angstrom,
@ WARNING: but "Angstrom" was not specified in .mol file
Bond distances (Angstrom):
--------------------------
atom 1 atom 2 distance
------ ------ --------
bond distance: F B 0.952519
Principal moments of inertia (u*A**2) and principal axes
--------------------------------------------------------
IA 0.000000 0.000000 0.000000 1.000000
IB 6.323994 0.000000 1.000000 0.000000
IC 6.323994 1.000000 0.000000 0.000000
Rotational constants
--------------------
@ The molecule is linear.
B = 79914.53 MHz ( 2.665662 cm-1)
@ Nuclear repulsion energy : 25.000000000000 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 0.24544074 0.62384809 2.08093324
Threshold for neglecting two-electron integrals: 1.00D-12
HERMIT - Number of two-electron integrals written: 28697 ( 26.5% )
HERMIT - Megabytes written: 0.330
Total CPU time used in HERMIT: 0.08 seconds
Total wall time used in HERMIT: 0.03 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
-26.387605 -7.741042 -1.790676 -0.779286 -0.359801
-0.126690
Huckel EWMO eigenvalues for symmetry : 2
-0.804821 -0.235079
Huckel EWMO eigenvalues for symmetry : 3
-0.804821 -0.235079
**********************************************************************
*SIRIUS* a direct, restricted step, second order MCSCF program *
**********************************************************************
Date and time (Linux) : Wed Oct 9 15:37:15 2019
Host name : nazare078.cluster
Title lines from ".mol" input file:
CO/Scan
Dalton Run w/o symmetry
Print level on unit LUPRI = 2 is 0
Print level on unit LUW4 = 2 is 5
@ (Integral direct) CC calculation.
@ This is a combination run starting with
@ a restricted, closed shell Hartree-Fock calculation
Initial molecular orbitals are obtained according to
".MOSTART EWMO " input option
Wave function specification
============================
For the specification of the Coupled Cluster: see later.
@ Wave function type --- CC ---
@ Number of closed shell electrons 14
@ Number of electrons in active shells 0
@ Total charge of the molecule 0
@ Spin multiplicity and 2 M_S 1 0
@ Total number of symmetries 4 (point group: C2v)
@ Reference state symmetry 1 (irrep name : A1 )
Orbital specifications
======================
@ Abelian symmetry species All | 1 2 3 4
@ | A1 B1 B2 A2
--- | --- --- --- ---
@ Total number of orbitals 30 | 16 6 6 2
@ Number of basis functions 30 | 16 6 6 2
** Automatic occupation of RHF orbitals **
-- Initial occupation of symmetries is determined from extended Huckel guess.
-- Initial occupation of symmetries is :
@ Occupied SCF orbitals 7 | 5 1 1 0
Maximum number of Fock iterations 0
Maximum number of DIIS iterations 60
Maximum number of QC-SCF iterations 60
Threshold for SCF convergence 1.00D-06
Changes of defaults for CC:
---------------------------
-Iterative triple excitations included
-Implicit frozen core calculation
-Excitation energies calculated
***********************************************
***** DIIS acceleration of SCF iterations *****
***********************************************
C1-DIIS algorithm; max error vectors = 8
Automatic occupation of symmetries with 14 electrons.
Iter Total energy Error norm Delta(E) SCF occupation
-----------------------------------------------------------------------------
Calculating AOSUPINT
(Precalculated AO two-electron integrals are transformed to P-supermatrix elements.
Threshold for discarding integrals : 1.00D-12 )
@ 1 -123.556008392 2.55D+00 -1.24D+02 5 1 1 0
Virial theorem: -V/T = 1.994531
@ MULPOP B 0.02; F -0.02;
1 Level shift: doubly occupied orbital energies shifted by -2.00D-01
-----------------------------------------------------------------------------
@ 2 -123.874655364 7.11D-01 -3.19D-01 5 1 1 0
Virial theorem: -V/T = 1.977807
@ MULPOP B -0.24; F 0.24;
2 Level shift: doubly occupied orbital energies shifted by -1.00D-01
-----------------------------------------------------------------------------
@ 3 -123.896289343 2.07D-01 -2.16D-02 5 1 1 0
Virial theorem: -V/T = 1.987610
@ MULPOP B -0.38; F 0.38;
3 Level shift: doubly occupied orbital energies shifted by -5.00D-02
-----------------------------------------------------------------------------
@ 4 -123.898979601 5.56D-02 -2.69D-03 5 1 1 0
Virial theorem: -V/T = 1.985117
@ MULPOP B -0.36; F 0.36;
4 Level shift: doubly occupied orbital energies shifted by -2.50D-02
-----------------------------------------------------------------------------
@ 5 -123.899219255 9.20D-03 -2.40D-04 5 1 1 0
Virial theorem: -V/T = 1.985626
@ MULPOP B -0.37; F 0.37;
-----------------------------------------------------------------------------
@ 6 -123.899232586 1.25D-03 -1.33D-05 5 1 1 0
Virial theorem: -V/T = 1.985572
@ MULPOP B -0.37; F 0.37;
-----------------------------------------------------------------------------
@ 7 -123.899232856 2.37D-04 -2.70D-07 5 1 1 0
Virial theorem: -V/T = 1.985582
@ MULPOP B -0.38; F 0.38;
-----------------------------------------------------------------------------
@ 8 -123.899232862 2.62D-05 -6.11D-09 5 1 1 0
Virial theorem: -V/T = 1.985580
@ MULPOP B -0.38; F 0.38;
-----------------------------------------------------------------------------
@ 9 -123.899232862 2.22D-06 -7.96D-11 5 1 1 0
Virial theorem: -V/T = 1.985580
@ MULPOP B -0.38; F 0.38;
-----------------------------------------------------------------------------
@ 10 -123.899232862 3.40D-07 -5.12D-13 5 1 1 0
@ *** DIIS converged in 10 iterations !
@ Converged SCF energy, gradient: -123.899232861809 3.40D-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 -26.44225488 -7.66390456 -1.88933674 -0.98055751 -0.36602184
0.24169491 0.46168039 0.88462580 0.89056540 1.37728079
1.75868910 2.20177589 2.56866495 3.86035744 4.98515351
7.98668831
2 B1 -0.88556801 0.16249217 0.52248055 1.17744335 1.44394498
4.19882252
3 B2 -0.88556801 0.16249217 0.52248055 1.17744335 1.44394498
4.19882252
4 A2 0.88462580 3.86035744
E(LUMO) : 0.16249217 au (symmetry 2)
- E(HOMO) : -0.36602184 au (symmetry 1)
------------------------------------------
gap : 0.52851401 au
--- Writing SIRIFC interface file
CPU and wall time for SCF : 0.029 0.008
.-----------------------------------.
| --- Final results from SIRIUS --- |
`-----------------------------------'
@ Spin multiplicity: 1
@ Spatial symmetry: 1 ( irrep A1 in C2v )
@ Total charge of molecule: 0
@ Final HF energy: -123.899232861809
@ Nuclear repulsion: 25.000000000000
@ Electronic energy: -148.899232861809
@ Final gradient norm: 0.000000339850
Date and time (Linux) : Wed Oct 9 15:37:15 2019
Host name : nazare078.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 -0.0001 1.0061 -0.0302 -0.0017 -0.0418 -0.0877 0.3784
2 B :s -0.0003 0.0340 0.4334 -0.5202 0.5789 -0.2976 1.7739
3 B :s 0.0003 -0.0150 -0.2312 0.3017 0.3140 1.1498 -2.8995
4 B :pz -0.0006 0.0232 0.3906 -0.4899 -0.5901 0.1445 -0.9715
5 B :pz 0.0006 -0.0114 -0.1942 0.2712 0.1445 1.1145 0.9725
6 B :dxx 0.0002 -0.0027 -0.0193 0.0212 0.0152 -0.0503 0.2161
7 B :dyy 0.0002 -0.0027 -0.0193 0.0212 0.0152 -0.0503 0.2161
8 B :dzz -0.0002 0.0019 0.0459 -0.0503 -0.0344 0.0083 0.1777
9 F :s 1.0009 -0.0003 0.0065 -0.0112 -0.0086 0.0295 -0.0402
10 F :s 0.0062 0.0142 0.9633 0.2329 -0.1567 -0.1873 -0.1117
11 F :s -0.0025 -0.0273 -0.3324 0.3940 0.0666 -0.8142 0.4016
12 F :pz -0.0019 -0.0122 -0.2254 0.9534 0.1179 -0.0613 0.1203
13 F :pz 0.0012 0.0126 0.1354 -0.1926 -0.0578 -0.0237 -0.2783
14 F :dxx -0.0009 -0.0002 0.0011 0.0020 0.0029 0.0166 -0.0118
15 F :dyy -0.0009 -0.0002 0.0011 0.0020 0.0029 0.0166 -0.0118
16 F :dzz -0.0006 0.0023 0.0199 -0.0214 -0.0074 0.0053 0.0024
Orbital 8 9 10 11 12 13 14
1 B :s 0.0000 -0.2221 0.9754 -0.3565 -0.1938 -1.4979 0.0000
2 B :s 0.0000 -0.9098 4.4866 0.0856 -1.8436 -4.7293 0.0000
3 B :s -0.0000 -0.0738 -2.4724 1.6166 0.5527 3.1707 -0.0000
4 B :pz 0.0000 0.1641 0.8606 -1.0384 -1.6956 -3.2250 0.0000
5 B :pz -0.0000 -0.5737 -0.9053 0.7724 0.8414 1.1684 -0.0000
6 B :dxx -0.4968 0.4042 -0.2518 -0.4952 0.4935 -0.1219 -0.0947
7 B :dyy 0.4968 0.4042 -0.2518 -0.4952 0.4935 -0.1219 0.0947
8 B :dzz 0.0000 -0.4869 -0.6552 -0.8001 -0.3674 -0.7702 0.0000
9 F :s 0.0000 -0.0451 -0.0465 0.3473 0.4108 -0.5049 0.0000
10 F :s 0.0000 -0.2701 -0.4169 1.5019 1.7672 -1.7716 0.0000
11 F :s -0.0000 1.2817 0.1860 -1.0594 -0.7636 5.7988 -0.0000
12 F :pz -0.0000 0.4869 -0.4875 0.4958 -1.1480 -0.4966 0.0000
13 F :pz 0.0000 -0.5411 1.8236 -1.0121 0.9469 -1.2880 0.0000
14 F :dxx -0.0190 -0.0044 -0.0344 0.0768 0.0771 0.0032 0.5054
15 F :dyy 0.0190 -0.0044 -0.0344 0.0768 0.0771 0.0032 -0.5054
16 F :dzz -0.0000 -0.0123 0.0065 0.0795 0.0807 -0.2760 -0.0000
Orbital 15
1 B :s -1.8597
2 B :s -6.4218
3 B :s 3.6416
4 B :pz -3.4314
5 B :pz 1.6697
6 B :dxx 0.2063
7 B :dyy 0.2063
8 B :dzz -0.2602
9 F :s -0.3828
10 F :s -1.3853
11 F :s 4.6749
12 F :pz -0.3232
13 F :pz -1.7412
14 F :dxx -0.3234
15 F :dyy -0.3234
16 F :dzz 0.6570
Molecular orbitals for symmetry species 2 (B1 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :px -0.3258 -0.4047 1.7911 0.7333 -0.4182 0.8203
2 B :px 0.1424 -0.7519 -1.6281 -0.1016 -0.2023 -0.3470
3 B :dxz -0.0658 -0.0198 -0.0942 1.4345 -0.2822 0.5271
4 F :px -0.9306 0.3419 -0.2246 -0.2822 -1.3088 0.1121
5 F :px 0.0808 0.1935 -0.0867 -0.9536 2.0984 -0.7139
6 F :dxz 0.0327 0.0014 -0.0397 -0.0394 0.0503 1.0702
Molecular orbitals for symmetry species 3 (B2 )
------------------------------------------------
Orbital 1 2 3 4 5 6
1 B :py -0.3258 -0.4047 1.7911 0.7333 -0.4182 0.8203
2 B :py 0.1424 -0.7519 -1.6281 -0.1016 -0.2023 -0.3470
3 B :dyz -0.0658 -0.0198 -0.0942 1.4345 -0.2822 0.5271
4 F :py -0.9306 0.3419 -0.2246 -0.2822 -1.3088 0.1121
5 F :py 0.0808 0.1935 -0.0867 -0.9536 2.0984 -0.7139
6 F :dyz 0.0327 0.0014 -0.0397 -0.0394 0.0503 1.0702
Molecular orbitals for symmetry species 4 (A2 )
------------------------------------------------
Orbital 1 2
1 B :dxy -0.9936 -0.1893
2 F :dxy -0.0380 1.0108
Total CPU time used in SIRIUS : 0.06 seconds
Total wall time used in SIRIUS : 0.01 seconds
Date and time (Linux) : Wed Oct 9 15:37:15 2019
Host name : nazare078.cluster
NOTE: 1 informational messages have been issued.
Check output, result, and error files for "INFO".
NOTE: 1 warnings have been issued.
Check output, result, and error files for "WARNING".
.---------------------------------------.
| End of Wave Function Section (SIRIUS) |
`---------------------------------------'
.------------------------------------------.
| Starting in Coupled Cluster Section (CC) |
`------------------------------------------'
*******************************************************************************
*******************************************************************************
* *
* *
* START OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
I am freezing!
Freezing HF-orbital 1 of symmetry 1 and with orbital energy -26.4423
Freezing HF-orbital 2 of symmetry 1 and with orbital energy -7.6639
In total frozen-core per symmetry-class: 2 0 0 0
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster MP2 energy : -124.1389027209201146
Iter. 1: Coupled cluster CC2 energy : -124.1387530366216225
Iter. 2: Coupled cluster CC2 energy : -124.1407581932505337
Iter. 3: Coupled cluster CC2 energy : -124.1411702859032005
Iter. 4: Coupled cluster CC2 energy : -124.1411497919622491
Iter. 5: Coupled cluster CC2 energy : -124.1411474206759777
Iter. 6: Coupled cluster CC2 energy : -124.1411481587810783
Iter. 7: Coupled cluster CC2 energy : -124.1411481027566879
Iter. 8: Coupled cluster CC2 energy : -124.1411480450588698
Iter. 9: Coupled cluster CC2 energy : -124.1411480461563173
CC2 energy converged to within 0.10D-07 is -124.141148046156
Final 2-norm of the CC vector function: 2.95707852D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8992328618
Total MP2 energy: -124.1389027209
Total CC2 energy: -124.1411480462
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC2 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3714567759 10.1078530468
2 0.5821985411 15.8424281885
3 0.6544584898 17.8087214146
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.769691270243356
@@ 1 2 -123.558949505049782
@@ 1 3 -123.486689556384903
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1079 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.7349 %
Double Excitation Contribution : 2.2651 %
||T1||/||T2|| : 6.5688
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.985728 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.047474 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.096327 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.039686 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.039686 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9931
Printed all single excitations greater than 0.197722
Printed all double excitations greater than 0.030100
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.8424 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.0840 %
Double Excitation Contribution : 1.9160 %
||T1||/||T2|| : 7.1549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.977722 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.051581 |
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | 0.027891 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.062563 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.027880 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.062558 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9839
Printed all single excitations greater than 0.198075
Printed all double excitations greater than 0.027684
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5235 %
Double Excitation Contribution : 3.4765 %
||T1||/||T2|| : 5.2692
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.670085 |
| 3 3 | 1 1 | 39 | | -0.670091 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 1 1 1 1 | 34 34 | 595 | -0.059656 |
| 2 2 2 2 | 2 1 1 1 | 35 34 | 629 | 0.039176 |
| 3 2 3 2 | 4 1 1 1 | 42 34 | 895 | 0.039212 |
| 3 2 3 2 | 1 4 1 1 | 39 37 | 778 | -0.039214 |
| 3 3 3 3 | 1 1 1 1 | 39 39 | 780 | 0.059657 |
| 3 3 3 3 | 2 1 1 1 | 40 39 | 819 | -0.039175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9546
Printed all single excitations greater than 0.196493
Printed all double excitations greater than 0.037291
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 23
Start vector guessed from diagonal
... selected element no. 24
Start vector guessed from diagonal
... selected element no. 34
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3372320963 9.1765521404
2 0.4684771881 12.7479127595
3 0.6101344950 16.6026041642
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.803915949853874
@@ 1 2 -123.672670858038160
@@ 1 3 -123.531013551119557
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1766 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5376 %
Double Excitation Contribution (+/-): 0.1008 % / 0.3616 %
||T1||/||T2|| : 14.6718
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.988523 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.033137 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.021219 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.018738 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.018738 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9897
Printed all single excitations greater than 0.199537
Printed all double excitations greater than 0.013600
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.7479 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.8237 %
Double Excitation Contribution (+/-): 0.0296 % / 0.1467 %
||T1||/||T2|| : 23.7976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.991767 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.010127 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.009948 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.015544 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.015545 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9921
Printed all single excitations greater than 0.199824
Printed all double excitations greater than 0.008397
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.6026 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.9541 %
Double Excitation Contribution (+/-): 0.4831 % / 0.5629 %
||T1||/||T2|| : 9.7267
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.662389 |
| 2 2 | 2 1 | 35 | | -0.212238 |
| 3 3 | 1 1 | 39 | | 0.662422 |
| 3 3 | 2 1 | 40 | | -0.212250 |
+-----------------------------------------------------------------------------+
| 2 2 2 2 | 4 1 1 1 | 37 34 | (-) 700 | 0.021196 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.041333 |
| 3 3 3 3 | 4 1 1 1 | 42 39 | (-) 900 | 0.021199 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9850
Printed all single excitations greater than 0.198951
Printed all double excitations greater than 0.020454
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2895126409 7.8780397064
2 0.5417186409 14.7409140710
3 0.7179454942 19.5362906846
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.851635405209706
@@ 2 2 -123.599429405264587
@@ 2 3 -123.423202551951974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6394 %
Double Excitation Contribution : 2.3606 %
||T1||/||T2|| : 6.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051596 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.068054 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.040460 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053839 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.041539 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.040460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6525 %
Double Excitation Contribution : 2.3475 %
||T1||/||T2|| : 6.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.977523 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115272 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | 499 | -0.035801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2943 %
Double Excitation Contribution : 4.7057 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.943346 |
| 2 1 | 2 2 | 7 | | 0.225750 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.047528 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.080835 |
| 2 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.051062 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | 249 | 0.092974 |
| 1 1 2 1 | 11 9 1 1 | 26 9 | 250 | -0.044666 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | 252 | -0.051272 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043385
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 16
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1813509795 4.9348111805
2 0.4983358978 13.5604095795
3 0.6979908458 18.9932970813
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.959797066639723
@@ 2 2 -123.642812148399685
@@ 2 3 -123.443157200311092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7358 %
Double Excitation Contribution (+/-): 0.0501 % / 0.2141 %
||T1||/||T2|| : 19.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950202 |
| 2 1 | 2 3 | 12 | | -0.302517 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010607 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021316 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7481 %
Double Excitation Contribution (+/-): 0.0449 % / 0.2070 %
||T1||/||T2|| : 19.8976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.297251 |
| 2 1 | 2 3 | 12 | | 0.952729 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013409 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010665 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.016573 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.015079 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.016817 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.013147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199748
Printed all double excitations greater than 0.010039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.5284 % / 1.0628 %
||T1||/||T2|| : 7.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 2 | 6 | | -0.944139 |
| 2 1 | 2 2 | 7 | | 0.279652 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 2 10 1 1 | 2 10 | (+) 254 | 0.034286 |
| 2 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.039649 |
| 1 1 2 1 | 10 9 1 1 | 25 9 | (-) 249 | -0.036522 |
| 4 1 3 1 | 2 9 1 1 | 28 9 | (+) 252 | -0.028045 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025229
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2895126409 7.8780397064
2 0.5417186409 14.7409140710
3 0.7179454942 19.5362906846
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.851635405209706
@@ 3 2 -123.599429405264587
@@ 3 3 -123.423202551951974
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8780 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6394 %
Double Excitation Contribution : 2.3606 %
||T1||/||T2|| : 6.4314
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.977593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.051596 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.068054 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.040460 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.053839 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.041539 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.040460 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9853
Printed all single excitations greater than 0.197625
Printed all double excitations greater than 0.030728
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.7409 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 97.6525 %
Double Excitation Contribution : 2.3475 %
||T1||/||T2|| : 6.4496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.977523 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.115272 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | 499 | -0.035801 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9849
Printed all single excitations greater than 0.197639
Printed all double excitations greater than 0.030643
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5363 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2943 %
Double Excitation Contribution : 4.7057 %
||T1||/||T2|| : 4.5001
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.943346 |
| 3 1 | 2 2 | 7 | | 0.225750 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 9 2 1 | 6 9 | 230 | -0.047528 |
| 3 1 1 1 | 2 10 1 1 | 2 10 | 254 | 0.092974 |
| 3 1 1 1 | 3 10 1 1 | 3 10 | 255 | -0.044666 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | 257 | -0.051272 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | 249 | 0.080835 |
| 1 1 3 1 | 11 9 1 1 | 28 9 | 252 | -0.051062 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9826
Printed all single excitations greater than 0.195238
Printed all double excitations greater than 0.043385
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 11
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no. 18
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1813509795 4.9348111805
2 0.4983358978 13.5604095795
3 0.6979908458 18.9932970813
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.959797066639709
@@ 3 2 -123.642812148399685
@@ 3 3 -123.443157200311092
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 4.9348 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7358 %
Double Excitation Contribution (+/-): 0.0501 % / 0.2141 %
||T1||/||T2|| : 19.4294
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950202 |
| 3 1 | 2 3 | 12 | | -0.302517 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.010607 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.021316 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010373 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9975
Printed all single excitations greater than 0.199736
Printed all double excitations greater than 0.010280
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5604 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7481 %
Double Excitation Contribution (+/-): 0.0449 % / 0.2070 %
||T1||/||T2|| : 19.8976
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.297251 |
| 3 1 | 2 3 | 12 | | 0.952729 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.013409 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.010665 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.016573 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.015079 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.016817 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.013147 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9987
Printed all single excitations greater than 0.199748
Printed all double excitations greater than 0.010039
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.9933 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.4088 %
Double Excitation Contribution (+/-): 0.5284 % / 1.0628 %
||T1||/||T2|| : 7.8641
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 2 | 6 | | -0.944139 |
| 3 1 | 2 2 | 7 | | 0.279652 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 2 10 1 1 | 2 10 | (-) 254 | -0.036522 |
| 3 1 1 1 | 5 10 1 1 | 5 10 | (+) 257 | -0.028045 |
| 1 1 3 1 | 8 9 1 1 | 25 9 | (-) 249 | -0.039649 |
| 2 2 3 1 | 3 1 1 3 | 14 11 | (+) 1378 | -0.034286 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9872
Printed all single excitations greater than 0.198402
Printed all double excitations greater than 0.025229
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
Start vector guessed from diagonal
... selected element no.307
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC2 right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.6526029268 17.7582289784
2 0.6544590825 17.8087375444
3 0.8799334537 23.9442072866
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.488545119331789
@@ 4 2 -123.486688963625326
@@ 4 3 -123.261214592500878
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.7582 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.2535 %
Double Excitation Contribution : 3.7465 %
||T1||/||T2|| : 5.0687
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.667207 |
| 3 2 | 1 1 | 7 | | 0.667207 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.053957 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.053957 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.053957 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.053957 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9497
Printed all single excitations greater than 0.196218
Printed all double excitations greater than 0.038712
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.8087 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.5726 %
Double Excitation Contribution : 4.4274 %
||T1||/||T2|| : 4.6461
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.666779 |
| 3 2 | 1 1 | 7 | | 0.666779 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | 0.058251 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062412 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.056318 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | -0.056318 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | -0.062412 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9522
Printed all single excitations greater than 0.195522
Printed all double excitations greater than 0.042083
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.9442 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 83.3289 %
Double Excitation Contribution : 16.6711 %
||T1||/||T2|| : 2.2357
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.910383 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.379654 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9864
Printed all single excitations greater than 0.182569
Printed all double excitations greater than 0.081660
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Start vector guessed from diagonal
... selected element no. 7
Start vector guessed from diagonal
... selected element no. 12
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 0.6319850969 17.1971892868
2 0.6506777801 17.7058430720
3 0.8567924676 23.3145090249
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.509162949251660
@@ 4 2 -123.490470266024801
@@ 4 3 -123.284355578526643
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 17.1972 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.8525 %
Double Excitation Contribution (+/-): 0.3120 % / 0.8355 %
||T1||/||T2|| : 9.2815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.667504 |
| 2 3 | 2 1 | 13 | | -0.198941 |
| 3 2 | 1 1 | 7 | | 0.667504 |
| 3 2 | 2 1 | 8 | | -0.198941 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.025393 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | 0.022361 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.022361 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.025393 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9862
Printed all single excitations greater than 0.198849
Printed all double excitations greater than 0.021424
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7058 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6087 %
Double Excitation Contribution (+/-): 0.3409 % / 1.0504 %
||T1||/||T2|| : 8.4187
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.675145 |
| 3 2 | 1 1 | 7 | | -0.675145 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | 0.027020 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | -0.030345 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | (-) 1081 | -0.024167 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | (-) 1291 | 0.024167 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030345 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9568
Printed all single excitations greater than 0.198604
Printed all double excitations greater than 0.023591
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 23.3145 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.7716 %
Double Excitation Contribution (+/-): 0.0327 % / 0.1957 %
||T1||/||T2|| : 20.8992
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 4 1 | 1 3 | 5 | | -0.991498 |
+-----------------------------------------------------------------------------+
| 1 2 3 1 | 10 1 1 3 | 27 11 | (-) 307 | -0.014122 |
| 3 1 1 2 | 1 1 3 1 | 11 16 | (-) 431 | 0.014122 |
| 4 1 1 1 | 1 2 2 2 | 3 13 | (-) 979 | -0.013761 |
| 4 1 1 1 | 2 2 2 2 | 4 13 | (-) 980 | 0.016540 |
| 4 1 1 1 | 2 2 3 2 | 6 13 | (-) 982 | -0.014467 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9920
Printed all single excitations greater than 0.199771
Printed all double excitations greater than 0.009559
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.1411480461563173
Iter. 1: Coupled cluster CCSD energy : -124.1471021507709480
Iter. 2: Coupled cluster CCSD energy : -124.1534051668112255
Iter. 3: Coupled cluster CCSD energy : -124.1532909660035955
Iter. 4: Coupled cluster CCSD energy : -124.1532539756498750
Iter. 5: Coupled cluster CCSD energy : -124.1532517649095269
Iter. 6: Coupled cluster CCSD energy : -124.1532413675830355
Iter. 7: Coupled cluster CCSD energy : -124.1532411179646118
Iter. 8: Coupled cluster CCSD energy : -124.1532411291408522
Iter. 9: Coupled cluster CCSD energy : -124.1532411292146492
CCSD energy converged to within 0.10D-07 is -124.153241129215
Final 2-norm of the CC vector function: 1.10344947D-06
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1411480462
Total CCSD energy: -124.1532411292
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+---------------------------+
! CCSD Excitation Energies !
+---------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3716251610 10.1124350394
2 0.5528929512 15.0449825226
3 0.5725643305 15.5802679832
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.781615968166122
@@ 1 2 -123.600348177996437
@@ 1 3 -123.580676798677317
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.1124 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.7679 %
Double Excitation Contribution : 4.2321 %
||T1||/||T2|| : 4.7570
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.975797 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.057310 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.134235 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.059830 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.053651 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.053651 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9914
Printed all single excitations greater than 0.195722
Printed all double excitations greater than 0.041144
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 15.0450 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 19.9164 %
Double Excitation Contribution : 80.0836 %
||T1||/||T2|| : 0.4987
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.276598 |
| 2 2 | 1 1 | 34 | | -0.237125 |
| 3 3 | 1 1 | 39 | | 0.237125 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.495470 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.379675 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.495470 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.379675 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9840
Printed all single excitations greater than 0.089256
Printed all double excitations greater than 0.178979
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.5803 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.5875 %
Double Excitation Contribution : 9.4125 %
||T1||/||T2|| : 3.1023
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.934625 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 2 3 3 | 24 24 | 300 | 0.087245 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.177834 |
| 2 2 1 1 | 2 2 3 3 | 12 12 | 1024 | -0.064299 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.177834 |
| 3 3 1 1 | 2 2 3 3 | 12 12 | 1430 | -0.064299 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9760
Printed all single excitations greater than 0.190355
Printed all double excitations greater than 0.061360
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3401823195 9.2568317986
2 0.4740237088 12.8988412640
3 0.6079097861 16.5420667537
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.813058809669258
@@ 1 2 -123.679217420443436
@@ 1 3 -123.545331343146159
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.2568 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.1471 %
Double Excitation Contribution (+/-): 0.1184 % / 0.7346 %
||T1||/||T2|| : 10.7815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.987049 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.048249 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.032821 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.026246 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.026246 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9895
Printed all single excitations greater than 0.199145
Printed all double excitations greater than 0.018471
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8988 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4507 %
Double Excitation Contribution (+/-): 0.0350 % / 0.5142 %
||T1||/||T2|| : 13.4556
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.990065 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.019097 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016544 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.038835 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.038835 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199450
Printed all double excitations greater than 0.014823
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5421 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.6613 %
Double Excitation Contribution (+/-): 0.5064 % / 0.8322 %
||T1||/||T2|| : 8.5849
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.657979 |
| 2 2 | 2 1 | 35 | | -0.220599 |
| 3 3 | 1 1 | 39 | | 0.658006 |
| 3 3 | 2 1 | 40 | | -0.220608 |
+-----------------------------------------------------------------------------+
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.035878 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9821
Printed all single excitations greater than 0.198657
Printed all double excitations greater than 0.023140
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880924935 7.8393955293
2 0.5322141787 14.4822845000
3 0.7193568738 19.5746962777
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.865148635688897
@@ 2 2 -123.621026950464696
@@ 2 3 -123.433884255392272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3762 %
Double Excitation Contribution : 4.6238 %
||T1||/||T2|| : 4.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.966293 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076377 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099120 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054321 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.086242 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.043023 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052972 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2198 %
Double Excitation Contribution : 8.7802 %
||T1||/||T2|| : 3.2232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.946103 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.243611 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.071673 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.082433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191018
Printed all double excitations greater than 0.059263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9549 %
Double Excitation Contribution : 71.0451 %
||T1||/||T2|| : 0.6384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.406933 |
| 2 1 | 1 2 | 6 | | 0.321376 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.710332 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.408370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.107620
Printed all double excitations greater than 0.168576
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870564875 5.0900659494
2 0.5014756626 13.6458469266
3 0.7025003666 19.1160073834
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.966184641748740
@@ 2 2 -123.651765466628277
@@ 2 3 -123.450740762607850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5292 %
Double Excitation Contribution (+/-): 0.0523 % / 0.4184 %
||T1||/||T2|| : 14.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.949885 |
| 2 1 | 2 3 | 12 | | -0.300199 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018739 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032094 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.019634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3213 %
Double Excitation Contribution (+/-): 0.0677 % / 0.6110 %
||T1||/||T2|| : 12.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.291669 |
| 2 1 | 2 3 | 12 | | 0.952362 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024065 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.017251 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.028873 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.033934 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029399 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4451 %
Double Excitation Contribution (+/-): 0.4297 % / 26.1252 %
||T1||/||T2|| : 1.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.558836 |
| 2 1 | 1 2 | 6 | | -0.611683 |
| 2 1 | 2 2 | 7 | | 0.190007 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.436352 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.223975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.171400
Printed all double excitations greater than 0.103063
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2880924935 7.8393955293
2 0.5322141787 14.4822845000
3 0.7193568738 19.5746962777
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.865148635688897
@@ 3 2 -123.621026950464696
@@ 3 3 -123.433884255392272
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.8394 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.3762 %
Double Excitation Contribution : 4.6238 %
||T1||/||T2|| : 4.5417
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.966293 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.076377 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.099120 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054321 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.086242 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.043023 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052972 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054321 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9836
Printed all single excitations greater than 0.195321
Printed all double excitations greater than 0.043006
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4823 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 91.2198 %
Double Excitation Contribution : 8.7802 %
||T1||/||T2|| : 3.2232
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.946103 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.243611 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.071673 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.082433 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.191018
Printed all double excitations greater than 0.059263
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.5747 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 28.9549 %
Double Excitation Contribution : 71.0451 %
||T1||/||T2|| : 0.6384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.406933 |
| 3 1 | 1 2 | 6 | | 0.321376 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.710332 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.408370 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9696
Printed all single excitations greater than 0.107620
Printed all double excitations greater than 0.168576
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1870564875 5.0900659494
2 0.5014756626 13.6458469266
3 0.7025003666 19.1160073834
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.966184641748740
@@ 3 2 -123.651765466628277
@@ 3 3 -123.450740762607850
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0901 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.5292 %
Double Excitation Contribution (+/-): 0.0523 % / 0.4184 %
||T1||/||T2|| : 14.5398
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.949885 |
| 3 1 | 2 3 | 12 | | -0.300199 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.018739 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032094 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.019634 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9971
Printed all single excitations greater than 0.199529
Printed all double excitations greater than 0.013723
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6458 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3213 %
Double Excitation Contribution (+/-): 0.0677 % / 0.6110 %
||T1||/||T2|| : 12.0969
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.291669 |
| 3 1 | 2 3 | 12 | | 0.952362 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024065 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.017251 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.028873 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.033934 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029399 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025230 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9982
Printed all single excitations greater than 0.199320
Printed all double excitations greater than 0.016477
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 19.1160 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 73.4451 %
Double Excitation Contribution (+/-): 0.4297 % / 26.1252 %
||T1||/||T2|| : 1.6631
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.558836 |
| 3 1 | 1 2 | 6 | | -0.611683 |
| 3 1 | 2 2 | 7 | | 0.190007 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.436352 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.223975 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9814
Printed all single excitations greater than 0.171400
Printed all double excitations greater than 0.103063
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5528984062 15.0451309611
2 0.6520471778 17.7431062785
3 0.6665355476 18.1373548741
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.600342722982475
@@ 4 2 -123.501193951402229
@@ 4 3 -123.486705581660388
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 15.0451 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 13.3452 %
Double Excitation Contribution : 86.6548 %
||T1||/||T2|| : 0.3924
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.194100 |
| 3 2 | 1 1 | 7 | | -0.194100 |
| 4 1 | 1 3 | 5 | | -0.226417 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.811078 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310796 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310796 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.073062
Printed all double excitations greater than 0.186177
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7431 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.8040 %
Double Excitation Contribution : 5.1960 %
||T1||/||T2|| : 4.2715
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.659162 |
| 3 2 | 1 1 | 7 | | 0.659162 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.049643 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.049643 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.051765 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.051765 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.051765 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.051765 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9406
Printed all single excitations greater than 0.194735
Printed all double excitations greater than 0.045589
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.1374 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 85.7794 %
Double Excitation Contribution : 14.2206 %
||T1||/||T2|| : 2.4560
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.624055 |
| 3 2 | 1 1 | 7 | | 0.624055 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.278830 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.093463 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.093463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9349
Printed all single excitations greater than 0.185234
Printed all double excitations greater than 0.075420
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC2 RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CCSD right excitation energies:
====================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5412736687 14.7288057619
2 0.6310886587 17.1727959616
3 0.6622316615 18.0202401763
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.611967460508339
@@ 4 2 -123.522152470547070
@@ 4 3 -123.491009467743055
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.7288 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.8385 %
Double Excitation Contribution (+/-): 0.4718 % / 74.6897 %
||T1||/||T2|| : 0.5749
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.337772 |
| 3 2 | 1 1 | 7 | | 0.337772 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.754648 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.284728 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.284728 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9797
Printed all single excitations greater than 0.099677
Printed all double excitations greater than 0.173391
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.1728 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.5307 %
Double Excitation Contribution (+/-): 0.3189 % / 1.1504 %
||T1||/||T2|| : 8.1891
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.663685 |
| 2 3 | 2 1 | 13 | | -0.207985 |
| 3 2 | 1 1 | 7 | | 0.663685 |
| 3 2 | 2 1 | 8 | | -0.207985 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.024926 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.024926 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9842
Printed all single excitations greater than 0.198525
Printed all double excitations greater than 0.024243
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0202 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.8751 %
Double Excitation Contribution (+/-): 0.3146 % / 3.8103 %
||T1||/||T2|| : 4.8211
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661118 |
| 2 3 | 2 1 | 13 | | -0.197519 |
| 3 2 | 1 1 | 7 | | -0.661118 |
| 3 2 | 2 1 | 8 | | 0.197519 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.145470 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.046337 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.046337 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9888
Printed all single excitations greater than 0.195832
Printed all double excitations greater than 0.040620
CCR12 ANSATZ = 0
CCR12 APPROX = 0
*******************************************************************
* *
*---------- >---------*
*---------- OUTPUT FROM COUPLED CLUSTER ENERGY PROGRAM >---------*
*---------- >---------*
* *
*******************************************************************
The Direct Coupled Cluster Energy Program
-----------------------------------------
Number of t1 amplitudes : 43
Number of t2 amplitudes : 1894
Total number of amplitudes in ccsd : 1937
Iter. 1: Coupled cluster RSTAR energy : -124.1532411292146492
Iter. 1: Coupled cluster CC3 energy : -124.1580414093164109
Iter. 2: Coupled cluster CC3 energy : -124.1579693055666951
Iter. 3: Coupled cluster CC3 energy : -124.1582263034465967
Iter. 4: Coupled cluster CC3 energy : -124.1582532218952650
Iter. 5: Coupled cluster CC3 energy : -124.1582509721433780
Iter. 6: Coupled cluster CC3 energy : -124.1582506665148031
Iter. 7: Coupled cluster CC3 energy : -124.1582506822516478
Iter. 8: Coupled cluster CC3 energy : -124.1582506658504741
Iter. 9: Coupled cluster CC3 energy : -124.1582506689295116
CC3 energy converged to within 0.10D-07 is -124.158250668930
Final 2-norm of the CC vector function: 1.65357321D-07
+-------------------------------------------------------+
! Final results from the Coupled Cluster energy program !
+-------------------------------------------------------+
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1532411292
Total CC3 energy: -124.1582506689
+--------------------------------------------+
! Calculating singlet intermediates for CCLR !
+--------------------------------------------+
E-intermediates calculated
Fock-intermediate calculated
Gamma-intermediate calculated
BF-intermediate calculated
C-intermediate calculated
D-intermediate calculated
+--------------------------------------------+
! Calculating triplet intermediates for CCLR !
+--------------------------------------------+
Triplet D and CD intermediate calculated
*******************************************************************
* *
*---------- OUTPUT FROM COUPLED CLUSTER LINEAR RESPONSE >---------*
* *
*---------- CALCULATION OF EXCITATION ENERGIES >---------*
* *
*******************************************************************
+--------------------------+
! CC3 Excitation Energies !
+--------------------------+
--------------------------
Symmetry class Nr.: 1
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1937
Converging for 3 roots.
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.572564
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3678516342 10.0097521509
2 0.5240018919 14.2588168072
3 0.5669901554 15.4285869626
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.790399034714042
@@ 1 2 -123.634248777032084
@@ 1 3 -123.591260513501808
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0098 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1947 %
Double Excitation Contribution : 4.8053 %
||T1||/||T2|| : 4.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.973079 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.064036 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138998 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060024 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059865 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2588 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5702 %
Double Excitation Contribution : 85.4298 %
||T1||/||T2|| : 0.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.258196 |
| 2 2 | 1 1 | 34 | | -0.189967 |
| 3 3 | 1 1 | 39 | | 0.189967 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.518564 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.385221 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.518564 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.385221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.076342
Printed all double excitations greater than 0.184856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4286 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6003 %
Double Excitation Contribution : 29.3997 %
||T1||/||T2|| : 1.5496
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.814881 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.223110 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.287323 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.223110 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.287323 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.168048
Printed all double excitations greater than 0.108443
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= 0.566990
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367863 10.010052
2 0.524049 14.260110
3 0.567007 15.429036
Converged root to diff. -0.000017 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.591243999932161
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0101 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.1947 %
Double Excitation Contribution : 4.8053 %
||T1||/||T2|| : 4.4509
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.973078 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.064035 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138999 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060025 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059865 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059865 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195136
Printed all double excitations greater than 0.043842
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2601 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.5702 %
Double Excitation Contribution : 85.4298 %
||T1||/||T2|| : 0.4130
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.258196 |
| 2 2 | 1 1 | 34 | | -0.189967 |
| 3 3 | 1 1 | 39 | | 0.189967 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.518564 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.385221 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.518564 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.385221 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.076342
Printed all double excitations greater than 0.184856
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 15.4290 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 70.6044 %
Double Excitation Contribution : 29.3956 %
||T1||/||T2|| : 1.5498
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.814898 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.223089 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.287307 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | -0.223089 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | 0.287307 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9637
Printed all single excitations greater than 0.168053
Printed all double excitations greater than 0.108435
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= 0.524049
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367962 10.012764
2 0.524488 14.272049
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= 0.524488
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.367962 10.012742
2 0.524485 14.271950
Converged root to diff. 0.000004 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.633766124687014
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0127 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2029 %
Double Excitation Contribution : 4.7971 %
||T1||/||T2|| : 4.4549
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.973118 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063916 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138913 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060038 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059790 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059790 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9905
Printed all single excitations greater than 0.195144
Printed all double excitations greater than 0.043804
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.2720 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 14.6123 %
Double Excitation Contribution : 85.3877 %
||T1||/||T2|| : 0.4137
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 3 3 | 25 | | -0.258558 |
| 2 2 | 1 1 | 34 | | -0.190252 |
| 3 3 | 1 1 | 39 | | 0.190252 |
+-----------------------------------------------------------------------------+
| 2 2 1 1 | 1 1 3 3 | 11 11 | 1012 | -0.518268 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | 1023 | 0.385352 |
| 3 3 1 1 | 1 1 3 3 | 11 11 | 1418 | 0.518268 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | 1429 | -0.385352 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9866
Printed all single excitations greater than 0.076452
Printed all double excitations greater than 0.184811
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.367962
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368291 10.021721
Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.368291
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.368291 10.021705
Converged root to diff. 0.000001 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.789959763131094
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 10.0217 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 95.2334 %
Double Excitation Contribution : 4.7666 %
||T1||/||T2|| : 4.4698
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.973267 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 1 1 3 3 | 23 23 | 276 | -0.063542 |
| 1 1 1 1 | 2 1 3 3 | 24 23 | 299 | 0.138680 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | 348 | -0.060033 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | 618 | -0.059470 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | 803 | -0.059470 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9906
Printed all single excitations greater than 0.195175
Printed all double excitations greater than 0.043665
--------------------------
Symmetry class Nr.: 1
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3831
Converging for 3 roots.
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 5 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 6 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 1
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.607910
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.3362808062 9.1506662187
2 0.4739873237 12.8978511760
3 0.6100120402 16.5992719987
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 1 1 -123.821969862776115
@@ 1 2 -123.684263345223556
@@ 1 3 -123.548238628726793
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1507 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0258 %
Double Excitation Contribution (+/-): 0.1388 % / 0.8354 %
||T1||/||T2|| : 10.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049645 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033380 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019846 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029213 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019846 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8979 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.0407 % / 0.5780 %
||T1||/||T2|| : 12.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.989901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020682 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016731 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.040891 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.040891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 0.6968 % / 1.0132 %
||T1||/||T2|| : 7.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.656175 |
| 2 2 | 2 1 | 35 | | -0.221739 |
| 3 3 | 1 1 | 39 | | 0.656195 |
| 3 3 | 2 1 | 40 | | -0.221746 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.026247 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.026248 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026153
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= 0.610012
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336277 9.150566
2 0.473987 12.897838
3 0.610016 16.599389
Converged root to diff. -0.000004 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 3 -123.548234344082033
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1506 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0258 %
Double Excitation Contribution (+/-): 0.1388 % / 0.8354 %
||T1||/||T2|| : 10.0818
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986520 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049644 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033380 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019846 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029213 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019846 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029213 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199023
Printed all double excitations greater than 0.019741
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8978 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3813 %
Double Excitation Contribution (+/-): 0.0407 % / 0.5780 %
||T1||/||T2|| : 12.6743
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.989901 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020682 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016731 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.040891 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.040891 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199380
Printed all double excitations greater than 0.015731
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 16.5994 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.2900 %
Double Excitation Contribution (+/-): 0.6968 % / 1.0132 %
||T1||/||T2|| : 7.5815
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 2 | 1 1 | 34 | | 0.656175 |
| 2 2 | 2 1 | 35 | | -0.221739 |
| 3 3 | 1 1 | 39 | | 0.656195 |
| 3 3 | 2 1 | 40 | | -0.221746 |
+-----------------------------------------------------------------------------+
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | -0.026247 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | -0.026248 |
| 3 2 3 2 | 1 1 1 1 | 39 34 | (+) 775 | -0.045264 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9813
Printed all single excitations greater than 0.198283
Printed all double excitations greater than 0.026153
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= 0.473987
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336585 9.158933
2 0.474041 12.899317
Converged root to diff. -0.000054 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 2 -123.684209478515456
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1589 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0311 %
Double Excitation Contribution (+/-): 0.1379 % / 0.8310 %
||T1||/||T2|| : 10.1099
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986547 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049569 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033364 |
| 2 1 2 1 | 1 1 1 3 | 34 23 | (-) 584 | 0.019723 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.029090 |
| 3 1 3 1 | 1 1 1 3 | 39 23 | (-) 764 | 0.019723 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.029090 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9896
Printed all single excitations greater than 0.199029
Printed all double excitations greater than 0.019686
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 12.8993 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.3831 %
Double Excitation Contribution (+/-): 0.0404 % / 0.5765 %
||T1||/||T2|| : 12.6926
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 2 3 | 24 | | 0.989909 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.020631 |
| 1 1 1 1 | 4 2 3 3 | 26 24 | (-) 349 | -0.016727 |
| 2 2 1 1 | 2 1 3 3 | 12 11 | (-) 1023 | -0.040861 |
| 3 3 1 1 | 2 1 3 3 | 12 11 | (-) 1429 | -0.040861 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9919
Printed all single excitations greater than 0.199382
Printed all double excitations greater than 0.015709
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336585
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336866 9.166598
Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.336866
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.336866 9.166587
Converged root to diff. 0.000000 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 1 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 1 1 -123.821384798354060
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 9.1666 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.0362 %
Double Excitation Contribution (+/-): 0.1370 % / 0.8268 %
||T1||/||T2|| : 10.1369
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 1 | 1 3 | 23 | | 0.986563 |
+-----------------------------------------------------------------------------+
| 1 1 1 1 | 2 1 3 3 | 24 23 | (-) 299 | 0.049501 |
| 1 1 1 1 | 4 1 3 3 | 26 23 | (-) 348 | -0.033352 |
| 2 1 2 1 | 2 1 1 3 | 35 23 | (-) 618 | -0.028970 |
| 3 1 3 1 | 2 1 1 3 | 40 23 | (-) 803 | -0.028970 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9892
Printed all single excitations greater than 0.199034
Printed all double excitations greater than 0.019635
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 8 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 9 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.719357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854323095 7.7670082387
2 0.5302168480 14.4279343665
3 0.6847797153 18.6338039312
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.872818359468752
@@ 2 2 -123.628033820893691
@@ 2 3 -123.473470953668112
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9069 %
Double Excitation Contribution : 5.0931 %
||T1||/||T2|| : 4.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964295 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084707 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102349 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054779 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087820 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.050031 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052118 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2218 %
Double Excitation Contribution : 9.7782 %
||T1||/||T2|| : 3.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.941239 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258634 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075757 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.086718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9523 %
Double Excitation Contribution : 92.0477 %
||T1||/||T2|| : 0.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.248959 |
| 2 1 | 1 2 | 6 | | 0.056912 |
| 2 1 | 2 3 | 12 | | -0.057490 |
| 2 1 | 3 3 | 13 | | 0.080416 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830749 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.438014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.056400
Printed all double excitations greater than 0.191883
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= 0.684780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285498 7.768797
2 0.530263 14.429198
3 0.685289 18.647667
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= 0.685289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285497 7.768773
2 0.530263 14.429181
3 0.685282 18.647467
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.472968859051207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9123 %
Double Excitation Contribution : 5.0877 %
||T1||/||T2|| : 4.3192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964319 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084596 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102309 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054769 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087806 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049979 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052113 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2297 %
Double Excitation Contribution : 9.7703 %
||T1||/||T2|| : 3.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.941279 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258522 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075719 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.086705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189979
Printed all double excitations greater than 0.062515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0182 %
Double Excitation Contribution : 91.9818 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | 0.250102 |
| 2 1 | 1 2 | 6 | | 0.057345 |
| 2 1 | 2 3 | 12 | | -0.057609 |
| 2 1 | 3 3 | 13 | | 0.080449 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830169 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.438314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.056633
Printed all double excitations greater than 0.191814
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= 0.530263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285772 7.776259
2 0.530457 14.434467
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= 0.530457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285772 7.776250
2 0.530457 14.434461
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 -123.627793985309708
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9373 %
Double Excitation Contribution : 5.0627 %
||T1||/||T2|| : 4.3304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964434 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084124 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102188 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054740 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087771 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049605 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052114 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.045001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2811 %
Double Excitation Contribution : 9.7189 %
||T1||/||T2|| : 3.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 2 3 | 12 | | 0.941540 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.257741 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | 496 | -0.075608 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | -0.086520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190033
Printed all double excitations greater than 0.062350
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286150 7.786529
Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286149 7.786516
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 -123.872101474586387
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9710 %
Double Excitation Contribution : 5.0290 %
||T1||/||T2|| : 4.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.964593 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083493 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102012 |
| 2 1 1 1 | 2 6 2 2 | 7 17 | 455 | 0.054693 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087712 |
| 1 1 2 1 | 1 6 1 2 | 16 17 | 464 | 0.049131 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | 497 | 0.052102 |
| 3 3 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044851
*******************************************************************************
--------------------------
Symmetry class Nr.: 2
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 11 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 12 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 2
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.702500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859199266 5.0591385546
2 0.4996984675 13.5974869893
3 0.6699856122 18.2312359099
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 2 1 -123.972330742343885
@@ 2 2 -123.658552201392865
@@ 2 3 -123.488265056686515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4724 %
Double Excitation Contribution (+/-): 0.0589 % / 0.4688 %
||T1||/||T2|| : 13.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950675 |
| 2 1 | 2 3 | 12 | | -0.296990 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021132 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033046 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020207 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015232 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2206 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6961 %
||T1||/||T2|| : 11.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.289001 |
| 2 1 | 2 3 | 12 | | 0.952717 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024724 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032948 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018382 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036635 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029618 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7890 %
Double Excitation Contribution (+/-): 0.4705 % / 74.7406 %
||T1||/||T2|| : 0.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.487953 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.763714 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.357244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.099577
Printed all double excitations greater than 0.173449
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= 0.669986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185953 5.060035
2 0.499728 13.598303
3 0.670448 18.243807
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= 0.670448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185952 5.060022
2 0.499728 13.598292
3 0.670442 18.243665
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 3 -123.487808312673053
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4725 %
Double Excitation Contribution (+/-): 0.0589 % / 0.4687 %
||T1||/||T2|| : 13.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950666 |
| 2 1 | 2 3 | 12 | | -0.297022 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021115 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033045 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020208 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015233 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6959 %
||T1||/||T2|| : 11.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.289019 |
| 2 1 | 2 3 | 12 | | 0.952712 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024722 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032948 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018382 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036616 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029620 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9778 %
Double Excitation Contribution (+/-): 0.4685 % / 74.5537 %
||T1||/||T2|| : 0.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 2 | 1 1 | 16 | | -0.489839 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.762515 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.357225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.099956
Printed all double excitations greater than 0.173231
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= 0.499728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186162 5.065723
2 0.499947 13.604245
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= 0.499947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186162 5.065718
2 0.499947 13.604241
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 2 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 2 2 -123.658304012655648
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0585 % / 0.4657 %
||T1||/||T2|| : 13.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950615 |
| 2 1 | 2 3 | 12 | | -0.297224 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021002 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032984 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020193 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.015090 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2270 %
Double Excitation Contribution (+/-): 0.0822 % / 0.6908 %
||T1||/||T2|| : 11.3301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.289220 |
| 2 1 | 2 3 | 12 | | 0.952681 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024665 |
| 1 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.032696 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.018226 |
| 1 1 2 1 | 5 7 1 2 | 20 18 | (-) 496 | 0.036510 |
| 1 1 2 1 | 6 7 1 2 | 21 18 | (-) 497 | -0.029600 |
| 1 1 2 1 | 8 7 1 2 | 23 18 | (-) 499 | 0.025570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017584
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186477 5.074292
Vector nr. 10 of symmetry 2 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186477 5.074286
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 -123.971774077265636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.0580 % / 0.4616 %
||T1||/||T2|| : 13.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 1 | 1 3 | 11 | | 0.950556 |
| 2 1 | 2 3 | 12 | | -0.297466 |
+-----------------------------------------------------------------------------+
| 2 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020837 |
| 2 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032903 |
| 2 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020178 |
| 1 1 2 1 | 6 6 1 2 | 21 17 | (-) 469 | -0.014897 |
| 1 1 2 1 | 7 6 1 2 | 22 17 | (-) 470 | 0.015194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014417
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1680
Converging for 3 roots.
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 14 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 15 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.719357
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.2854323095 7.7670082387
2 0.5302168480 14.4279343665
3 0.6847797153 18.6338039312
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.872818359468752
@@ 3 2 -123.628033820893705
@@ 3 3 -123.473470953668127
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7670 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9069 %
Double Excitation Contribution : 5.0931 %
||T1||/||T2|| : 4.3168
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964295 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084707 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102349 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054779 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087820 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.050031 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052118 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054779 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194840
Printed all double excitations greater than 0.045136
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4279 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2218 %
Double Excitation Contribution : 9.7782 %
||T1||/||T2|| : 3.0376
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.941239 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258634 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075757 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.086718 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189970
Printed all double excitations greater than 0.062540
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6338 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 7.9523 %
Double Excitation Contribution : 92.0477 %
||T1||/||T2|| : 0.2939
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.248959 |
| 3 1 | 1 2 | 6 | | 0.056912 |
| 3 1 | 2 3 | 12 | | -0.057490 |
| 3 1 | 3 3 | 13 | | 0.080416 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830749 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.438014 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9783
Printed all single excitations greater than 0.056400
Printed all double excitations greater than 0.191883
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= 0.684780
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285498 7.768797
2 0.530263 14.429198
3 0.685289 18.647667
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= 0.685289
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285497 7.768773
2 0.530263 14.429181
3 0.685282 18.647467
Converged root to diff. 0.000007 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.472968859051207
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7688 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9123 %
Double Excitation Contribution : 5.0877 %
||T1||/||T2|| : 4.3192
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964319 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084596 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102309 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054769 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087806 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049979 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052113 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054769 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194846
Printed all double excitations greater than 0.045112
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4292 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2297 %
Double Excitation Contribution : 9.7703 %
||T1||/||T2|| : 3.0389
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.941279 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.258522 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075719 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.086705 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.189979
Printed all double excitations greater than 0.062515
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.6475 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 8.0182 %
Double Excitation Contribution : 91.9818 %
||T1||/||T2|| : 0.2952
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | 0.250102 |
| 3 1 | 1 2 | 6 | | 0.057345 |
| 3 1 | 2 3 | 12 | | -0.057609 |
| 3 1 | 3 3 | 13 | | 0.080449 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | 0.830169 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.438314 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9782
Printed all single excitations greater than 0.056633
Printed all double excitations greater than 0.191814
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= 0.530263
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285772 7.776259
2 0.530457 14.434467
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= 0.530457
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.285772 7.776250
2 0.530457 14.434461
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 -123.627793985309722
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7763 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9373 %
Double Excitation Contribution : 5.0627 %
||T1||/||T2|| : 4.3304
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964434 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.084124 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102188 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054740 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087771 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049605 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052114 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054740 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9831
Printed all single excitations greater than 0.194872
Printed all double excitations greater than 0.045001
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 14.4345 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 90.2811 %
Double Excitation Contribution : 9.7189 %
||T1||/||T2|| : 3.0478
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 2 3 | 12 | | 0.941540 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.257741 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | 496 | -0.075608 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | -0.086520 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9829
Printed all single excitations greater than 0.190033
Printed all double excitations greater than 0.062350
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.285772
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286150 7.786529
Vector nr. 13 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.286150
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.286149 7.786516
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 -123.872101474586373
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 7.7865 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 94.9710 %
Double Excitation Contribution : 5.0290 %
||T1||/||T2|| : 4.3456
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.964593 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | 453 | -0.083493 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | 454 | 0.102012 |
| 3 1 1 1 | 2 6 2 2 | 7 17 | 455 | -0.054693 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | 456 | -0.087712 |
| 1 1 3 1 | 4 6 1 2 | 21 17 | 469 | 0.049131 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | 497 | 0.052102 |
| 3 2 2 1 | 5 3 1 2 | 11 8 | 1327 | 0.054693 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9832
Printed all single excitations greater than 0.194906
Printed all double excitations greater than 0.044851
*******************************************************************************
--------------------------
Symmetry class Nr.: 3
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 3332
Converging for 3 roots.
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 17 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 18 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 3
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.702500
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.1859199266 5.0591385546
2 0.4996984675 13.5974869893
3 0.6699856122 18.2312359099
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 3 1 -123.972330742343871
@@ 3 2 -123.658552201392880
@@ 3 3 -123.488265056686515
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0591 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4724 %
Double Excitation Contribution (+/-): 0.0589 % / 0.4688 %
||T1||/||T2|| : 13.7306
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950675 |
| 3 1 | 2 3 | 12 | | -0.296990 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021132 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033046 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020207 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015232 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015477 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014527
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5975 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2206 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6961 %
||T1||/||T2|| : 11.2829
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.289001 |
| 3 1 | 2 3 | 12 | | 0.952717 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024724 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018382 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032948 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036635 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029618 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025579 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017657
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2312 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.7890 %
Double Excitation Contribution (+/-): 0.4705 % / 74.7406 %
||T1||/||T2|| : 0.5741
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.487953 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.763714 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.357244 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.099577
Printed all double excitations greater than 0.173449
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= 0.669986
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185953 5.060035
2 0.499728 13.598303
3 0.670448 18.243807
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= 0.670448
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.185952 5.060022
2 0.499728 13.598292
3 0.670442 18.243665
Converged root to diff. 0.000005 for root 3 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 3 -123.487808312673067
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0600 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4725 %
Double Excitation Contribution (+/-): 0.0589 % / 0.4687 %
||T1||/||T2|| : 13.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950666 |
| 3 1 | 2 3 | 12 | | -0.297022 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021115 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.033045 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020208 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015233 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015476 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199472
Printed all double excitations greater than 0.014526
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.5983 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2208 %
Double Excitation Contribution (+/-): 0.0833 % / 0.6959 %
||T1||/||T2|| : 11.2840
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.289019 |
| 3 1 | 2 3 | 12 | | 0.952712 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024722 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018382 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032948 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036616 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029620 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025575 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9980
Printed all single excitations greater than 0.199219
Printed all double excitations greater than 0.017655
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.2437 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 24.9778 %
Double Excitation Contribution (+/-): 0.4685 % / 74.5537 %
||T1||/||T2|| : 0.5770
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 1 3 | 1 1 | 18 | | -0.489839 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | -0.762515 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.357225 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9742
Printed all single excitations greater than 0.099956
Printed all double excitations greater than 0.173231
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= 0.499728
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186162 5.065723
2 0.499947 13.604245
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= 0.499947
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186162 5.065718
2 0.499947 13.604241
Converged root to diff. 0.000000 for root 2 in 3 iterations
Total excited state energies for states of symmetry/spin 3 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 3 2 -123.658304012655663
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0657 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4758 %
Double Excitation Contribution (+/-): 0.0585 % / 0.4657 %
||T1||/||T2|| : 13.7756
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950615 |
| 3 1 | 2 3 | 12 | | -0.297224 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.021002 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032984 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020193 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.015090 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015357 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199475
Printed all double excitations greater than 0.014480
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 13.6042 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.2270 %
Double Excitation Contribution (+/-): 0.0822 % / 0.6908 %
||T1||/||T2|| : 11.3301
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.289220 |
| 3 1 | 2 3 | 12 | | 0.952681 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.024665 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.018226 |
| 1 1 3 1 | 5 6 1 2 | 22 17 | (-) 470 | 0.032696 |
| 1 1 3 1 | 3 7 1 2 | 20 18 | (-) 496 | 0.036510 |
| 1 1 3 1 | 4 7 1 2 | 21 18 | (-) 497 | -0.029600 |
| 1 1 3 1 | 6 7 1 2 | 23 18 | (-) 499 | 0.025570 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9981
Printed all single excitations greater than 0.199226
Printed all double excitations greater than 0.017584
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186162
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186477 5.074292
Vector nr. 16 of symmetry 3 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.186477
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.186477 5.074286
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 -123.971774077265636
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 5.0743 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 99.4804 %
Double Excitation Contribution (+/-): 0.0580 % / 0.4616 %
||T1||/||T2|| : 13.8364
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 3 1 | 1 3 | 11 | | 0.950556 |
| 3 1 | 2 3 | 12 | | -0.297466 |
+-----------------------------------------------------------------------------+
| 3 1 1 1 | 5 6 1 2 | 5 17 | (-) 453 | 0.020837 |
| 3 1 1 1 | 1 6 2 2 | 6 17 | (-) 454 | -0.032903 |
| 3 1 1 1 | 3 6 2 2 | 8 17 | (-) 456 | 0.020178 |
| 4 1 2 1 | 1 6 1 2 | 16 17 | (-) 464 | -0.014897 |
| 4 1 2 1 | 2 6 1 2 | 17 17 | (-) 465 | 0.015194 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9972
Printed all single excitations greater than 0.199480
Printed all double excitations greater than 0.014417
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 1
--------------------------
Length of Excitation vectors in this class is: 1488
Converging for 3 roots.
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 20 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 21 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 1
CC3 excitation energies with Omega= 0.666536
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5230134371 14.2319195827
2 0.6523319339 17.7508548865
3 0.6647264337 18.0881263831
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.635237231875053
@@ 4 2 -123.505918735004272
@@ 4 3 -123.493524235186868
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2319 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3904 %
Double Excitation Contribution : 90.6096 %
||T1||/||T2|| : 0.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.152424 |
| 3 2 | 1 1 | 7 | | -0.152424 |
| 4 1 | 1 3 | 5 | | -0.207405 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836527 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310176 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310176 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.061287
Printed all double excitations greater than 0.190378
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2933 %
Double Excitation Contribution : 6.7067 %
||T1||/||T2|| : 3.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.652999 |
| 3 2 | 1 1 | 7 | | 0.652999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054939 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.054939 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062873 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062873 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062873 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2340 %
Double Excitation Contribution : 11.7660 %
||T1||/||T2|| : 2.7384
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.633998 |
| 3 2 | 1 1 | 7 | | 0.633998 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.216936 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.187866
Printed all double excitations greater than 0.068603
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= 0.664726
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523033 14.232452
2 0.652332 17.750867
3 0.664727 18.088138
Converged root to diff. -0.000000 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.493523795167008
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2325 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3912 %
Double Excitation Contribution : 90.6088 %
||T1||/||T2|| : 0.3219
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.152437 |
| 3 2 | 1 1 | 7 | | -0.152437 |
| 4 1 | 1 3 | 5 | | -0.207404 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836523 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310175 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310175 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.061290
Printed all double excitations greater than 0.190377
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7509 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.2933 %
Double Excitation Contribution : 6.7067 %
||T1||/||T2|| : 3.7297
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.652999 |
| 3 2 | 1 1 | 7 | | 0.652999 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054939 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.054939 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062873 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062873 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062873 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062873 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9352
Printed all single excitations greater than 0.193177
Printed all double excitations greater than 0.051794
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 18.0881 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 88.2327 %
Double Excitation Contribution : 11.7673 %
||T1||/||T2|| : 2.7383
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.633993 |
| 3 2 | 1 1 | 7 | | 0.633993 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.216963 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9225
Printed all single excitations greater than 0.187864
Printed all double excitations greater than 0.068607
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= 0.652332
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.523168 14.236124
2 0.652343 17.751168
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.505907236679121
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2361 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.3973 %
Double Excitation Contribution : 90.6027 %
||T1||/||T2|| : 0.3221
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.152478 |
| 3 2 | 1 1 | 7 | | -0.152478 |
| 4 1 | 1 3 | 5 | | -0.207488 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.836475 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310191 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310191 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.061310
Printed all double excitations greater than 0.190371
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.7512 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 93.3002 %
Double Excitation Contribution : 6.6998 %
||T1||/||T2|| : 3.7317
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.653028 |
| 3 2 | 1 1 | 7 | | 0.653028 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | -0.054932 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.054932 |
| 4 1 1 1 | 2 8 2 2 | 4 19 | 1076 | -0.062814 |
| 3 1 2 1 | 3 8 1 2 | 9 19 | 1081 | -0.062814 |
| 3 1 2 1 | 5 10 1 3 | 11 32 | 1291 | 0.062814 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | 1296 | 0.062814 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9353
Printed all single excitations greater than 0.193184
Printed all double excitations greater than 0.051768
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.523168
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524494 14.272209
Vector nr. 19 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.524494
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.524481 14.271858
Converged root to diff. 0.000013 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 1
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.633769524275522
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 14.2719 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 9.4980 %
Double Excitation Contribution : 90.5020 %
||T1||/||T2|| : 0.3240
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.153401 |
| 3 2 | 1 1 | 7 | | -0.153401 |
| 4 1 | 1 3 | 5 | | -0.208428 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | 291 | -0.835544 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | 292 | 0.310632 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | 319 | 0.310632 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9908
Printed all single excitations greater than 0.061638
Printed all double excitations greater than 0.190265
*******************************************************************************
--------------------------
Symmetry class Nr.: 4
Multiplicity : 3
--------------------------
Length of Excitation vectors in this class is: 2960
Converging for 3 roots.
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 23 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
Vector nr. 24 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CCSD RE vector
SYMMETRY CLASS NR. 4
MULTIPLICITY 3
CC3 excitation energies with Omega= 0.662232
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.5091192154 13.8538385798
2 0.6324326939 17.2093690203
3 0.6604717747 17.9723512207
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@ 4 1 -123.649131453495585
@@ 4 2 -123.525817975044021
@@ 4 3 -123.497778894247944
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8538 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0109 %
Double Excitation Contribution (+/-): 0.6262 % / 83.3629 %
||T1||/||T2|| : 0.4366
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.271268 |
| 3 2 | 1 1 | 7 | | 0.271268 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.802876 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294362 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294362 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.080027
Printed all double excitations greater than 0.183291
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2094 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1041 %
Double Excitation Contribution (+/-): 0.4086 % / 1.4872 %
||T1||/||T2|| : 7.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661323 |
| 2 3 | 2 1 | 13 | | -0.209429 |
| 3 2 | 1 1 | 7 | | 0.661323 |
| 3 2 | 2 1 | 8 | | -0.209429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030463 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9724 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5216 %
Double Excitation Contribution (+/-): 0.4105 % / 3.0679 %
||T1||/||T2|| : 5.2677
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.662417 |
| 2 3 | 2 1 | 13 | | -0.200974 |
| 3 2 | 1 1 | 7 | | -0.662417 |
| 3 2 | 2 1 | 8 | | 0.200974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.110381 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196491
Printed all double excitations greater than 0.037301
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= 0.660472
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509139 13.854383
2 0.632429 17.209274
3 0.660469 17.972271
Converged root to diff. 0.000003 for root 3 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 3 -123.497781831139918
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8544 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0145 %
Double Excitation Contribution (+/-): 0.6262 % / 83.3594 %
||T1||/||T2|| : 0.4367
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.271298 |
| 3 2 | 1 1 | 7 | | 0.271298 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.802859 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294356 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294356 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.080036
Printed all double excitations greater than 0.183287
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2093 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1041 %
Double Excitation Contribution (+/-): 0.4086 % / 1.4872 %
||T1||/||T2|| : 7.1935
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661323 |
| 2 3 | 2 1 | 13 | | -0.209429 |
| 3 2 | 1 1 | 7 | | 0.661323 |
| 3 2 | 2 1 | 8 | | -0.209429 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030463 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030463 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198095
Printed all double excitations greater than 0.027538
Analysis of the Coupled Cluster Excitation Vector Number : 3
-------------------------------------------------------------
Excitation Energy : 17.9723 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 96.5212 %
Double Excitation Contribution (+/-): 0.4105 % / 3.0683 %
||T1||/||T2|| : 5.2674
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.662415 |
| 2 3 | 2 1 | 13 | | -0.200974 |
| 3 2 | 1 1 | 7 | | -0.662415 |
| 3 2 | 2 1 | 8 | | 0.200974 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.110396 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9852
Printed all single excitations greater than 0.196490
Printed all double excitations greater than 0.037303
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= 0.632429
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.509445 13.862692
2 0.632440 17.209561
Converged root to diff. -0.000011 for root 2 in 2 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 2 -123.525810908593840
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8627 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.0385 %
Double Excitation Contribution (+/-): 0.6246 % / 83.3369 %
||T1||/||T2|| : 0.4371
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.271496 |
| 3 2 | 1 1 | 7 | | 0.271496 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.802647 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294461 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294461 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9824
Printed all single excitations greater than 0.080096
Printed all double excitations greater than 0.183261
Analysis of the Coupled Cluster Excitation Vector Number : 2
-------------------------------------------------------------
Excitation Energy : 17.2096 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 98.1080 %
Double Excitation Contribution (+/-): 0.4078 % / 1.4842 %
||T1||/||T2|| : 7.2010
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | 0.661343 |
| 2 3 | 2 1 | 13 | | -0.209423 |
| 3 2 | 1 1 | 7 | | 0.661343 |
| 3 2 | 2 1 | 8 | | -0.209423 |
+-----------------------------------------------------------------------------+
| 4 1 1 1 | 2 8 2 2 | 4 19 | (-) 1076 | 0.030399 |
| 2 1 3 1 | 5 10 1 3 | 16 32 | (-) 1296 | 0.030399 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9820
Printed all single excitations greater than 0.198099
Printed all double excitations greater than 0.027510
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.509445
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510775 13.898907
Vector nr. 22 of symmetry 4 found on file - RESTART SUCCESS
Start vector is a CC3 RE vector
CC3 excitation energies with Omega= 0.510775
=====================================================
(conversion factor used: 1 au = 27.2113957 eV)
Excitation no. Hartree eV
-------------- ------- --
1 0.510764 13.898584
Converged root to diff. 0.000012 for root 1 in 3 iterations
Total excited state energies for states of symmetry/spin 4 3
Excitation no. Energy (Hartree)
-------------------------------------
@@@ 4 1 -123.647487077830831
Analysis of the Coupled Cluster Excitation Vector Number : 1
-------------------------------------------------------------
Excitation Energy : 13.8986 eV
CC_PRAM:Overall Contribution of the Different Components
--------------------------------------------------------
Single Excitation Contribution : 16.2385 %
Double Excitation Contribution (+/-): 0.6176 % / 83.1439 %
||T1||/||T2|| : 0.4403
Norm of Total Amplitude Vector : 1.0000
+=============================================================================+
| symmetry| orbital index | Excitation Numbers | Amplitude |
| Index | a b i j | NAI NBJ | NAIBJ | |
+=============================================================================+
| 2 3 | 1 1 | 12 | | -0.273156 |
| 3 2 | 1 1 | 7 | | 0.273156 |
+-----------------------------------------------------------------------------+
| 3 2 1 1 | 1 1 3 3 | 11 11 | (-) 291 | -0.801339 |
| 3 2 1 1 | 2 1 3 3 | 12 11 | (-) 292 | 0.294647 |
| 3 2 1 1 | 1 2 3 3 | 11 12 | (-) 319 | 0.294647 |
+=============================================================================+
Norm of Printed Amplitude Vector : 0.9823
Printed all single excitations greater than 0.080594
Printed all double excitations greater than 0.183043
*******************************************************************************
*******************************************************************************
* *
* *
* SUMMARY OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
Total SCF energy: -123.8992328618
Total MP2 energy: -124.1389027209
Total CC2 energy: -124.1411480462
+=============================================================================+
| sym. | Exci. | CC2 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3714568 | 10.10785 | 81525.338 | 97.73 |
| ^1A1 | 2 | 0.5821985 | 15.84243 | 127777.809 | 98.08 |
| ^1A1 | 3 | 0.6544585 | 17.80872 | 143637.034 | 96.52 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3372321 | 9.17655 | 74013.889 | 99.54 |
| ^3A1 | 2 | 0.4684772 | 12.74791 | 102818.857 | 99.82 |
| ^3A1 | 3 | 0.6101345 | 16.60260 | 133909.042 | 98.95 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2895126 | 7.87804 | 63540.680 | 97.64 |
| ^1B1 | 2 | 0.5417186 | 14.74091 | 118893.498 | 97.65 |
| ^1B1 | 3 | 0.7179455 | 19.53629 | 157570.821 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1813510 | 4.93481 | 39801.939 | 99.74 |
| ^3B1 | 2 | 0.4983359 | 13.56041 | 109372.086 | 99.75 |
| ^3B1 | 3 | 0.6979908 | 18.99330 | 153191.282 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2895126 | 7.87804 | 63540.680 | 97.64 |
| ^1B2 | 2 | 0.5417186 | 14.74091 | 118893.498 | 97.65 |
| ^1B2 | 3 | 0.7179455 | 19.53629 | 157570.821 | 95.29 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1813510 | 4.93481 | 39801.939 | 99.74 |
| ^3B2 | 2 | 0.4983359 | 13.56041 | 109372.086 | 99.75 |
| ^3B2 | 3 | 0.6979908 | 18.99330 | 153191.282 | 98.41 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.6526029 | 17.75823 | 143229.785 | 96.25 |
| ^1A2 | 2 | 0.6544591 | 17.80874 | 143637.165 | 95.57 |
| ^1A2 | 3 | 0.8799335 | 23.94421 | 193123.069 | 83.33 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.6319851 | 17.19719 | 138704.695 | 98.85 |
| ^3A2 | 2 | 0.6506778 | 17.70584 | 142807.265 | 98.61 |
| ^3A2 | 3 | 0.8567925 | 23.31451 | 188044.209 | 99.77 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7696912702
2 ^1A1 -123.5589495050
3 ^1A1 -123.4866895564
1 ^3A1 -123.8039159499
2 ^3A1 -123.6726708580
3 ^3A1 -123.5310135511
1 ^1B1 -123.8516354052
2 ^1B1 -123.5994294053
3 ^1B1 -123.4232025520
1 ^3B1 -123.9597970666
2 ^3B1 -123.6428121484
3 ^3B1 -123.4431572003
1 ^1B2 -123.8516354052
2 ^1B2 -123.5994294053
3 ^1B2 -123.4232025520
1 ^3B2 -123.9597970666
2 ^3B2 -123.6428121484
3 ^3B2 -123.4431572003
1 ^1A2 -123.4885451193
2 ^1A2 -123.4866889636
3 ^1A2 -123.2612145925
1 ^3A2 -123.5091629493
2 ^3A2 -123.4904702660
3 ^3A2 -123.2843555785
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1411480462
Total CCSD energy: -124.1532411292
+=============================================================================+
| sym. | Exci. | CCSD Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3716252 | 10.11244 | 81562.294 | 95.77 |
| ^1A1 | 2 | 0.5528930 | 15.04498 | 121345.976 | 19.92 |
| ^1A1 | 3 | 0.5725643 | 15.58027 | 125663.344 | 90.59 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3401823 | 9.25683 | 74661.388 | 99.15 |
| ^3A1 | 2 | 0.4740237 | 12.89884 | 104036.178 | 99.45 |
| ^3A1 | 3 | 0.6079098 | 16.54207 | 133420.775 | 98.66 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2880925 | 7.83940 | 63228.993 | 95.38 |
| ^1B1 | 2 | 0.5322142 | 14.48228 | 116807.510 | 91.22 |
| ^1B1 | 3 | 0.7193569 | 19.57470 | 157880.583 | 28.95 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1870565 | 5.09007 | 41054.153 | 99.53 |
| ^3B1 | 2 | 0.5014757 | 13.64585 | 110061.185 | 99.32 |
| ^3B1 | 3 | 0.7025004 | 19.11601 | 154181.008 | 73.45 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2880925 | 7.83940 | 63228.993 | 95.38 |
| ^1B2 | 2 | 0.5322142 | 14.48228 | 116807.510 | 91.22 |
| ^1B2 | 3 | 0.7193569 | 19.57470 | 157880.583 | 28.95 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1870565 | 5.09007 | 41054.153 | 99.53 |
| ^3B2 | 2 | 0.5014757 | 13.64585 | 110061.185 | 99.32 |
| ^3B2 | 3 | 0.7025004 | 19.11601 | 154181.008 | 73.45 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5528984 | 15.04513 | 121347.173 | 13.35 |
| ^1A2 | 2 | 0.6520472 | 17.74311 | 143107.813 | 94.80 |
| ^1A2 | 3 | 0.6665355 | 18.13735 | 146287.642 | 85.78 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5412737 | 14.72881 | 118795.838 | 24.84 |
| ^3A2 | 2 | 0.6310887 | 17.17280 | 138507.949 | 98.53 |
| ^3A2 | 3 | 0.6622317 | 18.02024 | 145343.048 | 95.88 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7816159682
2 ^1A1 -123.6003481780
3 ^1A1 -123.5806767987
1 ^3A1 -123.8130588097
2 ^3A1 -123.6792174204
3 ^3A1 -123.5453313431
1 ^1B1 -123.8651486357
2 ^1B1 -123.6210269505
3 ^1B1 -123.4338842554
1 ^3B1 -123.9661846417
2 ^3B1 -123.6517654666
3 ^3B1 -123.4507407626
1 ^1B2 -123.8651486357
2 ^1B2 -123.6210269505
3 ^1B2 -123.4338842554
1 ^3B2 -123.9661846417
2 ^3B2 -123.6517654666
3 ^3B2 -123.4507407626
1 ^1A2 -123.6003427230
2 ^1A2 -123.5011939514
3 ^1A2 -123.4867055817
1 ^3A2 -123.6119674605
2 ^3A2 -123.5221524705
3 ^3A2 -123.4910094677
Total SCF energy: -123.8992328618
Total RSTAR energy: -124.1532411292
Total CC3 energy: -124.1582506689
+=============================================================================+
| sym. | Exci. | CC3 Excitation energies | ||T1|| |
|(spin, | +------------------------------------------------------------+
| spat) | | Hartree | eV. | cm-1 | % |
+=============================================================================+
| ^1A1 | 1 | 0.3682909 | 10.02171 | 80830.510 | 95.23 |
| ^1A1 | 2 | 0.5244845 | 14.27195 | 115111.051 | 14.61 |
| ^1A1 | 3 | 0.5670067 | 15.42904 | 124443.579 | 70.60 |
+-----------------------------------------------------------------------------+
| ^3A1 | 1 | 0.3368659 | 9.16659 | 73933.512 | 99.04 |
| ^3A1 | 2 | 0.4740412 | 12.89932 | 104040.015 | 99.38 |
| ^3A1 | 3 | 0.6100163 | 16.59939 | 133883.107 | 98.29 |
+-----------------------------------------------------------------------------+
| ^1B1 | 1 | 0.2861492 | 7.78652 | 62802.488 | 94.97 |
| ^1B1 | 2 | 0.5304567 | 14.43446 | 116421.784 | 90.28 |
| ^1B1 | 3 | 0.6852818 | 18.64747 | 150401.971 | 8.02 |
+-----------------------------------------------------------------------------+
| ^3B1 | 1 | 0.1864766 | 5.07429 | 40926.881 | 99.48 |
| ^3B1 | 2 | 0.4999467 | 13.60424 | 109725.607 | 99.23 |
| ^3B1 | 3 | 0.6704424 | 18.24366 | 147145.088 | 24.98 |
+-----------------------------------------------------------------------------+
| ^1B2 | 1 | 0.2861492 | 7.78652 | 62802.488 | 94.97 |
| ^1B2 | 2 | 0.5304567 | 14.43446 | 116421.784 | 90.28 |
| ^1B2 | 3 | 0.6852818 | 18.64747 | 150401.971 | 8.02 |
+-----------------------------------------------------------------------------+
| ^3B2 | 1 | 0.1864766 | 5.07429 | 40926.881 | 99.48 |
| ^3B2 | 2 | 0.4999467 | 13.60424 | 109725.607 | 99.23 |
| ^3B2 | 3 | 0.6704424 | 18.24366 | 147145.088 | 24.98 |
+-----------------------------------------------------------------------------+
| ^1A2 | 1 | 0.5244811 | 14.27186 | 115110.305 | 9.50 |
| ^1A2 | 2 | 0.6523434 | 17.75117 | 143172.833 | 93.30 |
| ^1A2 | 3 | 0.6647269 | 18.08814 | 145890.684 | 88.23 |
+-----------------------------------------------------------------------------+
| ^3A2 | 1 | 0.5107636 | 13.89858 | 112099.650 | 16.24 |
| ^3A2 | 2 | 0.6324398 | 17.20956 | 138804.482 | 98.11 |
| ^3A2 | 3 | 0.6604688 | 17.97227 | 144956.153 | 96.52 |
+=============================================================================+
Total energies in Hartree:
1 ^1A1 -123.7899597631
2 ^1A1 -123.6337661247
3 ^1A1 -123.5912439999
1 ^3A1 -123.8213847984
2 ^3A1 -123.6842094785
3 ^3A1 -123.5482343441
1 ^1B1 -123.8721014746
2 ^1B1 -123.6277939853
3 ^1B1 -123.4729688591
1 ^3B1 -123.9717740773
2 ^3B1 -123.6583040127
3 ^3B1 -123.4878083127
1 ^1B2 -123.8721014746
2 ^1B2 -123.6277939853
3 ^1B2 -123.4729688591
1 ^3B2 -123.9717740773
2 ^3B2 -123.6583040127
3 ^3B2 -123.4878083127
1 ^1A2 -123.6337695243
2 ^1A2 -123.5059072367
3 ^1A2 -123.4935237952
1 ^3A2 -123.6474870778
2 ^3A2 -123.5258109086
3 ^3A2 -123.4977818311
1 a.u. = 27.21138 eV.
1 a.u. = 219474.62934 cm-1.
*******************************************************************************
*******************************************************************************
* *
* *
* END OF COUPLED CLUSTER CALCULATION *
* *
* *
*******************************************************************************
*******************************************************************************
CPU and wall time for CC : 781.306 113.709
Date and time (Linux) : Wed Oct 9 15:39:08 2019
Host name : nazare078.cluster
.-------------------------------------.
| End of Coupled Cluster Section (CC) |
`-------------------------------------'
Total CPU time used in DALTON: 13 minutes 2 seconds
Total wall time used in DALTON: 1 minute 54 seconds
Date and time (Linux) : Wed Oct 9 15:39:08 2019
Host name : nazare078.cluster
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